LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55984 -388.55984 1656.7879 -418.18854 -418.18854 5806.7408 -388.55984 0 100 -389.2281 -389.2281 -1.592921 45.429664 45.429682 -95.638108 -389.2281 0 200 -389.24732 -389.24732 -41.531363 -24.839622 -43.570629 -56.183838 -389.24732 0 300 -389.24918 -389.24918 -34.135861 -12.485574 -41.133925 -48.788083 -389.24918 0 400 -389.24944 -389.24944 -5.5840453 -9.9929689 -2.6494605 -4.1097066 -389.24944 0 500 -389.24961 -389.24961 -3.3459412 -14.849104 16.682464 -11.871184 -389.24961 0 600 -389.24962 -389.24962 -0.060486434 -0.12494996 -0.063314034 0.0068046883 -389.24962 0 700 -389.24962 -389.24962 0.00015440798 0.082357728 0.064979527 -0.14687403 -389.24962 0 800 -389.24962 -389.24962 -1.5054783e-06 -0.00087513878 0.00053089934 0.00033972301 -389.24962 0 900 -389.24962 -389.24962 -2.6658838e-05 -3.8427506e-05 -2.3808915e-05 -1.7740093e-05 -389.24962 0 1000 -389.24962 -389.24962 -1.5448177e-07 -8.7280795e-08 -2.8033633e-07 -9.5828195e-08 -389.24962 0 1100 -389.24962 -389.24962 -7.8619194e-08 -6.34002e-08 -8.3008973e-08 -8.9448411e-08 -389.24962 0 1200 -389.24962 -389.24962 -5.0109495e-07 -2.2846195e-08 -5.5796091e-07 -9.2247775e-07 -389.24962 0 1300 -389.24962 -389.24962 -8.3796131e-08 -1.5101304e-08 -2.0787168e-07 -2.8415413e-08 -389.24962 0 1335 -389.24962 -389.24962 -1.4206674e-07 -1.0230121e-07 -1.4947827e-07 -1.7442076e-07 -389.24962 0 Loop time of 1.16756 on 1 procs for 1335 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 = -388.559835332 -389.24961879 -389.24961879 Force two-norm initial, final = 7.73655 3.0435e-10 Force max component initial, final = 6.98209 2.09551e-10 Final line search alpha, max atom move = 1 2.09551e-10 Iterations, force evaluations = 1335 2669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85561 | 0.85561 | 0.85561 | 0.0 | 73.28 Neigh | 0.16433 | 0.16433 | 0.16433 | 0.0 | 14.07 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 3.74 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1037 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 400 Dangerous builds = 275 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 : 1335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335 -389.18159 -389.18159 -1586.5278 -1264.6766 -1241.8824 -2253.0245 -389.18159 0 1400 -389.58952 -389.58952 -441.55885 -532.71955 -338.05609 -453.9009 -389.58952 0 1500 -389.62123 -389.62123 162.04572 339.28154 32.6912 114.16442 -389.62123 0 1600 -389.62611 -389.62611 -54.988379 -79.489435 -66.220116 -19.255587 -389.62611 0 1700 -389.62661 -389.62661 -45.918318 -35.331238 -28.988002 -73.435714 -389.62661 0 1800 -389.62686 -389.62686 -7.7973838 -12.135029 -7.321338 -3.9357845 -389.62686 0 1900 -389.62691 -389.62691 1.084557 8.2085422 6.6731614 -11.628033 -389.62691 0 2000 -389.62693 -389.62693 2.5441383 0.4734811 0.097866629 7.0610672 -389.62693 0 2100 -389.62693 -389.62693 -1.5506823 -1.8778611 -1.8299508 -0.94423496 -389.62693 0 2200 -389.62694 -389.62694 0.40120596 0.2640776 0.53325024 0.40629005 -389.62694 0 2300 -389.62694 -389.62694 -0.0066981078 -0.5181203 0.49515542 0.0028705659 -389.62694 0 2400 -389.62694 -389.62694 0.092599274 0.075043614 0.072945882 0.12980833 -389.62694 0 2500 -389.62694 -389.62694 -0.00036416163 -0.0017857135 0.0021859417 -0.0014927131 -389.62694 0 2600 -389.62694 -389.62694 0.00015257269 0.028934291 0.0039088342 -0.032385407 -389.62694 0 2700 -389.62694 -389.62694 0.00023124717 0.00034899323 -1.4054861e-05 0.00035880313 -389.62694 0 2800 -389.62694 -389.62694 9.6685228e-08 5.8187586e-05 -3.6982308e-05 -2.0915222e-05 -389.62694 0 2900 -389.62694 -389.62694 -4.3160351e-08 -7.863149e-09 -5.9634155e-08 -6.1983748e-08 -389.62694 0 3000 -389.62694 -389.62694 -2.5253185e-08 5.8332915e-07 -6.1503988e-07 -4.4048818e-08 -389.62694 0 3100 -389.62694 -389.62694 3.4032747e-08 3.4685836e-08 3.7365157e-08 3.0047247e-08 -389.62694 0 3104 -389.62694 -389.62694 6.3414356e-09 3.2784776e-09 2.9843838e-09 1.2761445e-08 -389.62694 0 Loop time of 1.63648 on 1 procs for 1769 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 = -389.181589822 -389.626935852 -389.626935852 Force two-norm initial, final = 3.62815 1.71219e-11 Force max component initial, final = 2.72111 1.54128e-11 Final line search alpha, max atom move = 1 1.54128e-11 Iterations, force evaluations = 1769 3537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1706 | 1.1706 | 1.1706 | 0.0 | 71.53 Neigh | 0.26391 | 0.26391 | 0.26391 | 0.0 | 16.13 Comm | 0.06173 | 0.06173 | 0.06173 | 0.0 | 3.77 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1399 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 645 Dangerous builds = 501 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3104 -389.62694 -389.62694 6.33326e-09 3.2333339e-09 2.9694472e-09 1.2796999e-08 -389.62694 0 3127 -389.62694 -389.62694 -3.2214207e-10 2.4384723e-10 -6.9531452e-10 -5.1495892e-10 -389.62694 0 Loop time of 0.020468 on 1 procs for 23 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 = -389.626935852 -389.626935852 -389.626935852 Force two-norm initial, final = 1.67719e-11 1.77904e-12 Force max component initial, final = 1.53936e-11 8.364e-13 Final line search alpha, max atom move = 1 8.364e-13 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017527 | 0.017527 | 0.017527 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.002255 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 3127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3127 -389.61644 -389.61644 15.112282 -22.10333 47.695349 19.744826 -389.61644 0 3200 -389.61646 -389.61646 -1.0869091 -0.64800628 -1.5504877 -1.0622333 -389.61646 0 3300 -389.61646 -389.61646 -0.13377558 -0.091084197 -0.30567632 -0.0045662248 -389.61646 0 3400 -389.61646 -389.61646 -0.13449119 -0.28049428 0.10134442 -0.2243237 -389.61646 0 3500 -389.61646 -389.61646 -0.047869879 -0.058973001 -0.044653772 -0.039982864 -389.61646 0 3600 -389.61646 -389.61646 0.0011627764 0.0011967125 0.00094571227 0.0013459045 -389.61646 0 3700 -389.61646 -389.61646 2.7131785e-06 2.216664e-05 1.021149e-05 -2.4238594e-05 -389.61646 0 3800 -389.61646 -389.61646 -1.5755459e-07 -2.4904906e-07 -1.8848762e-07 -3.5127098e-08 -389.61646 0 3900 -389.61646 -389.61646 2.0806645e-08 1.7302381e-08 -2.1535541e-09 4.7271107e-08 -389.61646 0 3976 -389.61646 -389.61646 2.1882289e-09 1.4977357e-09 2.2475084e-09 2.8194426e-09 -389.61646 0 Loop time of 0.647603 on 1 procs for 849 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 = -389.616439394 -389.616462393 -389.616462393 Force two-norm initial, final = 0.0696201 4.98752e-12 Force max component initial, final = 0.0573732 3.39155e-12 Final line search alpha, max atom move = 1 3.39155e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56079 | 0.56079 | 0.56079 | 0.0 | 86.59 Neigh | 0.0021267 | 0.0021267 | 0.0021267 | 0.0 | 0.33 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 3.06 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.12 Other | | 0.0639 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3976 -389.58855 -389.58855 2.297137 -63.208428 63.825416 6.2744236 -389.58855 0 4000 -389.58863 -389.58863 -0.0035779673 0.206034 0.52052535 -0.73729325 -389.58863 0 4100 -389.58863 -389.58863 0.013781704 0.019726986 0.048487192 -0.026869065 -389.58863 0 4200 -389.58863 -389.58863 0.0040260544 0.0018004232 -0.0024424766 0.012720217 -389.58863 0 4300 -389.58863 -389.58863 -0.00070410118 -0.00065401235 -0.00067184664 -0.00078644454 -389.58863 0 4400 -389.58863 -389.58863 3.4527489e-07 -4.9797844e-07 -8.0456431e-07 2.3383674e-06 -389.58863 0 4497 -389.58863 -389.58863 -2.0319513e-10 -3.7052636e-09 8.4052828e-09 -5.3096045e-09 -389.58863 0 Loop time of 0.366827 on 1 procs for 521 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 = -389.588548435 -389.588626057 -389.588626057 Force two-norm initial, final = 0.11336 1.93629e-11 Force max component initial, final = 0.0767777 1.011e-11 Final line search alpha, max atom move = 1 1.011e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31869 | 0.31869 | 0.31869 | 0.0 | 86.88 Neigh | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.26 Comm | 0.01128 | 0.01128 | 0.01128 | 0.0 | 3.07 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03532 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 4497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4497 -389.55063 -389.55063 -12.567789 -89.652905 80.039236 -28.089698 -389.55063 0 4500 -389.55069 -389.55069 -8.5107147 108.81321 -118.15374 -16.191613 -389.55069 0 4600 -389.55075 -389.55075 1.2275253 1.4236727 0.90910905 1.3497942 -389.55075 0 4700 -389.55075 -389.55075 0.11391371 0.23242866 0.30692964 -0.19761718 -389.55075 0 4800 -389.55075 -389.55075 -0.066950319 -0.050674581 -0.032333901 -0.11784247 -389.55075 0 4900 -389.55075 -389.55075 0.0020450603 0.00094225693 0.0018256593 0.0033672646 -389.55075 0 5000 -389.55075 -389.55075 8.72256e-05 -0.0014546933 0.0011137726 0.00060259744 -389.55075 0 5100 -389.55075 -389.55075 3.8310249e-05 1.7256715e-05 5.8065037e-05 3.9608994e-05 -389.55075 0 5200 -389.55075 -389.55075 4.162534e-07 5.569171e-07 1.9451015e-08 6.7239209e-07 -389.55075 0 5263 -389.55075 -389.55075 1.9579561e-07 1.185562e-07 2.358726e-07 2.3295803e-07 -389.55075 0 Loop time of 0.583769 on 1 procs for 766 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 = -389.550629398 -389.55075311 -389.55075311 Force two-norm initial, final = 0.154592 4.24502e-10 Force max component initial, final = 0.107847 2.83698e-10 Final line search alpha, max atom move = 1 2.83698e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49802 | 0.49802 | 0.49802 | 0.0 | 85.31 Neigh | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.37 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 2.96 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.12 Other | | 0.06542 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5263 -389.50915 -389.50915 25.561816 -27.553181 103.22027 1.0183563 -389.50915 0 5300 -389.50934 -389.50934 -1.2173412 -3.0259293 -0.18268721 -0.44340696 -389.50934 0 5400 -389.50934 -389.50934 -0.15083001 -0.1043583 -0.34986596 0.0017342272 -389.50934 0 5500 -389.50934 -389.50934 -0.022933167 -0.029155955 0.0054735454 -0.045117091 -389.50934 0 5600 -389.50934 -389.50934 -0.002784729 0.00021705147 -0.0044298818 -0.0041413565 -389.50934 0 5700 -389.50934 -389.50934 5.5495657e-06 4.7347945e-06 6.3401011e-06 5.5738015e-06 -389.50934 0 5800 -389.50934 -389.50934 3.6620772e-09 -2.0995061e-09 1.0945252e-08 2.140486e-09 -389.50934 0 5900 -389.50934 -389.50934 5.9442881e-09 -2.0781928e-10 1.0427676e-08 7.613008e-09 -389.50934 0 5981 -389.50934 -389.50934 7.1587276e-10 -1.9876184e-10 -1.1552338e-09 3.5016139e-09 -389.50934 0 Loop time of 0.637929 on 1 procs for 718 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 = -389.509150732 -389.509344537 -389.509344537 Force two-norm initial, final = 0.139963 4.85117e-12 Force max component initial, final = 0.124166 4.21245e-12 Final line search alpha, max atom move = 1 4.21245e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5436 | 0.5436 | 0.5436 | 0.0 | 85.21 Neigh | 0.0035641 | 0.0035641 | 0.0035641 | 0.0 | 0.56 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 3.67 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.11 Other | | 0.06655 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15518 ave 15518 max 15518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15518 Ave neighs/atom = 133.776 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 : 5981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5981 -389.46765 -389.46765 145.85854 165.90712 124.51525 147.15326 -389.46765 0 6000 -389.46812 -389.46812 -2.2435512 -18.348856 5.3587757 6.2594263 -389.46812 0 6100 -389.46815 -389.46815 0.34407406 -0.69541059 0.81846144 0.90917134 -389.46815 0 6200 -389.46815 -389.46815 0.20316352 -0.064749275 -0.10390256 0.77814239 -389.46815 0 6300 -389.46815 -389.46815 -0.5258867 -0.6718156 -0.34397017 -0.56187434 -389.46815 0 6400 -389.46815 -389.46815 -0.0030668188 -0.0022810537 -0.002610626 -0.0043087766 -389.46815 0 6500 -389.46815 -389.46815 -1.1862675e-05 3.6733652e-06 -2.3234846e-05 -1.6026546e-05 -389.46815 0 6600 -389.46815 -389.46815 2.7636627e-08 1.6512833e-07 1.2831508e-06 -1.3653692e-06 -389.46815 0 6700 -389.46815 -389.46815 -4.8077654e-10 -3.2525608e-09 -2.6879503e-09 4.4981815e-09 -389.46815 0 6800 -389.46815 -389.46815 -7.7441337e-09 -2.036333e-08 5.4430639e-09 -8.3121348e-09 -389.46815 0 6884 -389.46815 -389.46815 9.1307952e-09 9.4943667e-09 3.7851468e-09 1.4112872e-08 -389.46815 0 Loop time of 0.685374 on 1 procs for 903 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 = -389.46764583 -389.468150943 -389.468150943 Force two-norm initial, final = 0.315397 2.13619e-11 Force max component initial, final = 0.199581 1.69795e-11 Final line search alpha, max atom move = 1 1.69795e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58566 | 0.58566 | 0.58566 | 0.0 | 85.45 Neigh | 0.011086 | 0.011086 | 0.011086 | 0.0 | 1.62 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 3.08 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.06653 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 6884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6884 -389.42888 -389.42888 271.56773 354.23004 109.22185 351.25131 -389.42888 0 6900 -389.4299 -389.4299 2.6383388 5.0970447 4.1469693 -1.3289977 -389.4299 0 7000 -389.43015 -389.43015 -0.73018933 -1.5614831 0.25356343 -0.88264831 -389.43015 0 7100 -389.43015 -389.43015 -0.049479296 0.23287122 1.1037851 -1.4850942 -389.43015 0 7200 -389.43015 -389.43015 -0.85896321 -0.70347027 -0.80366033 -1.069759 -389.43015 0 7300 -389.43015 -389.43015 -0.086016422 -0.073050265 -0.082279398 -0.1027196 -389.43015 0 7400 -389.43015 -389.43015 -0.004458563 -0.010982332 -0.0056005125 0.0032071554 -389.43015 0 7500 -389.43015 -389.43015 -0.00010033305 -0.00011598933 -0.00016096585 -2.4043972e-05 -389.43015 0 7600 -389.43015 -389.43015 -3.6004373e-07 -3.1047932e-07 -6.362773e-07 -1.3337456e-07 -389.43015 0 7700 -389.43015 -389.43015 2.6005905e-09 7.19482e-09 -2.3583258e-09 2.9652774e-09 -389.43015 0 7776 -389.43015 -389.43015 2.8059795e-09 2.8232104e-09 2.1790554e-09 3.4156729e-09 -389.43015 0 Loop time of 0.634661 on 1 procs for 892 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 = -389.42888338 -389.430154003 -389.430154003 Force two-norm initial, final = 0.622186 1.26259e-11 Force max component initial, final = 0.426207 4.11015e-12 Final line search alpha, max atom move = 1 4.11015e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53869 | 0.53869 | 0.53869 | 0.0 | 84.88 Neigh | 0.017433 | 0.017433 | 0.017433 | 0.0 | 2.75 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 3.08 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.12 Other | | 0.05808 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 43 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 : 7776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7776 -389.39569 -389.39569 293.55297 338.74368 77.419249 464.49597 -389.39569 0 7800 -389.39701 -389.39701 -0.93612867 1.2529058 -5.0233654 0.9620736 -389.39701 0 7900 -389.39731 -389.39731 4.9581424 -1.2828257 -0.00018732034 16.15744 -389.39731 0 8000 -389.39732 -389.39732 0.063369019 -0.0034026406 0.11883927 0.07467043 -389.39732 0 8100 -389.39732 -389.39732 0.0031350568 0.0081302025 0.0022637307 -0.00098876271 -389.39732 0 8200 -389.39732 -389.39732 -0.0083524925 0.0072413691 -0.023464537 -0.0088343093 -389.39732 0 8251 -389.39732 -389.39732 5.9464021e-05 3.8434379e-05 7.5284522e-05 6.4673163e-05 -389.39732 0 Loop time of 0.347773 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395685696 -389.397318733 -389.397318733 Force two-norm initial, final = 0.704015 1.52348e-07 Force max component initial, final = 0.559073 9.06755e-08 Final line search alpha, max atom move = 1 9.06755e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.278 | 0.278 | 0.278 | 0.0 | 79.94 Neigh | 0.026954 | 0.026954 | 0.026954 | 0.0 | 7.75 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 3.31 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.11 Other | | 0.03084 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 8251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8251 -389.37029 -389.37029 259.11815 229.23281 43.75543 504.36623 -389.37029 0 8300 -389.37187 -389.37187 -15.555368 29.459014 -35.638283 -40.486837 -389.37187 0 8400 -389.37195 -389.37195 -0.65807728 -0.89822773 -1.3403488 0.26434465 -389.37195 0 8500 -389.37195 -389.37195 -1.5712368 -1.8809367 -0.64913528 -2.1836383 -389.37195 0 8600 -389.37195 -389.37195 -0.49278205 -0.25592235 -1.0312772 -0.19114661 -389.37195 0 8700 -389.37195 -389.37195 0.0027728063 0.00038469962 0.0084333047 -0.00049958533 -389.37195 0 8800 -389.37195 -389.37195 0.0072260139 0.027062634 0.0031381108 -0.0085227034 -389.37195 0 8900 -389.37195 -389.37195 0.000818187 0.00071663263 0.0010444232 0.00069350521 -389.37195 0 9000 -389.37195 -389.37195 -2.3547149e-05 5.7515404e-05 -0.00011613475 -1.2022098e-05 -389.37195 0 9100 -389.37195 -389.37195 -3.2488988e-08 -1.6580371e-08 -3.4846825e-08 -4.6039768e-08 -389.37195 0 9108 -389.37195 -389.37195 -5.3902805e-09 -4.063044e-09 -3.3466179e-09 -8.7611795e-09 -389.37195 0 Loop time of 0.610567 on 1 procs for 857 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 = -389.370290442 -389.371948858 -389.371948858 Force two-norm initial, final = 0.67333 3.19481e-11 Force max component initial, final = 0.607298 1.05473e-11 Final line search alpha, max atom move = 1 1.05473e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50811 | 0.50811 | 0.50811 | 0.0 | 83.22 Neigh | 0.023617 | 0.023617 | 0.023617 | 0.0 | 3.87 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 3.28 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05791 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9108 -389.35295 -389.35295 171.58466 64.173681 9.3433479 441.23694 -389.35295 0 9200 -389.35404 -389.35404 -0.20892412 -0.60435086 -1.1712674 1.1488459 -389.35404 0 9300 -389.35405 -389.35405 -0.0011568004 -0.15785291 -0.60545782 0.75984033 -389.35405 0 9400 -389.35405 -389.35405 0.034978389 0.044991069 0.16503598 -0.10509188 -389.35405 0 9500 -389.35405 -389.35405 0.57240673 0.40340348 0.47516033 0.83865637 -389.35405 0 9600 -389.35405 -389.35405 0.00071344719 -0.0076622212 -0.024722762 0.034525325 -389.35405 0 9700 -389.35405 -389.35405 -0.0044474713 -0.0077508845 -0.0059930823 0.00040155276 -389.35405 0 9800 -389.35405 -389.35405 -0.00054978199 -0.00046328833 -0.00033089228 -0.00085516536 -389.35405 0 9900 -389.35405 -389.35405 -2.1726013e-09 3.6853709e-06 -3.3653047e-06 -3.2658397e-07 -389.35405 0 9984 -389.35405 -389.35405 -1.0129075e-08 7.2112778e-09 -2.5000296e-08 -1.2598207e-08 -389.35405 0 Loop time of 0.637242 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352953117 -389.354050255 -389.354050255 Force two-norm initial, final = 0.539656 3.87971e-11 Force max component initial, final = 0.531475 3.01269e-11 Final line search alpha, max atom move = 1 3.01269e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53235 | 0.53235 | 0.53235 | 0.0 | 83.54 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 3.79 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 3.34 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.12 Other | | 0.05857 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 9984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9984 -389.34119 -389.34119 76.890511 -110.81732 -28.101648 369.5905 -389.34119 0 10000 -389.34178 -389.34178 -18.735731 -11.450155 -30.260596 -14.496442 -389.34178 0 10100 -389.34196 -389.34196 0.021443481 -0.046964363 0.15076245 -0.039467643 -389.34196 0 10200 -389.34196 -389.34196 -0.00039330404 -0.01507558 0.0017994701 0.012096198 -389.34196 0 10300 -389.34196 -389.34196 -1.878522e-05 -0.0025802102 0.0037400614 -0.0012162069 -389.34196 0 10400 -389.34196 -389.34196 -1.3383965e-07 1.1652874e-05 4.2434338e-06 -1.6297826e-05 -389.34196 0 10475 -389.34196 -389.34196 -1.4160828e-08 -1.6318576e-08 -2.1402088e-08 -4.7618205e-09 -389.34196 0 Loop time of 0.353536 on 1 procs for 491 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 = -389.341190805 -389.341960059 -389.341960059 Force two-norm initial, final = 0.468037 3.78982e-11 Force max component initial, final = 0.445283 2.57923e-11 Final line search alpha, max atom move = 1 2.57923e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29313 | 0.29313 | 0.29313 | 0.0 | 82.91 Neigh | 0.015892 | 0.015892 | 0.015892 | 0.0 | 4.50 Comm | 0.012376 | 0.012376 | 0.012376 | 0.0 | 3.50 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.12 Other | | 0.03162 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 10475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10475 -389.33369 -389.33369 -8.2408533 -238.8337 -63.940967 278.0521 -389.33369 0 10500 -389.33413 -389.33413 25.742319 40.372928 10.721842 26.132187 -389.33413 0 10600 -389.33421 -389.33421 0.70984402 0.8240549 0.7538546 0.55162258 -389.33421 0 10700 -389.33421 -389.33421 -0.28188642 -0.15536194 -0.56698163 -0.1233157 -389.33421 0 10800 -389.33421 -389.33421 0.0091980571 0.017710422 0.038043468 -0.028159719 -389.33421 0 10900 -389.33421 -389.33421 -0.00024101635 0.00016181722 -0.00042517535 -0.00045969094 -389.33421 0 11000 -389.33421 -389.33421 -9.6930004e-06 -2.5492413e-05 -0.00014881134 0.00014522475 -389.33421 0 11100 -389.33421 -389.33421 -1.0437502e-06 -6.4532272e-07 -1.3752516e-06 -1.1106764e-06 -389.33421 0 11200 -389.33421 -389.33421 1.6403864e-09 9.421945e-10 2.1890501e-09 1.7899144e-09 -389.33421 0 11255 -389.33421 -389.33421 -1.1449286e-08 -8.0448888e-09 -1.7680838e-08 -8.6221303e-09 -389.33421 0 Loop time of 0.547494 on 1 procs for 780 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 = -389.333688651 -389.334209313 -389.334209313 Force two-norm initial, final = 0.450306 2.59138e-11 Force max component initial, final = 0.335039 2.13071e-11 Final line search alpha, max atom move = 1 2.13071e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46373 | 0.46373 | 0.46373 | 0.0 | 84.70 Neigh | 0.015146 | 0.015146 | 0.015146 | 0.0 | 2.77 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 3.29 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.11 Other | | 0.04982 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11255 -389.33156 -389.33156 -46.095298 -221.51118 -79.603152 162.82844 -389.33156 0 11300 -389.33184 -389.33184 -0.49380776 -3.4711983 -3.1182933 5.1080683 -389.33184 0 11400 -389.33184 -389.33184 -0.022154367 -0.044231333 0.024688558 -0.046920327 -389.33184 0 11500 -389.33184 -389.33184 0.0019939873 0.028918463 -0.021876545 -0.0010599566 -389.33184 0 11600 -389.33184 -389.33184 2.5739997e-05 2.2844956e-05 4.1135325e-05 1.323971e-05 -389.33184 0 11700 -389.33184 -389.33184 6.0000961e-08 5.0337657e-08 5.8015085e-08 7.1650141e-08 -389.33184 0 11800 -389.33184 -389.33184 -5.9325684e-09 -8.9869209e-09 -5.163798e-09 -3.6469861e-09 -389.33184 0 11853 -389.33184 -389.33184 -2.4591016e-10 -1.8556256e-09 8.4612663e-10 2.7176854e-10 -389.33184 0 Loop time of 0.419958 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33155592 -389.331844434 -389.331844434 Force two-norm initial, final = 0.348128 4.68538e-12 Force max component initial, final = 0.266915 2.2366e-12 Final line search alpha, max atom move = 1 2.2366e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35718 | 0.35718 | 0.35718 | 0.0 | 85.05 Neigh | 0.0092602 | 0.0092602 | 0.0092602 | 0.0 | 2.21 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 3.30 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03907 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 25 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 : 11853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11853 -389.33643 -389.33643 -67.891947 -154.79215 -73.330326 24.446638 -389.33643 0 11900 -389.33673 -389.33673 -0.77850556 -0.87026645 -0.8518789 -0.61337135 -389.33673 0 12000 -389.33673 -389.33673 0.00030645165 0.0038295085 -0.048061379 0.045151225 -389.33673 0 12100 -389.33673 -389.33673 -3.7944812e-05 -4.0875718e-05 -8.5347614e-06 -6.4423957e-05 -389.33673 0 12200 -389.33673 -389.33673 1.2631174e-05 1.2793024e-05 1.6269551e-05 8.8309474e-06 -389.33673 0 12300 -389.33673 -389.33673 1.0402986e-08 1.0819123e-08 1.0654385e-08 9.7354504e-09 -389.33673 0 12355 -389.33673 -389.33673 -5.7541273e-09 -7.7795705e-09 -8.3340563e-09 -1.148755e-09 -389.33673 0 Loop time of 0.349585 on 1 procs for 502 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 = -389.336430408 -389.336728673 -389.336728673 Force two-norm initial, final = 0.217349 1.45182e-11 Force max component initial, final = 0.186513 1.00407e-11 Final line search alpha, max atom move = 1 1.00407e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29925 | 0.29925 | 0.29925 | 0.0 | 85.60 Neigh | 0.0057623 | 0.0057623 | 0.0057623 | 0.0 | 1.65 Comm | 0.011341 | 0.011341 | 0.011341 | 0.0 | 3.24 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.12 Other | | 0.0327 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 12355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12355 -389.34789 -389.34789 -81.714092 -115.45545 -70.978077 -58.708749 -389.34789 0 12400 -389.34825 -389.34825 -0.97893497 0.020399221 1.8832332 -4.8404373 -389.34825 0 12500 -389.34827 -389.34827 -0.025557852 -0.0067140054 -0.042177028 -0.027782521 -389.34827 0 12600 -389.34827 -389.34827 0.0053713893 0.017621978 -0.0034272359 0.0019194262 -389.34827 0 12604 -389.34827 -389.34827 0.0056709475 0.010044697 0.0064263107 0.00054183503 -389.34827 0 Loop time of 0.196433 on 1 procs for 249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347892169 -389.34826666 -389.34826666 Force two-norm initial, final = 0.18829 1.4843e-05 Force max component initial, final = 0.139098 1.2101e-05 Final line search alpha, max atom move = 1 1.2101e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15297 | 0.15297 | 0.15297 | 0.0 | 77.87 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 9.77 Comm | 0.0070362 | 0.0070362 | 0.0070362 | 0.0 | 3.58 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.11 Other | | 0.01695 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 12604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12604 -389.36174 -389.36174 -90.566336 -108.67549 -64.129895 -98.893621 -389.36174 0 12700 -389.3621 -389.3621 1.2229387 -1.3165076 -3.5903879 8.5757117 -389.3621 0 12800 -389.36211 -389.36211 -0.63311066 -0.083446172 0.35045976 -2.1663456 -389.36211 0 12900 -389.36211 -389.36211 0.50723867 0.52275794 0.52179247 0.47716561 -389.36211 0 13000 -389.36211 -389.36211 0.022503001 0.021018332 0.025237184 0.021253487 -389.36211 0 13100 -389.36211 -389.36211 0.00057155371 0.0062260969 -0.0060880299 0.0015765941 -389.36211 0 13200 -389.36211 -389.36211 3.4422599e-05 -0.00023534979 0.00011324917 0.00022536842 -389.36211 0 13300 -389.36211 -389.36211 2.7457378e-05 2.366317e-05 3.0258632e-05 2.8450332e-05 -389.36211 0 13400 -389.36211 -389.36211 -2.3680525e-10 -4.1293352e-10 -3.1559744e-09 2.8584922e-09 -389.36211 0 13500 -389.36211 -389.36211 -1.7417509e-09 -2.7139584e-09 -1.4063529e-09 -1.1049414e-09 -389.36211 0 13600 -389.36211 -389.36211 1.0456721e-09 -4.5457746e-10 2.0039791e-09 1.5876146e-09 -389.36211 0 13700 -389.36211 -389.36211 5.0967588e-10 1.8186627e-09 1.6198616e-09 -1.9094967e-09 -389.36211 0 13797 -389.36211 -389.36211 1.1141607e-09 -4.8262432e-10 1.8818128e-09 1.9432935e-09 -389.36211 0 Loop time of 0.873147 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361744283 -389.362113899 -389.362113899 Force two-norm initial, final = 0.2009 3.49223e-12 Force max component initial, final = 0.130908 2.34077e-12 Final line search alpha, max atom move = 1 2.34077e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71485 | 0.71485 | 0.71485 | 0.0 | 81.87 Neigh | 0.048892 | 0.048892 | 0.048892 | 0.0 | 5.60 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 3.40 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.11 Other | | 0.07855 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 126 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 : 13797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13797 -389.37047 -389.37047 -56.817363 -52.332694 -48.820975 -69.298421 -389.37047 0 13800 -389.37054 -389.37054 -73.587288 -60.248001 -56.322335 -104.19153 -389.37054 0 13900 -389.3706 -389.3706 -0.43678168 -2.8419549 -0.94428007 2.4758899 -389.3706 0 14000 -389.37061 -389.37061 -0.23367828 -0.29096241 -0.76475886 0.35468642 -389.37061 0 14100 -389.37061 -389.37061 -0.032842864 -0.062625517 -0.01211875 -0.023784326 -389.37061 0 14200 -389.37061 -389.37061 -6.3929212e-06 -0.00051435516 -0.00057130255 0.0010664789 -389.37061 0 14300 -389.37061 -389.37061 -9.8742085e-07 -2.6442071e-06 4.3148341e-06 -4.6328895e-06 -389.37061 0 14392 -389.37061 -389.37061 -1.6689949e-08 -2.0482733e-08 3.5101682e-08 -6.4688795e-08 -389.37061 0 Loop time of 0.42125 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370468744 -389.370605254 -389.370605254 Force two-norm initial, final = 0.124232 9.85441e-11 Force max component initial, final = 0.0834603 7.7908e-11 Final line search alpha, max atom move = 1 7.7908e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35679 | 0.35679 | 0.35679 | 0.0 | 84.70 Neigh | 0.010111 | 0.010111 | 0.010111 | 0.0 | 2.40 Comm | 0.013409 | 0.013409 | 0.013409 | 0.0 | 3.18 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.13 Other | | 0.04028 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 14392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14392 -389.3683 -389.3683 12.692272 48.631896 -27.279811 16.724733 -389.3683 0 14400 -389.36831 -389.36831 -17.662723 -21.045414 -15.142308 -16.800448 -389.36831 0 14500 -389.36831 -389.36831 -0.23137011 -0.76418786 0.21589595 -0.14581843 -389.36831 0 14600 -389.36831 -389.36831 -0.18644768 -0.21340987 -0.16681785 -0.17911533 -389.36831 0 14700 -389.36831 -389.36831 -0.0070904002 -0.069281011 -0.023348915 0.071358726 -389.36831 0 14800 -389.36831 -389.36831 -1.637034e-05 8.3140894e-05 -0.0023070119 0.00217476 -389.36831 0 14900 -389.36831 -389.36831 -2.5673977e-07 -8.9671651e-07 4.3398803e-07 -3.0749083e-07 -389.36831 0 15000 -389.36831 -389.36831 -1.0164695e-08 -3.1062793e-08 -1.1409066e-09 1.709614e-09 -389.36831 0 15027 -389.36831 -389.36831 -1.2968781e-08 -9.8636076e-09 -7.6701977e-09 -2.1372537e-08 -389.36831 0 Loop time of 0.471714 on 1 procs for 635 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 = -389.368299952 -389.368310354 -389.368310354 Force two-norm initial, final = 0.0705101 3.20092e-11 Force max component initial, final = 0.0585637 2.57373e-11 Final line search alpha, max atom move = 1 2.57373e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41051 | 0.41051 | 0.41051 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014297 | 0.014297 | 0.014297 | 0.0 | 3.03 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04622 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 15027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15027 -389.35205 -389.35205 80.736042 133.58651 -0.38284155 109.00446 -389.35205 0 15100 -389.35238 -389.35238 1.2041109 1.2499117 1.195146 1.167275 -389.35238 0 15200 -389.35239 -389.35239 0.72323479 0.903321 0.87516949 0.39121386 -389.35239 0 15300 -389.35239 -389.35239 0.10779861 -0.089834917 -0.0041687085 0.41739945 -389.35239 0 15400 -389.35239 -389.35239 0.11316795 0.11583263 0.11196328 0.11170796 -389.35239 0 15500 -389.35239 -389.35239 0.023751385 0.015657954 0.0086240718 0.04697213 -389.35239 0 15600 -389.35239 -389.35239 9.1230117e-05 -0.0003014526 -7.9286455e-05 0.0006544294 -389.35239 0 15700 -389.35239 -389.35239 4.964356e-07 -5.9332532e-06 -1.7855496e-05 2.5278056e-05 -389.35239 0 15800 -389.35239 -389.35239 -1.0286226e-07 -1.4304054e-07 -7.8014881e-08 -8.7531349e-08 -389.35239 0 15900 -389.35239 -389.35239 -7.369904e-10 1.11694e-08 -9.9836291e-10 -1.2382008e-08 -389.35239 0 15902 -389.35239 -389.35239 -6.7364911e-09 -8.5435611e-09 -6.9041068e-09 -4.7618056e-09 -389.35239 0 Loop time of 0.687579 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 = -389.352047079 -389.352386665 -389.352386665 Force two-norm initial, final = 0.21371 1.62764e-11 Force max component initial, final = 0.160872 1.02894e-11 Final line search alpha, max atom move = 1 1.02894e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58519 | 0.58519 | 0.58519 | 0.0 | 85.11 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 1.91 Comm | 0.021444 | 0.021444 | 0.021444 | 0.0 | 3.12 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.13 Other | | 0.06677 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 15902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15902 -389.32101 -389.32101 137.63447 192.38672 31.341194 189.17551 -389.32101 0 16000 -389.32209 -389.32209 -0.01650972 7.4602525 -4.3016041 -3.2081775 -389.32209 0 16100 -389.3221 -389.3221 -1.2849058 -0.95708324 -1.4480087 -1.4496254 -389.3221 0 16200 -389.3221 -389.3221 -0.45410913 -0.3050556 -0.61452508 -0.4427467 -389.3221 0 16300 -389.3221 -389.3221 0.00019428085 0.0056988833 0.0027152411 -0.0078312819 -389.3221 0 16400 -389.3221 -389.3221 1.3460564e-05 0.00021232832 -0.00014329143 -2.8655201e-05 -389.3221 0 16500 -389.3221 -389.3221 2.3070331e-07 7.9707775e-07 3.3392673e-07 -4.3889457e-07 -389.3221 0 16600 -389.3221 -389.3221 -4.0172901e-08 6.0399022e-08 -2.2365248e-08 -1.5855248e-07 -389.3221 0 16667 -389.3221 -389.3221 -1.0240758e-09 -1.3986854e-09 -1.388618e-09 -2.8492402e-10 -389.3221 0 Loop time of 0.603054 on 1 procs for 765 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 = -389.321005442 -389.322099124 -389.322099124 Force two-norm initial, final = 0.340719 2.83494e-12 Force max component initial, final = 0.231721 1.68498e-12 Final line search alpha, max atom move = 1 1.68498e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49229 | 0.49229 | 0.49229 | 0.0 | 81.63 Neigh | 0.035509 | 0.035509 | 0.035509 | 0.0 | 5.89 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 3.23 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.05492 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 16667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16667 -389.2756 -389.2756 168.22023 204.44407 45.618821 254.59781 -389.2756 0 16700 -389.27763 -389.27763 -55.11304 -36.96982 -68.987391 -59.38191 -389.27763 0 16800 -389.27775 -389.27775 -0.33413152 -1.4758055 0.42391965 0.049491306 -389.27775 0 16900 -389.27775 -389.27775 -0.87687094 0.062843018 -1.5048939 -1.1885619 -389.27775 0 16998 -389.27775 -389.27775 -0.0089689012 0.019507892 -0.0074159873 -0.038998608 -389.27775 0 Loop time of 0.254873 on 1 procs for 331 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 = -389.27560212 -389.277751516 -389.277751516 Force two-norm initial, final = 0.423373 5.43136e-05 Force max component initial, final = 0.306737 4.69852e-05 Final line search alpha, max atom move = 1 4.69852e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20973 | 0.20973 | 0.20973 | 0.0 | 82.29 Neigh | 0.013244 | 0.013244 | 0.013244 | 0.0 | 5.20 Comm | 0.0081024 | 0.0081024 | 0.0081024 | 0.0 | 3.18 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.12 Other | | 0.02342 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 16998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16998 -389.21535 -389.21535 146.726 138.36336 44.394653 257.41997 -389.21535 0 17000 -389.2155 -389.2155 8.8357949 23.856759 152.58563 -149.935 -389.2155 0 17100 -389.21841 -389.21841 -0.70015827 -5.3193629 -0.79972972 4.0186178 -389.21841 0 17200 -389.21841 -389.21841 -0.91314523 -1.0721049 -1.1304781 -0.5368526 -389.21841 0 17300 -389.21841 -389.21841 0.050444338 0.18601112 -0.077483296 0.042805193 -389.21841 0 17400 -389.21841 -389.21841 0.0028055112 0.0022705953 0.002417914 0.0037280243 -389.21841 0 17500 -389.21841 -389.21841 4.3342154e-08 4.4762121e-08 7.2091203e-08 1.3173139e-08 -389.21841 0 17600 -389.21841 -389.21841 -3.6695387e-09 1.3943875e-08 -2.767277e-09 -2.2185214e-08 -389.21841 0 17614 -389.21841 -389.21841 -1.8935211e-09 1.9180802e-09 -7.8601119e-10 -6.8126323e-09 -389.21841 0 Loop time of 0.46928 on 1 procs for 616 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 = -389.215351598 -389.218413356 -389.218413356 Force two-norm initial, final = 0.403717 9.43952e-12 Force max component initial, final = 0.310235 8.21037e-12 Final line search alpha, max atom move = 1 8.21037e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38936 | 0.38936 | 0.38936 | 0.0 | 82.97 Neigh | 0.020654 | 0.020654 | 0.020654 | 0.0 | 4.40 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 3.20 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.12 Other | | 0.04355 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 17614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17614 -389.14075 -389.14075 112.26555 30.638293 65.009166 241.14919 -389.14075 0 17700 -389.1447 -389.1447 0.25957421 2.5767146 -0.5393278 -1.2586641 -389.1447 0 17800 -389.14471 -389.14471 1.9269997 1.808339 2.1373508 1.8353093 -389.14471 0 17900 -389.14471 -389.14471 -0.43422332 -0.20099049 -1.0608039 -0.040875522 -389.14471 0 18000 -389.14471 -389.14471 -0.2778989 -0.2205703 -0.25538115 -0.35774527 -389.14471 0 18100 -389.14471 -389.14471 0.00012489482 0.0012812233 0.0025729748 -0.0034795136 -389.14471 0 18200 -389.14471 -389.14471 3.4310923e-06 -4.5089361e-06 1.6224618e-05 -1.4224052e-06 -389.14471 0 18300 -389.14471 -389.14471 3.0151249e-08 1.4692006e-07 1.7028538e-07 -2.2675169e-07 -389.14471 0 18344 -389.14471 -389.14471 1.4617413e-08 1.2056998e-08 1.4633365e-08 1.7161875e-08 -389.14471 0 Loop time of 0.55568 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140747131 -389.144706565 -389.144706565 Force two-norm initial, final = 0.376782 3.49088e-11 Force max component initial, final = 0.290704 2.06883e-11 Final line search alpha, max atom move = 1 2.06883e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4679 | 0.4679 | 0.4679 | 0.0 | 84.20 Neigh | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.28 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.11 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.12 Other | | 0.05144 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 18344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18344 -389.05522 -389.05522 109.14266 -38.484501 100.09868 265.81379 -389.05522 0 18400 -389.05958 -389.05958 -1.1014276 2.5516259 -4.9278073 -0.92810138 -389.05958 0 18500 -389.05961 -389.05961 -0.038029494 0.010497132 -0.18775125 0.063165639 -389.05961 0 18600 -389.05961 -389.05961 0.0017830444 0.013887315 0.0050402578 -0.01357844 -389.05961 0 18700 -389.05961 -389.05961 0.00015047865 0.0001527951 0.00014980757 0.00014883328 -389.05961 0 18800 -389.05961 -389.05961 2.3553877e-07 2.67508e-07 1.86748e-07 2.5236032e-07 -389.05961 0 18850 -389.05961 -389.05961 3.2134391e-08 2.8030853e-08 3.7825086e-08 3.0547233e-08 -389.05961 0 Loop time of 0.393971 on 1 procs for 506 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 = -389.055219169 -389.059608542 -389.059608542 Force two-norm initial, final = 0.420263 6.89276e-11 Force max component initial, final = 0.320512 4.56073e-11 Final line search alpha, max atom move = 1 4.56073e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32401 | 0.32401 | 0.32401 | 0.0 | 82.24 Neigh | 0.020896 | 0.020896 | 0.020896 | 0.0 | 5.30 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 3.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.11 Other | | 0.03589 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 18850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18850 -388.96248 -388.96248 170.58585 -4.1185844 134.37789 381.49825 -388.96248 0 18900 -388.96758 -388.96758 -9.1591256 -14.746621 -19.646963 6.916207 -388.96758 0 19000 -388.96768 -388.96768 0.89370091 0.47141716 -1.3623622 3.5720478 -388.96768 0 19100 -388.96768 -388.96768 0.50612707 -0.23406234 1.168782 0.58366159 -388.96768 0 19200 -388.96768 -388.96768 9.479096e-05 0.012614373 -0.063775619 0.051445619 -388.96768 0 19300 -388.96768 -388.96768 0.00010514004 0.00011165031 0.00010315736 0.00010061245 -388.96768 0 19400 -388.96768 -388.96768 -7.5879933e-09 5.9449216e-08 -5.578473e-08 -2.6428466e-08 -388.96768 0 19500 -388.96768 -388.96768 -7.6614589e-09 -9.1087991e-09 -6.2849589e-09 -7.5906187e-09 -388.96768 0 19519 -388.96768 -388.96768 -3.0549626e-09 -3.2127522e-09 -3.2573084e-09 -2.6948273e-09 -388.96768 0 Loop time of 0.491343 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.962482729 -388.967680923 -388.967680923 Force two-norm initial, final = 0.54749 6.61657e-12 Force max component initial, final = 0.460111 3.92903e-12 Final line search alpha, max atom move = 1 3.92903e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4124 | 0.4124 | 0.4124 | 0.0 | 83.93 Neigh | 0.018288 | 0.018288 | 0.018288 | 0.0 | 3.72 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 3.11 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.11 Other | | 0.04468 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 19519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19519 -388.8707 -388.8707 244.80527 70.130347 158.55851 505.72695 -388.8707 0 19600 -388.87682 -388.87682 -23.927513 -35.943556 -29.096932 -6.7420508 -388.87682 0 19700 -388.87684 -388.87684 -0.61877389 -1.1202954 2.812433 -3.5484593 -388.87684 0 19800 -388.87684 -388.87684 0.27176431 0.35888514 0.15961981 0.29678798 -388.87684 0 19900 -388.87684 -388.87684 0.25383642 0.22850529 0.23859203 0.29441194 -388.87684 0 20000 -388.87684 -388.87684 0.00019898399 0.00025216349 -0.0028364914 0.0031812799 -388.87684 0 20100 -388.87684 -388.87684 9.4692242e-07 -6.9921684e-05 -0.00014005802 0.00021282047 -388.87684 0 20200 -388.87684 -388.87684 -1.9945322e-07 -1.0832419e-06 -1.006994e-06 1.4918762e-06 -388.87684 0 20300 -388.87684 -388.87684 -3.2966882e-09 -5.2872458e-09 -9.6921329e-09 5.0893142e-09 -388.87684 0 20400 -388.87684 -388.87684 3.6297352e-09 6.17367e-09 3.3955472e-09 1.3199885e-09 -388.87684 0 20444 -388.87684 -388.87684 -6.3113405e-09 -2.4928541e-09 -1.0753474e-08 -5.6876932e-09 -388.87684 0 Loop time of 0.676336 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870702129 -388.876843364 -388.876843364 Force two-norm initial, final = 0.692194 1.50224e-11 Force max component initial, final = 0.610163 1.29789e-11 Final line search alpha, max atom move = 1 1.29789e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56666 | 0.56666 | 0.56666 | 0.0 | 83.78 Neigh | 0.025013 | 0.025013 | 0.025013 | 0.0 | 3.70 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 3.17 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.12 Other | | 0.06224 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20444 -388.78707 -388.78707 252.59048 91.868444 150.67909 515.22389 -388.78707 0 20500 -388.79275 -388.79275 71.81725 64.970134 115.6961 34.785514 -388.79275 0 20600 -388.79286 -388.79286 0.39394619 1.0197066 -1.7636881 1.92582 -388.79286 0 20700 -388.79287 -388.79287 0.48613252 0.92668577 0.70295938 -0.1712476 -388.79287 0 20800 -388.79287 -388.79287 -0.15651527 -0.060404076 -0.19799042 -0.21115131 -388.79287 0 20900 -388.79287 -388.79287 -0.054202907 -0.079858933 0.011265025 -0.094014811 -388.79287 0 21000 -388.79287 -388.79287 -0.00037242212 -0.00048297475 -0.00017552828 -0.00045876332 -388.79287 0 21100 -388.79287 -388.79287 -5.1232652e-05 -2.3107442e-05 -9.616098e-05 -3.4429532e-05 -388.79287 0 21160 -388.79287 -388.79287 1.9569262e-05 2.0051762e-05 1.9210506e-05 1.9445518e-05 -388.79287 0 Loop time of 0.53169 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.787069079 -388.792866097 -388.792866097 Force two-norm initial, final = 0.698256 4.09761e-08 Force max component initial, final = 0.621945 2.42204e-08 Final line search alpha, max atom move = 1 2.42204e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43541 | 0.43541 | 0.43541 | 0.0 | 81.89 Neigh | 0.030329 | 0.030329 | 0.030329 | 0.0 | 5.70 Comm | 0.017618 | 0.017618 | 0.017618 | 0.0 | 3.31 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.12 Other | | 0.04756 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 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 : 21160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21160 -388.71281 -388.71281 216.80685 64.480726 118.32444 467.61539 -388.71281 0 21200 -388.71804 -388.71804 3.0483366 1.5178203 7.9409908 -0.31380119 -388.71804 0 21300 -388.71831 -388.71831 0.49329814 0.68184852 0.50511499 0.29293093 -388.71831 0 21400 -388.71831 -388.71831 0.015117819 0.030153824 -0.0025133309 0.017712964 -388.71831 0 21500 -388.71831 -388.71831 0.026954645 0.066839651 -0.021215155 0.035239438 -388.71831 0 21600 -388.71831 -388.71831 -0.00016393187 -0.001669914 0.0016437447 -0.00046562634 -388.71831 0 21700 -388.71831 -388.71831 2.3678847e-06 3.6760379e-06 1.2339836e-06 2.1936325e-06 -388.71831 0 21792 -388.71831 -388.71831 1.6621409e-08 1.307797e-08 2.6869825e-08 9.9164309e-09 -388.71831 0 Loop time of 0.480304 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712808788 -388.718307762 -388.718307762 Force two-norm initial, final = 0.626953 3.95551e-11 Force max component initial, final = 0.564779 3.24699e-11 Final line search alpha, max atom move = 1 3.24699e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39206 | 0.39206 | 0.39206 | 0.0 | 81.63 Neigh | 0.028206 | 0.028206 | 0.028206 | 0.0 | 5.87 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 3.33 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.04337 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 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 : 21792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21792 -388.65172 -388.65172 240.14887 129.04448 103.80648 487.59564 -388.65172 0 21800 -388.65649 -388.65649 -129.66235 -246.58355 -185.52455 43.121053 -388.65649 0 21900 -388.65896 -388.65896 26.484455 10.225919 28.51444 40.713005 -388.65896 0 22000 -388.65897 -388.65897 -0.027520122 0.029075054 0.21701665 -0.32865207 -388.65897 0 22100 -388.65897 -388.65897 0.21979855 -0.10139707 0.21840977 0.54238295 -388.65897 0 22200 -388.65897 -388.65897 -0.029004146 0.09283298 -0.089900691 -0.089944729 -388.65897 0 22300 -388.65897 -388.65897 -0.0011426924 -0.0008146935 -0.0015877897 -0.001025594 -388.65897 0 22400 -388.65897 -388.65897 1.47616e-07 -1.0609296e-06 -5.5354274e-07 2.0573203e-06 -388.65897 0 22428 -388.65897 -388.65897 7.550193e-07 -3.0810182e-07 1.9689993e-07 2.3762598e-06 -388.65897 0 Loop time of 0.476807 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651718763 -388.658971141 -388.658971141 Force two-norm initial, final = 0.658599 6.53254e-09 Force max component initial, final = 0.589228 2.87145e-09 Final line search alpha, max atom move = 1 2.87145e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38638 | 0.38638 | 0.38638 | 0.0 | 81.04 Neigh | 0.032327 | 0.032327 | 0.032327 | 0.0 | 6.78 Comm | 0.015384 | 0.015384 | 0.015384 | 0.0 | 3.23 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.12 Other | | 0.04201 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22428 -388.61557 -388.61557 306.46066 289.48558 140.57601 489.3204 -388.61557 0 22500 -388.62394 -388.62394 83.882305 175.33844 72.460565 3.8479111 -388.62394 0 22600 -388.62446 -388.62446 0.5813127 0.38677151 0.80264131 0.55452527 -388.62446 0 22700 -388.62446 -388.62446 0.88790572 0.28548408 1.7518793 0.62635376 -388.62446 0 22800 -388.62446 -388.62446 0.3599417 0.41289257 0.39622709 0.27070546 -388.62446 0 22900 -388.62447 -388.62447 -0.16319799 -0.14334851 0.056843773 -0.40308923 -388.62447 0 23000 -388.62447 -388.62447 -0.091946626 -0.0066945775 -0.070836686 -0.19830861 -388.62447 0 23100 -388.62447 -388.62447 0.10559162 0.091439856 0.18216793 0.043167073 -388.62447 0 23200 -388.62447 -388.62447 -0.00073734473 0.0016826313 -0.0076878031 0.0037931376 -388.62447 0 23300 -388.62447 -388.62447 -4.790389e-05 -4.9218223e-05 -7.8185469e-05 -1.6307979e-05 -388.62447 0 23396 -388.62447 -388.62447 -3.0552559e-06 -3.171548e-06 -4.1940121e-06 -1.8002076e-06 -388.62447 0 Loop time of 0.75398 on 1 procs for 968 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 = -388.615566331 -388.624465607 -388.624465607 Force two-norm initial, final = 0.736065 6.81661e-09 Force max component initial, final = 0.591798 5.07923e-09 Final line search alpha, max atom move = 1 5.07923e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59981 | 0.59981 | 0.59981 | 0.0 | 79.55 Neigh | 0.062329 | 0.062329 | 0.062329 | 0.0 | 8.27 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 3.31 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.11 Other | | 0.0659 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15375 ave 15375 max 15375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15375 Ave neighs/atom = 132.543 Neighbor list builds = 153 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 : 23396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23396 -388.60513 -388.60513 303.86296 369.3809 149.82038 392.38761 -388.60513 0 23400 -388.60694 -388.60694 -24.622619 80.682426 -459.49781 304.94753 -388.60694 0 23500 -388.61102 -388.61102 -19.128262 -8.6170187 -13.228912 -35.538856 -388.61102 0 23600 -388.61104 -388.61104 -3.3596698 -2.5387475 -4.4435069 -3.0967551 -388.61104 0 23700 -388.61104 -388.61104 -0.69112563 -0.87372387 -0.55203937 -0.64761364 -388.61104 0 23800 -388.61104 -388.61104 -0.13728672 -0.13931264 -0.14307451 -0.12947301 -388.61104 0 23900 -388.61104 -388.61104 -0.065803731 -0.13070866 0.081294042 -0.14799658 -388.61104 0 24000 -388.61104 -388.61104 -0.025409746 0.0010666916 -0.079105522 0.0018095919 -388.61104 0 24100 -388.61104 -388.61104 -0.00081710237 -0.0075002144 -0.00063940856 0.0056883158 -388.61104 0 24200 -388.61104 -388.61104 -3.8629258e-05 -0.00012626674 4.5816509e-05 -3.5437548e-05 -388.61104 0 24217 -388.61104 -388.61104 1.1581394e-06 5.3239783e-05 -7.3576854e-05 2.3811489e-05 -388.61104 0 Loop time of 0.62557 on 1 procs for 821 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 = -388.605125781 -388.611043261 -388.611043261 Force two-norm initial, final = 0.692505 1.19883e-07 Force max component initial, final = 0.475117 8.92053e-08 Final line search alpha, max atom move = 1 8.92053e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50748 | 0.50748 | 0.50748 | 0.0 | 81.12 Neigh | 0.041008 | 0.041008 | 0.041008 | 0.0 | 6.56 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 3.25 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.12 Other | | 0.05582 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15391 ave 15391 max 15391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15391 Ave neighs/atom = 132.681 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24217 -388.60619 -388.60619 224.59684 312.12865 111.9211 249.74076 -388.60619 0 24300 -388.60815 -388.60815 -2.3555638 -16.970156 -14.070422 23.973887 -388.60815 0 24400 -388.60838 -388.60838 1.544503 1.2265186 -0.81189259 4.218883 -388.60838 0 24500 -388.60838 -388.60838 0.28841284 -0.23755976 1.2370478 -0.13424953 -388.60838 0 24600 -388.60838 -388.60838 -0.080149368 -0.063515541 -0.085579322 -0.09135324 -388.60838 0 24700 -388.60838 -388.60838 -0.023746439 -0.026720562 -0.018597137 -0.025921619 -388.60838 0 24800 -388.60838 -388.60838 -9.3475313e-06 3.7220635e-05 -8.5478674e-05 2.0215446e-05 -388.60838 0 24900 -388.60838 -388.60838 -2.1149658e-07 3.5208681e-07 -2.352327e-07 -7.5134384e-07 -388.60838 0 25000 -388.60838 -388.60838 -2.8702753e-09 4.6200017e-09 -1.1784907e-08 -1.4459204e-09 -388.60838 0 25014 -388.60838 -388.60838 -1.4903445e-08 4.4413037e-09 -2.5545398e-08 -2.3606239e-08 -388.60838 0 Loop time of 0.599928 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606193712 -388.608383451 -388.608383451 Force two-norm initial, final = 0.510031 4.52395e-11 Force max component initial, final = 0.378365 3.09923e-11 Final line search alpha, max atom move = 1 3.09923e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49273 | 0.49273 | 0.49273 | 0.0 | 82.13 Neigh | 0.032531 | 0.032531 | 0.032531 | 0.0 | 5.42 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 3.21 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.05458 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15385 ave 15385 max 15385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15385 Ave neighs/atom = 132.629 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 : 25014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25014 -388.60731 -388.60731 119.14909 186.11381 55.035063 116.2984 -388.60731 0 25100 -388.60779 -388.60779 -0.73814616 -1.1005768 -0.39415642 -0.71970528 -388.60779 0 25200 -388.6078 -388.6078 -0.028744114 -0.021475747 -0.041251921 -0.023504675 -388.6078 0 25300 -388.6078 -388.6078 -0.030262177 -0.014705383 -0.02580401 -0.050277138 -388.6078 0 25400 -388.6078 -388.6078 3.0393488e-05 0.00067020094 -0.00040616275 -0.00017285773 -388.6078 0 25500 -388.6078 -388.6078 5.7147001e-08 -1.020388e-06 1.670291e-06 -4.7846202e-07 -388.6078 0 25600 -388.6078 -388.6078 2.4118003e-08 1.1152297e-09 3.0684826e-08 4.0553954e-08 -388.6078 0 25668 -388.6078 -388.6078 2.6050911e-09 -3.5858924e-09 1.0955055e-08 4.4611075e-10 -388.6078 0 Loop time of 0.460495 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607305829 -388.607795729 -388.607795729 Force two-norm initial, final = 0.276888 1.80984e-11 Force max component initial, final = 0.225772 1.32953e-11 Final line search alpha, max atom move = 1 1.32953e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39286 | 0.39286 | 0.39286 | 0.0 | 85.31 Neigh | 0.0096977 | 0.0096977 | 0.0096977 | 0.0 | 2.11 Comm | 0.014176 | 0.014176 | 0.014176 | 0.0 | 3.08 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.11 Other | | 0.04314 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15373 ave 15373 max 15373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15373 Ave neighs/atom = 132.526 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 : 25668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25668 -388.60774 -388.60774 15.645876 31.293558 0.35054251 15.293526 -388.60774 0 25700 -388.60774 -388.60774 -0.7822451 -0.6196467 -1.750212 0.0231234 -388.60774 0 25800 -388.60774 -388.60774 0.42727116 0.20933056 0.65510227 0.41738064 -388.60774 0 25900 -388.60774 -388.60774 0.39073236 0.3272134 0.49335729 0.35162638 -388.60774 0 26000 -388.60774 -388.60774 0.42980109 0.59670553 0.37759269 0.31510506 -388.60774 0 26100 -388.60774 -388.60774 -0.052173722 -0.052862401 -0.037077208 -0.066581556 -388.60774 0 26200 -388.60774 -388.60774 0.0080058623 0.0094068174 0.008041478 0.0065692914 -388.60774 0 26300 -388.60774 -388.60774 -0.00033918458 -0.00026362296 -0.00033651597 -0.0004174148 -388.60774 0 26337 -388.60774 -388.60774 3.7006155e-06 7.5948731e-06 9.3106433e-06 -5.8036701e-06 -388.60774 0 Loop time of 0.457277 on 1 procs for 669 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 = -388.60773506 -388.607743729 -388.607743729 Force two-norm initial, final = 0.0425171 3.84113e-08 Force max component initial, final = 0.0379759 1.12996e-08 Final line search alpha, max atom move = 1 1.12996e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39788 | 0.39788 | 0.39788 | 0.0 | 87.01 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.15 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 3.20 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.04339 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15373 ave 15373 max 15373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15373 Ave neighs/atom = 132.526 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 : 26337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26337 -388.60786 -388.60786 -99.402482 -142.72803 -58.362405 -97.11701 -388.60786 0 26400 -388.60816 -388.60816 -1.6973604 -12.47055 13.471851 -6.0933823 -388.60816 0 26500 -388.60819 -388.60819 -0.010567603 0.0011587158 -0.023390878 -0.0094706457 -388.60819 0 26600 -388.60819 -388.60819 0.00069669021 0.00041151127 0.0011961125 0.00048244691 -388.60819 0 26700 -388.60819 -388.60819 -2.8339163e-05 -6.5010409e-05 1.0705934e-05 -3.0713015e-05 -388.60819 0 26800 -388.60819 -388.60819 1.2080242e-09 -1.8698008e-08 1.5111606e-08 7.2104748e-09 -388.60819 0 26900 -388.60819 -388.60819 1.7839998e-08 5.8494219e-08 1.0309167e-07 -1.080659e-07 -388.60819 0 27000 -388.60819 -388.60819 1.5418864e-09 1.3617748e-09 1.0196325e-09 2.2442518e-09 -388.60819 0 27034 -388.60819 -388.60819 -2.8062847e-10 2.1817409e-09 2.9620462e-10 -3.3198309e-09 -388.60819 0 Loop time of 0.533953 on 1 procs for 697 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607863473 -388.608189212 -388.608189212 Force two-norm initial, final = 0.22307 6.8265e-12 Force max component initial, final = 0.173214 4.02871e-12 Final line search alpha, max atom move = 1 4.02871e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44683 | 0.44683 | 0.44683 | 0.0 | 83.68 Neigh | 0.016866 | 0.016866 | 0.016866 | 0.0 | 3.16 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.33 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.13 Other | | 0.05165 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15373 ave 15373 max 15373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15373 Ave neighs/atom = 132.526 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 : 27034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27034 -388.60851 -388.60851 -179.77236 -251.94216 -110.81905 -176.55586 -388.60851 0 27100 -388.60965 -388.60965 39.786559 36.102097 4.3718794 78.885702 -388.60965 0 27200 -388.6097 -388.6097 -0.96476768 -0.3891685 -0.97593618 -1.5291983 -388.6097 0 27300 -388.6097 -388.6097 -0.25386575 -1.3005393 0.01650334 0.52243868 -388.6097 0 27400 -388.6097 -388.6097 -0.49489769 -0.53428062 -0.48964893 -0.4607635 -388.6097 0 27500 -388.60971 -388.60971 -0.01682916 -0.0073399148 0.016862535 -0.060010099 -388.60971 0 27600 -388.60971 -388.60971 -0.0059347234 -0.0060224676 -0.0061811661 -0.0056005366 -388.60971 0 27700 -388.60971 -388.60971 -0.00023446021 -0.00022642342 -0.0001205644 -0.00035639282 -388.60971 0 27800 -388.60971 -388.60971 -1.3596882e-06 -5.4544129e-07 -2.2759559e-06 -1.2576673e-06 -388.60971 0 27900 -388.60971 -388.60971 1.3448003e-08 -3.8877953e-08 5.8421093e-08 2.080087e-08 -388.60971 0 27998 -388.60971 -388.60971 -1.022665e-09 -2.3101624e-09 -5.615203e-10 -1.9631236e-10 -388.60971 0 Loop time of 0.75541 on 1 procs for 964 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 = -388.608512116 -388.609705105 -388.609705105 Force two-norm initial, final = 0.400893 3.94393e-12 Force max component initial, final = 0.305665 2.80167e-12 Final line search alpha, max atom move = 1 2.80167e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64071 | 0.64071 | 0.64071 | 0.0 | 84.82 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 2.98 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 3.16 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.11 Other | | 0.06731 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 27998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27998 -388.61371 -388.61371 -255.03369 -312.80092 -173.20683 -279.09332 -388.61371 0 28000 -388.6138 -388.6138 -1.5431943 47.139321 -78.39684 26.627936 -388.6138 0 28100 -388.61709 -388.61709 -39.023257 -35.104955 -64.149844 -17.814972 -388.61709 0 28200 -388.61718 -388.61718 -5.1867705 -5.5560989 -5.1840165 -4.8201961 -388.61718 0 28300 -388.61718 -388.61718 2.1583543 1.7497853 2.4979152 2.2273623 -388.61718 0 28400 -388.61719 -388.61719 0.020542404 -0.22904693 -0.013147401 0.30382155 -388.61719 0 28500 -388.61719 -388.61719 0.00011197067 0.00012178265 0.00025301164 -3.8882275e-05 -388.61719 0 28600 -388.61719 -388.61719 8.5178609e-07 2.7588565e-06 9.1390965e-07 -1.1174079e-06 -388.61719 0 28700 -388.61719 -388.61719 3.1726229e-07 6.0709844e-08 3.4306257e-07 5.4801445e-07 -388.61719 0 28800 -388.61719 -388.61719 4.4690868e-09 2.2194475e-08 -1.1408609e-08 2.621394e-09 -388.61719 0 28876 -388.61719 -388.61719 1.2311799e-08 1.944955e-08 6.4476782e-09 1.1038168e-08 -388.61719 0 Loop time of 0.947922 on 1 procs for 878 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613705746 -388.617185506 -388.617185506 Force two-norm initial, final = 0.559589 2.84474e-11 Force max component initial, final = 0.379287 2.35671e-11 Final line search alpha, max atom move = 1 2.35671e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7211 | 0.7211 | 0.7211 | 0.0 | 76.07 Neigh | 0.10851 | 0.10851 | 0.10851 | 0.0 | 11.45 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 2.74 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.09132 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28876 -388.6324 -388.6324 -272.73602 -270.26575 -206.13565 -341.80668 -388.6324 0 28900 -388.63656 -388.63656 -34.621684 -76.600482 -76.494378 49.229808 -388.63656 0 29000 -388.63856 -388.63856 -24.423965 -54.532181 9.4740367 -28.21375 -388.63856 0 29100 -388.63868 -388.63868 -34.159432 -31.513261 -30.132875 -40.832159 -388.63868 0 29200 -388.63873 -388.63873 -3.6168473 -2.3133692 -4.6642346 -3.8729382 -388.63873 0 29300 -388.63873 -388.63873 0.028469186 0.013764243 0.030931656 0.04071166 -388.63873 0 29400 -388.63873 -388.63873 0.034076112 0.045130456 0.048432595 0.0086652846 -388.63873 0 29500 -388.63873 -388.63873 0.012846981 0.045326729 0.0012981534 -0.0080839389 -388.63873 0 29600 -388.63873 -388.63873 -6.7516131e-05 -0.00032268114 0.00084272811 -0.00072259537 -388.63873 0 29700 -388.63873 -388.63873 -2.6859585e-07 -1.5967207e-05 1.8574764e-05 -3.4133444e-06 -388.63873 0 29800 -388.63873 -388.63873 -6.3634559e-09 1.1579082e-08 7.8758689e-08 -1.0942814e-07 -388.63873 0 29841 -388.63873 -388.63873 -5.0745441e-10 8.1765835e-10 1.593195e-09 -3.9332166e-09 -388.63873 0 Loop time of 0.802324 on 1 procs for 965 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 = -388.632402779 -388.63873074 -388.63873074 Force two-norm initial, final = 0.602428 6.65434e-12 Force max component initial, final = 0.41409 4.76454e-12 Final line search alpha, max atom move = 1 4.76454e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61563 | 0.61563 | 0.61563 | 0.0 | 76.73 Neigh | 0.086576 | 0.086576 | 0.086576 | 0.0 | 10.79 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 3.62 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.11 Other | | 0.07002 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 216 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29841 -388.67364 -388.67364 -299.61391 -193.91152 -204.51645 -500.41375 -388.67364 0 29900 -388.68523 -388.68523 75.033053 69.932685 68.069533 87.096939 -388.68523 0 30000 -388.68655 -388.68655 18.918486 7.4738396 12.573788 36.707831 -388.68655 0 30100 -388.6866 -388.6866 2.2517375 5.2786729 4.1697571 -2.6932175 -388.6866 0 30200 -388.68662 -388.68662 1.1287997 0.2525648 2.1970545 0.93677992 -388.68662 0 30300 -388.68662 -388.68662 1.0874317 2.1467063 0.62137379 0.49421513 -388.68662 0 30400 -388.68662 -388.68662 0.40614315 0.59553585 0.30395056 0.31894302 -388.68662 0 30500 -388.68662 -388.68662 0.77656544 0.60764947 1.4943988 0.22764806 -388.68662 0 30600 -388.68662 -388.68662 -1.006195 -1.0102413 -1.0697559 -0.93858776 -388.68662 0 30700 -388.68662 -388.68662 -0.27909544 -0.23595028 -0.28499523 -0.31634083 -388.68662 0 30800 -388.68662 -388.68662 -0.24284486 -0.5617109 -0.095786304 -0.07103739 -388.68662 0 30900 -388.68662 -388.68662 -0.27874419 -0.2945912 -0.31812362 -0.22351774 -388.68662 0 31000 -388.68662 -388.68662 -0.084142985 -0.041249341 -0.15751177 -0.053667841 -388.68662 0 31100 -388.68662 -388.68662 -0.0011240287 -0.0010619276 -0.0011875055 -0.0011226531 -388.68662 0 31200 -388.68662 -388.68662 -3.8654734e-06 -5.90297e-06 -1.3894716e-06 -4.3039787e-06 -388.68662 0 31300 -388.68662 -388.68662 3.0895904e-07 1.5021781e-07 3.5265202e-07 4.240073e-07 -388.68662 0 31311 -388.68662 -388.68662 -2.9507708e-08 -1.4674922e-06 1.8049287e-06 -4.2595964e-07 -388.68662 0 Loop time of 1.40358 on 1 procs for 1470 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 = -388.673635634 -388.686621907 -388.686621907 Force two-norm initial, final = 0.723918 2.87052e-09 Force max component initial, final = 0.60557 2.18084e-09 Final line search alpha, max atom move = 1 2.18084e-09 Iterations, force evaluations = 1470 2940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 75.14 Neigh | 0.18476 | 0.18476 | 0.18476 | 0.0 | 13.16 Comm | 0.049456 | 0.049456 | 0.049456 | 0.0 | 3.52 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.11 Other | | 0.1128 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 426 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31311 -388.75174 -388.75174 -288.48915 -99.966703 -165.36442 -600.13631 -388.75174 0 31400 -388.761 -388.761 62.718021 36.821976 41.195042 110.13704 -388.761 0 31500 -388.76175 -388.76175 35.720979 25.57729 26.28192 55.303727 -388.76175 0 31600 -388.7619 -388.7619 11.186714 8.2921689 8.4228782 16.845094 -388.7619 0 31700 -388.76191 -388.76191 -0.28840382 -0.4577249 -0.32358813 -0.083898421 -388.76191 0 31800 -388.76191 -388.76191 0.37805232 0.30876693 0.083698339 0.74169171 -388.76191 0 31900 -388.76191 -388.76191 0.61611836 0.85185769 0.13386893 0.86262847 -388.76191 0 32000 -388.76191 -388.76191 0.49990183 0.70571119 0.1724629 0.6215314 -388.76191 0 32100 -388.76191 -388.76191 -0.0014232169 0.0077539215 -0.010218425 -0.0018051468 -388.76191 0 32200 -388.76191 -388.76191 -0.0016204974 -0.0014936297 -0.0018340193 -0.0015338431 -388.76191 0 32300 -388.76191 -388.76191 -0.00018230408 -0.00020294209 -0.00017326828 -0.00017070188 -388.76191 0 32400 -388.76191 -388.76191 -1.2996347e-07 -7.0596753e-06 7.5171595e-06 -8.4737459e-07 -388.76191 0 32500 -388.76191 -388.76191 -1.2468636e-10 -1.104089e-08 5.7092664e-09 4.9575643e-09 -388.76191 0 32600 -388.76191 -388.76191 -2.4888078e-09 -4.6068813e-09 -3.4081293e-09 5.4858722e-10 -388.76191 0 32612 -388.76191 -388.76191 -3.8894858e-09 -3.201419e-09 -3.5428763e-09 -4.9241621e-09 -388.76191 0 Loop time of 1.17268 on 1 procs for 1301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.751738386 -388.761911881 -388.761911881 Force two-norm initial, final = 0.792279 8.86718e-12 Force max component initial, final = 0.725201 5.95202e-12 Final line search alpha, max atom move = 1 5.95202e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86838 | 0.86838 | 0.86838 | 0.0 | 74.05 Neigh | 0.15799 | 0.15799 | 0.15799 | 0.0 | 13.47 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 3.74 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.11 Other | | 0.1009 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 376 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32612 -388.84744 -388.84744 -306.65914 -97.759896 -165.28382 -656.93371 -388.84744 0 32700 -388.85591 -388.85591 16.614079 15.873159 5.2724004 28.696677 -388.85591 0 32800 -388.85628 -388.85628 -0.94799244 0.061475342 -2.3462415 -0.55921118 -388.85628 0 32900 -388.85629 -388.85629 -1.2287647 -1.0390777 -1.4626329 -1.1845835 -388.85629 0 33000 -388.85629 -388.85629 0.27542128 1.1608361 0.84084776 -1.17542 -388.85629 0 33100 -388.85629 -388.85629 0.26436978 0.14417222 0.76215194 -0.11321483 -388.85629 0 33200 -388.85629 -388.85629 0.10062356 0.015529667 0.38489528 -0.09855427 -388.85629 0 33300 -388.85629 -388.85629 0.0058794263 0.039671698 0.043209744 -0.065243163 -388.85629 0 33400 -388.85629 -388.85629 -0.0032507359 -0.0034234115 -0.0033364128 -0.0029923833 -388.85629 0 33500 -388.85629 -388.85629 -3.79555e-07 -8.0417965e-07 -6.8915017e-07 3.5466481e-07 -388.85629 0 33600 -388.85629 -388.85629 2.0463426e-08 3.5702389e-08 6.004105e-08 -3.4353159e-08 -388.85629 0 33669 -388.85629 -388.85629 -6.896899e-09 -3.9913519e-09 -1.1021761e-08 -5.677584e-09 -388.85629 0 Loop time of 0.865304 on 1 procs for 1057 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 = -388.847443627 -388.856290676 -388.856290676 Force two-norm initial, final = 0.859415 1.57733e-11 Force max component initial, final = 0.793026 1.32944e-11 Final line search alpha, max atom move = 1 1.32944e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69189 | 0.69189 | 0.69189 | 0.0 | 79.96 Neigh | 0.065413 | 0.065413 | 0.065413 | 0.0 | 7.56 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 3.41 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.11 Other | | 0.0773 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 33669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33669 -388.95672 -388.95672 -337.45983 -107.63327 -174.77245 -729.97375 -388.95672 0 33700 -388.96532 -388.96532 7.5127846 50.070329 -26.540113 -0.99186244 -388.96532 0 33800 -388.96606 -388.96606 18.535657 -4.9977337 22.075892 38.528814 -388.96606 0 33900 -388.96611 -388.96611 2.1471925 3.3471959 5.1881919 -2.0938104 -388.96611 0 34000 -388.96611 -388.96611 -3.7148733 -4.88659 -4.6841007 -1.5739291 -388.96611 0 34100 -388.96611 -388.96611 -0.072310787 -0.82194727 -0.23530581 0.84032072 -388.96611 0 34200 -388.96611 -388.96611 0.0033175626 -0.031822235 0.044347187 -0.002572264 -388.96611 0 34300 -388.96611 -388.96611 -0.10658204 -0.16922166 -0.029847481 -0.12067697 -388.96611 0 34400 -388.96611 -388.96611 -0.0015187134 -0.0041505191 0.013038239 -0.013443861 -388.96611 0 34500 -388.96611 -388.96611 4.2963612e-05 3.3405587e-05 4.0020811e-05 5.5464439e-05 -388.96611 0 34600 -388.96611 -388.96611 8.1037542e-10 -3.104254e-08 -1.330729e-07 1.6654656e-07 -388.96611 0 34700 -388.96611 -388.96611 3.9878498e-08 8.3501261e-08 -1.8669267e-08 5.4803502e-08 -388.96611 0 34715 -388.96611 -388.96611 8.3740705e-12 3.0597817e-09 -1.4324741e-09 -1.6021854e-09 -388.96611 0 Loop time of 1.15642 on 1 procs for 1046 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 = -388.956719778 -388.96611357 -388.96611357 Force two-norm initial, final = 0.952675 8.56945e-12 Force max component initial, final = 0.880483 3.68698e-12 Final line search alpha, max atom move = 1 3.68698e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88139 | 0.88139 | 0.88139 | 0.0 | 76.22 Neigh | 0.11609 | 0.11609 | 0.11609 | 0.0 | 10.04 Comm | 0.044115 | 0.044115 | 0.044115 | 0.0 | 3.81 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.09 Other | | 0.1136 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 260 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34715 -389.07787 -389.07787 -324.31042 -70.696869 -152.19006 -750.04434 -389.07787 0 34800 -389.08706 -389.08706 -17.253364 -20.583721 7.023498 -38.199869 -389.08706 0 34900 -389.08714 -389.08714 0.2367259 0.89617903 -2.9447523 2.758751 -389.08714 0 35000 -389.08715 -389.08715 1.180634 0.75327606 1.9201446 0.86848151 -389.08715 0 35100 -389.08715 -389.08715 0.0019129812 0.0043599149 0.031706568 -0.030327539 -389.08715 0 35200 -389.08715 -389.08715 0.00028422864 0.00018419077 0.00056628812 0.00010220702 -389.08715 0 35300 -389.08715 -389.08715 2.2968961e-05 3.0043997e-05 2.3822777e-05 1.5040109e-05 -389.08715 0 35400 -389.08715 -389.08715 1.1237203e-07 1.1936055e-07 1.1535948e-07 1.0239606e-07 -389.08715 0 35500 -389.08715 -389.08715 -2.5669318e-09 -2.2628806e-09 -2.8792267e-09 -2.558688e-09 -389.08715 0 Loop time of 0.684833 on 1 procs for 785 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 = -389.077865294 -389.087146021 -389.087146021 Force two-norm initial, final = 0.969535 6.13968e-12 Force max component initial, final = 0.904022 3.46853e-12 Final line search alpha, max atom move = 1 3.46853e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55738 | 0.55738 | 0.55738 | 0.0 | 81.39 Neigh | 0.040241 | 0.040241 | 0.040241 | 0.0 | 5.88 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.26 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.06388 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 35500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35500 -389.20383 -389.20383 -277.31064 -32.026671 -96.021802 -703.88346 -389.20383 0 35600 -389.21229 -389.21229 -9.8212593 -14.714293 -11.37932 -3.3701647 -389.21229 0 35700 -389.21235 -389.21235 -0.095712903 -0.25411383 -0.16357587 0.130551 -389.21235 0 35800 -389.21235 -389.21235 0.07172635 0.10160009 -0.040281991 0.15386095 -389.21235 0 35900 -389.21235 -389.21235 3.3194953e-05 -0.0034420546 0.004526076 -0.00098443653 -389.21235 0 36000 -389.21235 -389.21235 -3.755249e-08 1.5165612e-07 6.9739653e-08 -3.3405324e-07 -389.21235 0 36100 -389.21235 -389.21235 2.4394125e-08 3.0305436e-08 -1.4474876e-09 4.4324427e-08 -389.21235 0 36200 -389.21235 -389.21235 6.3009537e-09 7.8979075e-09 3.7301364e-09 7.2748172e-09 -389.21235 0 36260 -389.21235 -389.21235 -4.9173887e-10 5.7574524e-10 -1.7315724e-09 -3.1938941e-10 -389.21235 0 Loop time of 0.658093 on 1 procs for 760 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 = -389.203829227 -389.212351999 -389.212351999 Force two-norm initial, final = 0.905736 3.06065e-12 Force max component initial, final = 0.847869 2.08499e-12 Final line search alpha, max atom move = 1 2.08499e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51794 | 0.51794 | 0.51794 | 0.0 | 78.70 Neigh | 0.054077 | 0.054077 | 0.054077 | 0.0 | 8.22 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.47 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.12 Other | | 0.06229 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 36260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36260 -389.32633 -389.32633 -216.61554 -47.774079 -12.066415 -590.00613 -389.32633 0 36300 -389.33265 -389.33265 -12.067697 32.134496 -25.976853 -42.360734 -389.33265 0 36400 -389.33274 -389.33274 -1.6833464 -3.1314257 -0.14343449 -1.7751789 -389.33274 0 36500 -389.33275 -389.33275 0.063108335 0.13657582 -0.25590078 0.30864997 -389.33275 0 36600 -389.33275 -389.33275 0.0053247309 0.069667773 -0.028946464 -0.024747116 -389.33275 0 36700 -389.33275 -389.33275 -6.3266577e-05 0.0051590307 -0.0053835018 3.467136e-05 -389.33275 0 36800 -389.33275 -389.33275 8.3415748e-07 1.692431e-06 3.7813735e-07 4.3190407e-07 -389.33275 0 36900 -389.33275 -389.33275 -1.8089277e-07 -2.9940453e-07 -9.1566912e-08 -1.5170687e-07 -389.33275 0 36997 -389.33275 -389.33275 -2.5810566e-10 6.6646589e-09 1.2708824e-09 -8.7098583e-09 -389.33275 0 Loop time of 0.80581 on 1 procs for 737 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 = -389.326333808 -389.332751809 -389.332751809 Force two-norm initial, final = 0.765027 1.5902e-11 Force max component initial, final = 0.710383 1.04897e-11 Final line search alpha, max atom move = 1 1.04897e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67204 | 0.67204 | 0.67204 | 0.0 | 83.40 Neigh | 0.036711 | 0.036711 | 0.036711 | 0.0 | 4.56 Comm | 0.020651 | 0.020651 | 0.020651 | 0.0 | 2.56 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.07551 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 36997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36997 -389.43386 -389.43386 -179.28128 -103.46276 40.450896 -474.83197 -389.43386 0 37000 -389.43554 -389.43554 717.22977 699.65623 297.99781 1154.0353 -389.43554 0 37100 -389.43837 -389.43837 7.1373969 -1.0606089 18.246525 4.2262743 -389.43837 0 37200 -389.4384 -389.4384 -3.5521217 -3.8839351 -4.3886166 -2.3838133 -389.4384 0 37300 -389.4384 -389.4384 0.24124236 -1.0853572 0.17473601 1.6343483 -389.4384 0 37400 -389.4384 -389.4384 0.074404245 0.12503417 0.12433391 -0.026155354 -389.4384 0 37500 -389.4384 -389.4384 0.00015439906 0.00052180464 0.00046665739 -0.00052526484 -389.4384 0 37529 -389.4384 -389.4384 -0.002538931 -0.0027164533 -0.0040212505 -0.00087908898 -389.4384 0 Loop time of 0.66853 on 1 procs for 532 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433861472 -389.438400163 -389.438400163 Force two-norm initial, final = 0.63464 6.20937e-06 Force max component initial, final = 0.571556 4.83873e-06 Final line search alpha, max atom move = 1 4.83873e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5178 | 0.5178 | 0.5178 | 0.0 | 77.45 Neigh | 0.04576 | 0.04576 | 0.04576 | 0.0 | 6.84 Comm | 0.032541 | 0.032541 | 0.032541 | 0.0 | 4.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.07173 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 111 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 : 37529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37529 -389.51967 -389.51967 -169.76636 -172.48851 39.166359 -375.97692 -389.51967 0 37600 -389.52273 -389.52273 9.6532373 -5.9593238 25.078793 9.8402424 -389.52273 0 37700 -389.52276 -389.52276 1.0000338 2.3318749 0.89530569 -0.22707907 -389.52276 0 37800 -389.52276 -389.52276 -0.0033154423 -0.019123818 -0.0015620421 0.010739534 -389.52276 0 37900 -389.52276 -389.52276 -0.0069426046 -0.047422789 0.10396931 -0.077374336 -389.52276 0 38000 -389.52276 -389.52276 -1.16421e-06 7.0568079e-05 5.7750476e-06 -7.9835756e-05 -389.52276 0 38100 -389.52276 -389.52276 3.5132099e-07 2.6936343e-07 8.7895158e-07 -9.4352053e-08 -389.52276 0 38185 -389.52276 -389.52276 -6.432251e-09 -2.0809612e-08 -1.4089043e-08 1.5601902e-08 -389.52276 0 Loop time of 0.570059 on 1 procs for 656 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 = -389.519667561 -389.522757358 -389.522757358 Force two-norm initial, final = 0.538017 3.63528e-11 Force max component initial, final = 0.452475 2.50404e-11 Final line search alpha, max atom move = 1 2.50404e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46534 | 0.46534 | 0.46534 | 0.0 | 81.63 Neigh | 0.030139 | 0.030139 | 0.030139 | 0.0 | 5.29 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 3.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.12 Other | | 0.05523 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 38185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38185 -389.58094 -389.58094 -132.52847 -167.02365 30.939639 -261.50141 -389.58094 0 38200 -389.58241 -389.58241 -1.4862126 12.891667 -15.501328 -1.8489761 -389.58241 0 38300 -389.58253 -389.58253 -1.0092636 -0.26817171 -5.3064396 2.5468205 -389.58253 0 38400 -389.58253 -389.58253 0.19746286 -0.33965636 0.29786192 0.63418303 -389.58253 0 38500 -389.58253 -389.58253 0.25147071 0.2351176 0.32311868 0.19617586 -389.58253 0 38600 -389.58253 -389.58253 0.043808625 0.10040739 0.018270986 0.012747503 -389.58253 0 38700 -389.58253 -389.58253 0.0044243722 0.0065451472 -0.0017015106 0.0084294801 -389.58253 0 38800 -389.58253 -389.58253 2.3139144e-06 -1.1871935e-07 -9.3302133e-06 1.6390676e-05 -389.58253 0 38872 -389.58253 -389.58253 -3.2612506e-07 -1.6837881e-05 5.4595735e-06 1.0399933e-05 -389.58253 0 Loop time of 0.547416 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580940831 -389.582533485 -389.582533485 Force two-norm initial, final = 0.40011 2.54969e-08 Force max component initial, final = 0.314648 2.02589e-08 Final line search alpha, max atom move = 1 2.02589e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45334 | 0.45334 | 0.45334 | 0.0 | 82.81 Neigh | 0.021253 | 0.021253 | 0.021253 | 0.0 | 3.88 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 3.25 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.13 Other | | 0.05422 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 38872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38872 -389.6163 -389.6163 -71.194763 -113.98548 21.440248 -121.03906 -389.6163 0 38900 -389.61668 -389.61668 -2.0790983 8.0428394 -11.002935 -3.2771991 -389.61668 0 39000 -389.6167 -389.6167 0.013100111 -0.25094988 -0.51050625 0.80075647 -389.6167 0 39100 -389.6167 -389.6167 1.9978105e-05 0.0002786282 0.00046218137 -0.00068087525 -389.6167 0 39200 -389.6167 -389.6167 0.00034378333 0.0017023674 -7.2860834e-05 -0.00059815657 -389.6167 0 39300 -389.6167 -389.6167 6.4060147e-11 6.3505263e-09 -5.4174675e-09 -7.4087827e-10 -389.6167 0 39400 -389.6167 -389.6167 -2.826398e-08 -3.5317659e-08 -1.9555183e-08 -2.9919097e-08 -389.6167 0 39500 -389.6167 -389.6167 -3.4211667e-09 -7.3609636e-09 -3.9365763e-09 1.0340397e-09 -389.6167 0 39506 -389.6167 -389.6167 -4.5546338e-09 -3.1726234e-09 -1.8173552e-09 -8.6739229e-09 -389.6167 0 Loop time of 0.523884 on 1 procs for 634 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 = -389.616301442 -389.61670423 -389.61670423 Force two-norm initial, final = 0.213165 1.1539e-11 Force max component initial, final = 0.145616 1.04353e-11 Final line search alpha, max atom move = 1 1.04353e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4292 | 0.4292 | 0.4292 | 0.0 | 81.93 Neigh | 0.011985 | 0.011985 | 0.011985 | 0.0 | 2.29 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 6.12 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.12 Other | | 0.04986 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 39506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39506 -389.62688 -389.62688 -19.474957 -61.254296 30.895302 -28.065878 -389.62688 0 39600 -389.62691 -389.62691 -0.41187889 -1.4672695 0.12655779 0.10507506 -389.62691 0 39700 -389.62691 -389.62691 -0.083344402 -0.049367132 -0.1903668 -0.010299273 -389.62691 0 39800 -389.62691 -389.62691 -0.092831069 -0.26433459 -0.046721343 0.032562728 -389.62691 0 39900 -389.62691 -389.62691 6.9093491e-05 -0.0011479498 -0.00012598844 0.0014812187 -389.62691 0 39994 -389.62691 -389.62691 7.3325799e-07 2.5901609e-06 1.9427882e-06 -2.3331752e-06 -389.62691 0 Loop time of 0.384356 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.626878196 -389.626907746 -389.626907746 Force two-norm initial, final = 0.090943 2.18199e-08 Force max component initial, final = 0.0736852 5.51563e-09 Final line search alpha, max atom move = 1 5.51563e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32903 | 0.32903 | 0.32903 | 0.0 | 85.61 Neigh | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.38 Comm | 0.012553 | 0.012553 | 0.012553 | 0.0 | 3.27 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.13 Other | | 0.0407 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39994 -389.62322 -389.62322 7.1221113 2.9075242 8.8065684 9.6522414 -389.62322 0 40000 -389.62323 -389.62323 0.55521591 0.35648447 0.97615939 0.33300387 -389.62323 0 40100 -389.62323 -389.62323 0.0013563729 0.00090232744 0.0016943359 0.0014724553 -389.62323 0 40200 -389.62323 -389.62323 2.0367443e-06 -3.0622422e-06 -5.1602895e-06 1.4332765e-05 -389.62323 0 40300 -389.62323 -389.62323 9.7481284e-07 1.1179867e-06 1.0572861e-06 7.4916573e-07 -389.62323 0 40400 -389.62323 -389.62323 3.5612016e-07 3.8144099e-07 4.412722e-07 2.4564729e-07 -389.62323 0 40497 -389.62323 -389.62323 -3.2646726e-09 2.4723076e-09 8.5654926e-09 -2.0831818e-08 -389.62323 0 Loop time of 0.390462 on 1 procs for 503 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 = -389.623224291 -389.62322757 -389.62322757 Force two-norm initial, final = 0.0173636 3.00373e-11 Force max component initial, final = 0.0116108 2.50588e-11 Final line search alpha, max atom move = 1 2.50588e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3367 | 0.3367 | 0.3367 | 0.0 | 86.23 Neigh | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.44 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 3.06 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.03952 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 40497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40497 -389.6113 -389.6113 16.781181 -21.847263 47.934076 24.256729 -389.6113 0 40500 -389.61131 -389.61131 49.057088 19.878835 68.760031 58.532399 -389.61131 0 40600 -389.61133 -389.61133 0.10882178 0.097394685 0.13115315 0.097917506 -389.61133 0 40700 -389.61133 -389.61133 0.00039092694 0.00034011808 0.00089129509 -5.8632358e-05 -389.61133 0 40788 -389.61133 -389.61133 2.9844889e-05 3.621851e-05 2.0080278e-05 3.323588e-05 -389.61133 0 Loop time of 0.226886 on 1 procs for 291 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 = -389.611302499 -389.611331596 -389.611331596 Force two-norm initial, final = 0.0722992 7.20846e-08 Force max component initial, final = 0.0576609 4.35713e-08 Final line search alpha, max atom move = 1 4.35713e-08 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19486 | 0.19486 | 0.19486 | 0.0 | 85.89 Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.95 Comm | 0.0069845 | 0.0069845 | 0.0069845 | 0.0 | 3.08 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.13 Other | | 0.02254 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40788 -389.58234 -389.58234 4.5715743 -65.005877 65.838244 12.882356 -389.58234 0 40800 -389.58243 -389.58243 0.10940326 -1.9512266 4.4918825 -2.2124461 -389.58243 0 40900 -389.58243 -389.58243 0.032425099 0.027931918 0.024737425 0.044605955 -389.58243 0 41000 -389.58243 -389.58243 0.00033669265 6.9748858e-05 5.69329e-05 0.0008833962 -389.58243 0 41100 -389.58243 -389.58243 1.1937141e-07 2.4007001e-07 2.7054873e-07 -1.5250452e-07 -389.58243 0 41200 -389.58243 -389.58243 7.1348255e-09 -2.4156628e-07 -2.380207e-07 5.0099145e-07 -389.58243 0 41234 -389.58243 -389.58243 2.2874994e-08 2.1660311e-08 2.2879173e-08 2.4085497e-08 -389.58243 0 Loop time of 0.331481 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582339592 -389.582432111 -389.582432111 Force two-norm initial, final = 0.118242 5.01578e-11 Force max component initial, final = 0.0791999 2.89734e-11 Final line search alpha, max atom move = 1 2.89734e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28734 | 0.28734 | 0.28734 | 0.0 | 86.68 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.21 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 3.09 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.12 Other | | 0.03269 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 41234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41234 -389.54361 -389.54361 -0.47591138 -86.519718 87.755378 -2.6633942 -389.54361 0 41300 -389.54379 -389.54379 -0.00875214 0.15750494 -0.024556129 -0.15920523 -389.54379 0 41400 -389.54379 -389.54379 0.0016460798 0.0021465507 0.0026234767 0.00016821195 -389.54379 0 41500 -389.54379 -389.54379 9.9450642e-05 -6.7342625e-06 0.00013842428 0.00016666191 -389.54379 0 41600 -389.54379 -389.54379 -4.2457412e-07 -4.3408432e-07 -4.2273279e-07 -4.1690527e-07 -389.54379 0 41618 -389.54379 -389.54379 -3.8613752e-07 -1.2211555e-07 -5.0643146e-07 -5.2986554e-07 -389.54379 0 Loop time of 0.305171 on 1 procs for 384 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 = -389.543612916 -389.543786759 -389.543786759 Force two-norm initial, final = 0.157151 1.26787e-09 Force max component initial, final = 0.105566 6.3741e-10 Final line search alpha, max atom move = 1 6.3741e-10 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26289 | 0.26289 | 0.26289 | 0.0 | 86.15 Neigh | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.47 Comm | 0.0094054 | 0.0094054 | 0.0094054 | 0.0 | 3.08 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.12 Other | | 0.03096 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 41618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41618 -389.50148 -389.50148 37.924515 -19.320896 107.04576 26.048686 -389.50148 0 41700 -389.50173 -389.50173 -0.0022850788 -0.0051331366 -0.00092316187 -0.00079893808 -389.50173 0 41800 -389.50173 -389.50173 -0.0054631771 -0.018451237 0.014872648 -0.012810942 -389.50173 0 41900 -389.50173 -389.50173 -7.0734944e-09 8.415602e-06 -1.5687745e-05 7.2509225e-06 -389.50173 0 42000 -389.50173 -389.50173 5.5500379e-08 4.4765808e-06 7.9181805e-06 -1.222826e-05 -389.50173 0 42100 -389.50173 -389.50173 -1.8460939e-08 -2.219736e-08 -1.8662682e-08 -1.4522774e-08 -389.50173 0 42174 -389.50173 -389.50173 -7.4297544e-10 -3.6254505e-10 -4.8916516e-10 -1.3772161e-09 -389.50173 0 Loop time of 0.439903 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501478367 -389.501728378 -389.501728378 Force two-norm initial, final = 0.148352 2.51328e-12 Force max component initial, final = 0.128771 1.65683e-12 Final line search alpha, max atom move = 1 1.65683e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37814 | 0.37814 | 0.37814 | 0.0 | 85.96 Neigh | 0.0035188 | 0.0035188 | 0.0035188 | 0.0 | 0.80 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 3.10 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04397 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 42174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42174 -389.45981 -389.45981 150.2803 171.23314 116.96426 162.6435 -389.45981 0 42200 -389.46033 -389.46033 -0.30670036 0.13128432 1.9610146 -3.0124 -389.46033 0 42300 -389.46036 -389.46036 1.5630039 1.7568168 1.2047818 1.7274132 -389.46036 0 42400 -389.46036 -389.46036 2.4883181 2.9020722 2.8831431 1.679739 -389.46036 0 42500 -389.46036 -389.46036 0.30338993 0.74377724 0.025093825 0.14129871 -389.46036 0 42600 -389.46036 -389.46036 -0.26703955 -0.20965693 -0.34265566 -0.24880606 -389.46036 0 42700 -389.46036 -389.46036 -0.039760918 0.087775725 -0.1316564 -0.075402074 -389.46036 0 42800 -389.46036 -389.46036 -0.047866324 -0.044525976 -0.048294958 -0.05077804 -389.46036 0 42900 -389.46036 -389.46036 1.5092355e-05 -0.00011175586 0.00043332708 -0.00027629415 -389.46036 0 43000 -389.46036 -389.46036 -0.00025029784 -0.00027362851 -0.00023356124 -0.00024370377 -389.46036 0 43100 -389.46036 -389.46036 1.097783e-08 1.9308193e-08 2.0528914e-08 -6.9036148e-09 -389.46036 0 43200 -389.46036 -389.46036 3.2565384e-09 -4.3029618e-09 6.5399953e-09 7.5325819e-09 -389.46036 0 43205 -389.46036 -389.46036 -3.1612225e-10 -3.9159421e-10 9.8496858e-12 -5.6662221e-10 -389.46036 0 Loop time of 0.806755 on 1 procs for 1031 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459808179 -389.460361193 -389.460361193 Force two-norm initial, final = 0.32671 3.03473e-12 Force max component initial, final = 0.205996 6.81734e-13 Final line search alpha, max atom move = 1 6.81734e-13 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69401 | 0.69401 | 0.69401 | 0.0 | 86.02 Neigh | 0.0069234 | 0.0069234 | 0.0069234 | 0.0 | 0.86 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 3.10 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.12 Other | | 0.07962 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 43205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43205 -389.42144 -389.42144 272.78591 352.71948 106.89431 358.74393 -389.42144 0 43300 -389.42273 -389.42273 3.462629 2.9403756 3.6907822 3.7567291 -389.42273 0 43400 -389.42273 -389.42273 0.068320557 -0.063926282 -0.29426066 0.56314862 -389.42273 0 43500 -389.42273 -389.42273 -0.0061970223 -0.0041611949 -0.00066977726 -0.013760095 -389.42273 0 43600 -389.42273 -389.42273 0.0010137633 -0.025270363 0.02282214 0.0054895127 -389.42273 0 43700 -389.42273 -389.42273 -6.6137041e-05 -0.00013428911 0.00010934264 -0.00017346465 -389.42273 0 43800 -389.42273 -389.42273 3.4598579e-07 -2.5104129e-07 9.002809e-07 3.8871776e-07 -389.42273 0 43900 -389.42273 -389.42273 -1.5071853e-09 6.6934779e-09 1.8897968e-09 -1.3104831e-08 -389.42273 0 43960 -389.42273 -389.42273 2.5863631e-09 4.3768673e-09 -2.2689344e-09 5.6511563e-09 -389.42273 0 Loop time of 0.611247 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421440311 -389.422730807 -389.422730807 Force two-norm initial, final = 0.626505 9.08736e-12 Force max component initial, final = 0.431659 6.80043e-12 Final line search alpha, max atom move = 1 6.80043e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51231 | 0.51231 | 0.51231 | 0.0 | 83.81 Neigh | 0.019216 | 0.019216 | 0.019216 | 0.0 | 3.14 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 3.19 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.12 Other | | 0.05933 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 49 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 : 43960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43960 -389.38898 -389.38898 292.09615 332.75452 76.049614 467.4843 -389.38898 0 44000 -389.39043 -389.39043 3.7104858 -16.415222 16.85897 10.68771 -389.39043 0 44100 -389.3906 -389.3906 0.26101667 -0.27874044 0.26764342 0.79414704 -389.3906 0 44200 -389.3906 -389.3906 -0.25597443 -0.402237 -0.097675316 -0.26801096 -389.3906 0 44300 -389.3906 -389.3906 -0.26255423 -0.10353336 -0.29127065 -0.39285867 -389.3906 0 44400 -389.3906 -389.3906 0.017765126 0.020890818 -0.014424007 0.046828568 -389.3906 0 44500 -389.3906 -389.3906 0.045969466 0.051501494 0.065054873 0.021352031 -389.3906 0 44577 -389.3906 -389.3906 0.014169577 0.026976578 0.024934525 -0.0094023712 -389.3906 0 Loop time of 0.490801 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 = -389.388982627 -389.390597297 -389.390597297 Force two-norm initial, final = 0.702497 5.06098e-05 Force max component initial, final = 0.562697 3.24748e-05 Final line search alpha, max atom move = 1 3.24748e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40287 | 0.40287 | 0.40287 | 0.0 | 82.08 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 5.08 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 3.27 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.13 Other | | 0.0462 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 44577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44577 -389.36442 -389.36442 253.09157 220.1344 42.373758 496.76656 -389.36442 0 44600 -389.36564 -389.36564 85.535579 43.200388 79.766005 133.64034 -389.36564 0 44700 -389.36595 -389.36595 -0.19808604 -0.11575289 -0.099152735 -0.37935249 -389.36595 0 44800 -389.36595 -389.36595 0.042193423 0.057109029 0.040067793 0.029403447 -389.36595 0 44900 -389.36595 -389.36595 -0.00053499849 -0.0047693362 -0.002114872 0.0052792127 -389.36595 0 45000 -389.36595 -389.36595 -6.2661408e-06 -6.9292879e-06 -5.5478144e-06 -6.3213201e-06 -389.36595 0 45100 -389.36595 -389.36595 -1.0762206e-08 -1.7382748e-08 -1.995043e-08 5.0465585e-09 -389.36595 0 45126 -389.36595 -389.36595 1.6567853e-09 1.0965753e-09 2.8233865e-10 3.5914419e-09 -389.36595 0 Loop time of 0.456477 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364421064 -389.365953322 -389.365953322 Force two-norm initial, final = 0.660339 1.01895e-11 Force max component initial, final = 0.598174 4.32383e-12 Final line search alpha, max atom move = 1 4.32383e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36363 | 0.36363 | 0.36363 | 0.0 | 79.66 Neigh | 0.033163 | 0.033163 | 0.033163 | 0.0 | 7.26 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 3.43 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.04335 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 72 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 : 45126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45126 -389.34754 -389.34754 164.70556 53.699819 7.1417747 433.27509 -389.34754 0 45200 -389.34837 -389.34837 22.680123 20.571876 26.73017 20.738325 -389.34837 0 45300 -389.34857 -389.34857 4.1165747 5.260076 -1.5670553 8.6567033 -389.34857 0 45400 -389.34857 -389.34857 1.4213812 1.4245186 1.3712548 1.4683701 -389.34857 0 45500 -389.34857 -389.34857 -1.9286312 -1.5326122 -2.3016956 -1.9515859 -389.34857 0 45600 -389.34857 -389.34857 0.016452716 0.021180383 0.047249093 -0.019071327 -389.34857 0 45654 -389.34857 -389.34857 6.5314332e-05 -0.00035518958 -0.00029477522 0.0008459078 -389.34857 0 Loop time of 0.477198 on 1 procs for 528 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 = -389.347544234 -389.348570013 -389.348570013 Force two-norm initial, final = 0.528346 5.41055e-06 Force max component initial, final = 0.521899 1.07715e-06 Final line search alpha, max atom move = 1 1.07715e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3572 | 0.3572 | 0.3572 | 0.0 | 74.85 Neigh | 0.060018 | 0.060018 | 0.060018 | 0.0 | 12.58 Comm | 0.017646 | 0.017646 | 0.017646 | 0.0 | 3.70 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.11 Other | | 0.04167 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45654 -389.33615 -389.33615 71.109997 -119.65743 -30.011026 362.99845 -389.33615 0 45700 -389.33685 -389.33685 13.920794 14.764286 18.251204 8.7468935 -389.33685 0 45800 -389.33689 -389.33689 -1.8255756 -1.6012065 -2.0431849 -1.8323353 -389.33689 0 45900 -389.33689 -389.33689 -0.16081857 0.056362126 -0.11126374 -0.4275541 -389.33689 0 46000 -389.33689 -389.33689 -0.30669993 -0.30512338 -0.38835485 -0.22662155 -389.33689 0 46100 -389.33689 -389.33689 -0.089162315 -0.077075797 -0.10127817 -0.089132979 -389.33689 0 46200 -389.33689 -389.33689 -0.00031821719 -0.00014699728 -0.00072519138 -8.2462912e-05 -389.33689 0 46300 -389.33689 -389.33689 -0.00010546023 -0.0001249896 -9.2192115e-05 -9.9198985e-05 -389.33689 0 46400 -389.33689 -389.33689 -1.2636468e-07 -1.6203331e-07 -1.3436892e-07 -8.2691797e-08 -389.33689 0 46500 -389.33689 -389.33689 -4.4292079e-10 -3.1449083e-08 -3.1770045e-08 6.1890365e-08 -389.33689 0 46555 -389.33689 -389.33689 5.407115e-09 -1.6346188e-09 1.4192638e-08 3.6633262e-09 -389.33689 0 Loop time of 0.715895 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336146711 -389.336890714 -389.336890714 Force two-norm initial, final = 0.463836 1.78354e-11 Force max component initial, final = 0.437347 1.7104e-11 Final line search alpha, max atom move = 1 1.7104e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59663 | 0.59663 | 0.59663 | 0.0 | 83.34 Neigh | 0.026232 | 0.026232 | 0.026232 | 0.0 | 3.66 Comm | 0.023708 | 0.023708 | 0.023708 | 0.0 | 3.31 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.12 Other | | 0.06826 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 46555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46555 -389.32911 -389.32911 -7.569356 -235.71834 -62.93163 275.9419 -389.32911 0 46600 -389.3296 -389.3296 -2.4656757 -2.0533696 -3.9711434 -1.3725141 -389.3296 0 46700 -389.32962 -389.32962 0.05640533 -0.068980457 0.28907605 -0.050879597 -389.32962 0 46800 -389.32962 -389.32962 -0.17267083 -0.16652244 -0.17646314 -0.1750269 -389.32962 0 46900 -389.32962 -389.32962 -0.0059070041 -0.0062077177 -0.007863659 -0.0036496357 -389.32962 0 47000 -389.32962 -389.32962 -4.864218e-05 -4.2558998e-05 -4.3337303e-05 -6.0030239e-05 -389.32962 0 47100 -389.32962 -389.32962 -2.2869786e-08 -2.1244709e-08 -1.916603e-08 -2.8198619e-08 -389.32962 0 47136 -389.32962 -389.32962 -4.5699838e-09 -5.0856169e-09 -4.1083769e-09 -4.5159576e-09 -389.32962 0 Loop time of 0.468814 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329111941 -389.329624826 -389.329624826 Force two-norm initial, final = 0.445783 1.65377e-11 Force max component initial, final = 0.332498 6.13038e-12 Final line search alpha, max atom move = 1 6.13038e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38533 | 0.38533 | 0.38533 | 0.0 | 82.19 Neigh | 0.022986 | 0.022986 | 0.022986 | 0.0 | 4.90 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 3.41 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.11 Other | | 0.04386 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 47136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47136 -389.3278 -389.3278 -42.130918 -212.88287 -73.471368 159.96149 -389.3278 0 47200 -389.32808 -389.32808 -3.4703191 -2.5053492 -2.8918232 -5.0137849 -389.32808 0 47300 -389.32808 -389.32808 -1.1737975 -0.95052993 -1.5169155 -1.0539471 -389.32808 0 47400 -389.32808 -389.32808 -0.49525259 -0.36062698 -0.76842152 -0.35670926 -389.32808 0 47500 -389.32808 -389.32808 0.0018704761 -0.0087031815 0.0036615057 0.010653104 -389.32808 0 47600 -389.32808 -389.32808 -0.0023763083 -0.0021148341 -0.0024874972 -0.0025265935 -389.32808 0 47700 -389.32808 -389.32808 -2.8577265e-06 4.8420329e-05 5.7057491e-05 -0.000114051 -389.32808 0 47800 -389.32808 -389.32808 2.0787529e-06 1.9116537e-06 2.643646e-06 1.680959e-06 -389.32808 0 47900 -389.32808 -389.32808 -4.0093727e-08 -2.4366169e-07 3.3212045e-09 1.200593e-07 -389.32808 0 47981 -389.32808 -389.32808 -4.0262213e-08 -3.6191774e-08 -3.8121447e-08 -4.6473419e-08 -389.32808 0 Loop time of 0.626118 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32779791 -389.328079093 -389.328079093 Force two-norm initial, final = 0.336242 8.53194e-11 Force max component initial, final = 0.25652 5.59791e-11 Final line search alpha, max atom move = 1 5.59791e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53135 | 0.53135 | 0.53135 | 0.0 | 84.86 Neigh | 0.014214 | 0.014214 | 0.014214 | 0.0 | 2.27 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 3.28 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.12 Other | | 0.0591 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 29 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 : 47981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47981 -389.33353 -389.33353 -65.386202 -149.94809 -68.692894 22.482381 -389.33353 0 48000 -389.33382 -389.33382 3.1592453 1.5641463 4.472516 3.4410736 -389.33382 0 48100 -389.33383 -389.33383 -0.13247622 -0.15315408 -0.15717978 -0.087094782 -389.33383 0 48200 -389.33383 -389.33383 -0.00041769595 -0.0030932441 -0.0018861544 0.0037263107 -389.33383 0 48300 -389.33383 -389.33383 1.060007e-05 -4.0226372e-06 -9.1702256e-06 4.4993072e-05 -389.33383 0 48385 -389.33383 -389.33383 -1.5912947e-09 -2.7623357e-09 3.5086335e-09 -5.520182e-09 -389.33383 0 Loop time of 0.304645 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333526374 -389.333826148 -389.333826148 Force two-norm initial, final = 0.20984 3.91551e-11 Force max component initial, final = 0.180678 9.34155e-12 Final line search alpha, max atom move = 1 9.34155e-12 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25908 | 0.25908 | 0.25908 | 0.0 | 85.04 Neigh | 0.0064316 | 0.0064316 | 0.0064316 | 0.0 | 2.11 Comm | 0.0099092 | 0.0099092 | 0.0099092 | 0.0 | 3.25 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.12 Other | | 0.0288 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 48385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48385 -389.34564 -389.34564 -80.829162 -115.31215 -67.297969 -59.877373 -389.34564 0 48400 -389.34597 -389.34597 6.1990636 -3.9998705 -20.207056 42.804117 -389.34597 0 48500 -389.34601 -389.34601 11.184482 11.437644 10.83296 11.282843 -389.34601 0 48600 -389.34601 -389.34601 0.34515458 0.15394981 0.33267855 0.54883536 -389.34601 0 48700 -389.34601 -389.34601 0.045916857 -0.12221854 -0.2092225 0.46919162 -389.34601 0 48800 -389.34601 -389.34601 -0.00045857226 0.0021028364 -0.00020500485 -0.0032735483 -389.34601 0 48900 -389.34601 -389.34601 -9.9730307e-05 -0.0001002234 -0.00010360272 -9.5364806e-05 -389.34601 0 49000 -389.34601 -389.34601 -6.3300171e-07 1.1295264e-08 -1.9011874e-06 -9.1130164e-09 -389.34601 0 49100 -389.34601 -389.34601 -3.0454275e-09 -8.2543044e-09 7.6768931e-09 -8.5588712e-09 -389.34601 0 49200 -389.34601 -389.34601 6.4314066e-10 1.4572753e-09 5.7839629e-10 -1.0624957e-10 -389.34601 0 49223 -389.34601 -389.34601 -2.3620633e-10 -1.8745172e-10 -5.1068113e-09 4.585644e-09 -389.34601 0 Loop time of 0.671921 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 = -389.345636737 -389.346014721 -389.346014721 Force two-norm initial, final = 0.186803 8.31375e-12 Force max component initial, final = 0.138928 6.15147e-12 Final line search alpha, max atom move = 1 6.15147e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56066 | 0.56066 | 0.56066 | 0.0 | 83.44 Neigh | 0.023039 | 0.023039 | 0.023039 | 0.0 | 3.43 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 3.38 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.12 Other | | 0.06454 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 49223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49223 -389.35977 -389.35977 -89.688133 -108.8573 -61.081984 -99.125116 -389.35977 0 49300 -389.36012 -389.36012 3.0194964 1.2204635 2.3383961 5.4996296 -389.36012 0 49400 -389.36014 -389.36014 -0.38271633 0.52215711 -0.044887899 -1.6254182 -389.36014 0 49500 -389.36014 -389.36014 -0.19684234 -0.22524916 -0.17838413 -0.18689373 -389.36014 0 49600 -389.36014 -389.36014 -0.0080073575 -0.0050995068 0.025560762 -0.044483327 -389.36014 0 49676 -389.36014 -389.36014 -0.00029318362 -7.7268993e-05 -0.0016228694 0.00082058756 -389.36014 0 Loop time of 0.398103 on 1 procs for 453 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 = -389.359771368 -389.360140787 -389.360140787 Force two-norm initial, final = 0.199821 2.21502e-06 Force max component initial, final = 0.131129 1.95448e-06 Final line search alpha, max atom move = 1 1.95448e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29862 | 0.29862 | 0.29862 | 0.0 | 75.01 Neigh | 0.049556 | 0.049556 | 0.049556 | 0.0 | 12.45 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 3.71 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.13 Other | | 0.03457 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 117 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49676 -389.36851 -389.36851 -53.299809 -47.967507 -45.70733 -66.224592 -389.36851 0 49700 -389.36861 -389.36861 7.3923122 4.9491727 7.4862264 9.7415373 -389.36861 0 49800 -389.36864 -389.36864 1.4992447 1.176913 1.7009754 1.6198458 -389.36864 0 49900 -389.36864 -389.36864 -0.00032876623 -0.0071662497 0.035912997 -0.029733046 -389.36864 0 50000 -389.36864 -389.36864 0.0010431099 -0.0073256744 0.0056261487 0.0048288555 -389.36864 0 50100 -389.36864 -389.36864 3.7713719e-05 3.814077e-05 3.8878529e-05 3.6121859e-05 -389.36864 0 50200 -389.36864 -389.36864 4.6209267e-09 7.6286936e-09 -2.8854483e-09 9.1195348e-09 -389.36864 0 50213 -389.36864 -389.36864 -5.2871197e-08 -2.3697029e-08 -7.3866398e-08 -6.1050165e-08 -389.36864 0 Loop time of 0.416987 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368511831 -389.36863743 -389.36863743 Force two-norm initial, final = 0.116992 1.19279e-10 Force max component initial, final = 0.0797596 8.89536e-11 Final line search alpha, max atom move = 1 8.89536e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.348 | 0.348 | 0.348 | 0.0 | 83.46 Neigh | 0.013774 | 0.013774 | 0.013774 | 0.0 | 3.30 Comm | 0.013628 | 0.013628 | 0.013628 | 0.0 | 3.27 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.04093 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 50213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50213 -389.36625 -389.36625 16.001244 52.858864 -24.64908 19.793947 -389.36625 0 50300 -389.36626 -389.36626 0.17590484 0.31691495 0.23513619 -0.024336637 -389.36626 0 50400 -389.36626 -389.36626 0.00021895778 -2.9522035e-05 -0.024626062 0.025312457 -389.36626 0 50500 -389.36626 -389.36626 0.020349834 0.0095720083 0.015304529 0.036172964 -389.36626 0 50600 -389.36626 -389.36626 7.504768e-05 0.00036651119 -0.00038676061 0.00024539246 -389.36626 0 50700 -389.36626 -389.36626 -1.7298088e-06 -1.8970772e-06 3.4113071e-07 -3.6334798e-06 -389.36626 0 50800 -389.36626 -389.36626 -2.7560704e-08 -2.4772609e-08 -3.2811628e-08 -2.5097874e-08 -389.36626 0 50884 -389.36626 -389.36626 -9.7679719e-09 -9.633444e-09 1.942136e-09 -2.1612608e-08 -389.36626 0 Loop time of 0.484724 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366248348 -389.366262031 -389.366262031 Force two-norm initial, final = 0.0747188 2.88402e-11 Force max component initial, final = 0.0636553 2.60271e-11 Final line search alpha, max atom move = 1 2.60271e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42245 | 0.42245 | 0.42245 | 0.0 | 87.15 Neigh | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.15 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 3.01 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.14 Other | | 0.04621 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 50884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50884 -389.34991 -389.34991 82.250602 136.45573 0.69844573 109.59763 -389.34991 0 50900 -389.35019 -389.35019 0.98608575 6.2358909 5.8974909 -9.1751245 -389.35019 0 51000 -389.35026 -389.35026 0.022097151 0.07217862 -0.049952005 0.044064836 -389.35026 0 51100 -389.35026 -389.35026 0.023363881 0.033104768 0.058769184 -0.021782308 -389.35026 0 51200 -389.35026 -389.35026 -0.0070401678 -0.0072635898 -0.008133581 -0.0057233326 -389.35026 0 51300 -389.35026 -389.35026 -7.1196405e-07 -2.1889849e-06 -3.2243168e-06 3.2774095e-06 -389.35026 0 51400 -389.35026 -389.35026 -8.6075896e-09 -6.3997031e-08 1.2249047e-09 3.6949357e-08 -389.35026 0 51439 -389.35026 -389.35026 4.303183e-09 -2.0307326e-09 -9.1277307e-09 2.4068012e-08 -389.35026 0 Loop time of 0.439074 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349911192 -389.350263788 -389.350263788 Force two-norm initial, final = 0.216999 3.12607e-11 Force max component initial, final = 0.164332 2.89848e-11 Final line search alpha, max atom move = 1 2.89848e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36607 | 0.36607 | 0.36607 | 0.0 | 83.37 Neigh | 0.016331 | 0.016331 | 0.016331 | 0.0 | 3.72 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 3.19 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.12 Other | | 0.042 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 51439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51439 -389.31901 -389.31901 129.38083 189.13966 20.612355 178.39049 -389.31901 0 51500 -389.32003 -389.32003 -0.53637206 -5.8202737 -0.012257753 4.2234152 -389.32003 0 51600 -389.32005 -389.32005 0.37962611 0.37385388 0.3096218 0.45540267 -389.32005 0 51700 -389.32005 -389.32005 0.27272693 0.26526619 0.28298308 0.26993152 -389.32005 0 51800 -389.32005 -389.32005 0.0068126846 -0.013416967 0.0052260723 0.028628948 -389.32005 0 51900 -389.32005 -389.32005 1.3567536e-06 8.7297909e-06 2.8312559e-05 -3.2972089e-05 -389.32005 0 52000 -389.32005 -389.32005 -1.2217616e-07 -9.3954838e-08 -1.4286705e-07 -1.2970661e-07 -389.32005 0 52072 -389.32005 -389.32005 2.9020554e-08 2.7889625e-08 3.6907055e-08 2.2264983e-08 -389.32005 0 Loop time of 0.487245 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319014103 -389.320048177 -389.320048177 Force two-norm initial, final = 0.327593 6.81785e-11 Force max component initial, final = 0.227817 4.44703e-11 Final line search alpha, max atom move = 1 4.44703e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4101 | 0.4101 | 0.4101 | 0.0 | 84.17 Neigh | 0.015072 | 0.015072 | 0.015072 | 0.0 | 3.09 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 3.12 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.04612 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 39 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 : 52072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52072 -389.27364 -389.27364 158.78091 198.31916 36.085024 241.93855 -389.27364 0 52100 -389.27555 -389.27555 -12.302443 -9.5520834 -14.6523 -12.702946 -389.27555 0 52200 -389.27569 -389.27569 -0.07597999 0.26185391 -0.10206621 -0.38772768 -389.27569 0 52300 -389.27569 -389.27569 0.49419822 0.74610914 0.50079398 0.23569153 -389.27569 0 52400 -389.27569 -389.27569 0.076937083 0.017221856 0.020749643 0.19283975 -389.27569 0 52500 -389.27569 -389.27569 0.0036167963 0.0035442685 0.0035809148 0.0037252056 -389.27569 0 52600 -389.27569 -389.27569 6.544125e-05 -4.3052038e-05 -6.330752e-05 0.00030268331 -389.27569 0 52700 -389.27569 -389.27569 2.8252871e-08 5.0858227e-08 2.0672855e-08 1.3227529e-08 -389.27569 0 52795 -389.27569 -389.27569 1.1993278e-08 7.7275302e-09 2.1611108e-08 6.6411965e-09 -389.27569 0 Loop time of 0.5687 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.273637744 -389.275693712 -389.275693712 Force two-norm initial, final = 0.405942 3.12492e-11 Force max component initial, final = 0.291492 2.60461e-11 Final line search alpha, max atom move = 1 2.60461e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48241 | 0.48241 | 0.48241 | 0.0 | 84.83 Neigh | 0.01395 | 0.01395 | 0.01395 | 0.0 | 2.45 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 3.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.05402 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 52795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52795 -389.21324 -389.21324 144.56154 135.24402 46.238051 252.20256 -389.21324 0 52800 -389.21565 -389.21565 -36.495187 -33.723343 -32.818051 -42.944166 -389.21565 0 52900 -389.21626 -389.21626 -3.143271 -4.5676164 -3.3326589 -1.5295378 -389.21626 0 53000 -389.21628 -389.21628 -1.2188572 -0.95347652 -0.92809714 -1.7749978 -389.21628 0 53100 -389.21628 -389.21628 -1.5309898 -2.1760691 -2.4090883 -0.0078120625 -389.21628 0 53200 -389.21628 -389.21628 -0.0010450096 9.3383414e-05 -0.0087366212 0.0055082088 -389.21628 0 53300 -389.21628 -389.21628 0.0018559415 0.0015485694 0.001751342 0.0022679133 -389.21628 0 53400 -389.21628 -389.21628 0.00016451876 0.00018260274 0.00015348025 0.00015747329 -389.21628 0 53500 -389.21628 -389.21628 7.9305083e-08 1.3329253e-07 1.0985062e-08 9.3637653e-08 -389.21628 0 53600 -389.21628 -389.21628 -1.7469572e-12 -2.2851552e-09 -7.3143111e-10 3.0113455e-09 -389.21628 0 53700 -389.21628 -389.21628 -1.484196e-09 -3.9600382e-10 -2.3620933e-09 -1.6944909e-09 -389.21628 0 53703 -389.21628 -389.21628 -2.6653597e-09 -2.0704234e-09 -2.7638532e-09 -3.1618025e-09 -389.21628 0 Loop time of 0.720504 on 1 procs for 908 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 = -389.213240067 -389.216283399 -389.216283399 Force two-norm initial, final = 0.397759 6.17665e-12 Force max component initial, final = 0.303949 3.81055e-12 Final line search alpha, max atom move = 1 3.81055e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59641 | 0.59641 | 0.59641 | 0.0 | 82.78 Neigh | 0.033098 | 0.033098 | 0.033098 | 0.0 | 4.59 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 3.18 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.06698 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 53703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53703 -389.13857 -389.13857 113.36528 30.387792 70.483783 239.22427 -389.13857 0 53800 -389.14243 -389.14243 23.801354 25.566791 18.918921 26.918349 -389.14243 0 53900 -389.14245 -389.14245 0.36243011 0.62682485 0.43779793 0.022667559 -389.14245 0 54000 -389.14245 -389.14245 0.00014651512 0.0025290826 0.0034290088 -0.0055185461 -389.14245 0 54100 -389.14245 -389.14245 -0.00018661393 -0.0036355235 0.0021286191 0.00094706257 -389.14245 0 54200 -389.14245 -389.14245 -2.2293955e-08 6.9486127e-08 -9.2510863e-08 -4.385713e-08 -389.14245 0 54300 -389.14245 -389.14245 2.7788816e-09 8.4029394e-09 -1.330612e-10 6.6766542e-11 -389.14245 0 54390 -389.14245 -389.14245 3.0140986e-09 8.0796537e-09 -5.6669844e-09 6.6296265e-09 -389.14245 0 Loop time of 0.588451 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138571713 -389.142448236 -389.142448236 Force two-norm initial, final = 0.376332 1.96964e-11 Force max component initial, final = 0.288385 9.74414e-12 Final line search alpha, max atom move = 1 9.74414e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46128 | 0.46128 | 0.46128 | 0.0 | 78.39 Neigh | 0.053331 | 0.053331 | 0.053331 | 0.0 | 9.06 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 3.40 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.11 Other | | 0.05303 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 54390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54390 -389.0525 -389.0525 110.44353 -36.84155 98.502805 269.66934 -389.0525 0 54400 -389.05652 -389.05652 1.4026869 -5.2088105 -0.22250284 9.639374 -389.05652 0 54500 -389.05688 -389.05688 -0.14022144 -1.242586 -0.43645849 1.2583802 -389.05688 0 54600 -389.05688 -389.05688 -0.16927281 0.15787723 -0.26037953 -0.40531614 -389.05688 0 54700 -389.05689 -389.05689 -0.029604531 0.15759756 -0.057023363 -0.18938778 -389.05689 0 54800 -389.05689 -389.05689 -0.0085778414 -0.0087991213 -0.0086038501 -0.0083305528 -389.05689 0 54900 -389.05689 -389.05689 -4.3457841e-05 0.00045526433 -0.00037570998 -0.00020992788 -389.05689 0 55000 -389.05689 -389.05689 -3.220517e-05 -0.00014209423 -5.6336885e-05 0.0001018156 -389.05689 0 55100 -389.05689 -389.05689 8.8909574e-08 7.8849609e-08 7.9378565e-08 1.0850055e-07 -389.05689 0 55200 -389.05689 -389.05689 4.8305e-08 4.6868096e-08 5.0284928e-08 4.7761976e-08 -389.05689 0 55240 -389.05689 -389.05689 3.2267811e-09 2.1629385e-09 -4.0250698e-11 7.5576554e-09 -389.05689 0 Loop time of 0.647871 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052502891 -389.056885067 -389.056885067 Force two-norm initial, final = 0.423239 1.05219e-11 Force max component initial, final = 0.325159 9.11254e-12 Final line search alpha, max atom move = 1 9.11254e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54933 | 0.54933 | 0.54933 | 0.0 | 84.79 Neigh | 0.016055 | 0.016055 | 0.016055 | 0.0 | 2.48 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 3.10 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.12 Other | | 0.06145 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 39 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 : 55240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55240 -388.95937 -388.95937 170.98273 -2.8588831 130.50309 385.30397 -388.95937 0 55300 -388.96452 -388.96452 -33.020714 -28.246282 -53.916845 -16.899015 -388.96452 0 55400 -388.96457 -388.96457 0.55158411 -0.33464816 0.10305007 1.8863504 -388.96457 0 55500 -388.96458 -388.96458 -0.19843924 -0.41475708 0.35258621 -0.53314684 -388.96458 0 55600 -388.96458 -388.96458 0.070102211 0.073304331 0.068517761 0.06848454 -388.96458 0 55700 -388.96458 -388.96458 0.0055146542 0.006730548 -0.0098139654 0.01962738 -388.96458 0 55800 -388.96458 -388.96458 -8.8107531e-06 1.2461802e-05 -0.00010052594 6.163188e-05 -388.96458 0 55900 -388.96458 -388.96458 -0.00010974498 -9.8474737e-05 -0.00011830981 -0.0001124504 -388.96458 0 56000 -388.96458 -388.96458 -1.7224794e-09 8.5376765e-08 3.6521669e-07 -4.557609e-07 -388.96458 0 56100 -388.96458 -388.96458 2.9032284e-09 1.0651872e-09 -3.2575661e-09 1.0902064e-08 -388.96458 0 56140 -388.96458 -388.96458 -4.0156048e-09 8.4725142e-09 -4.2189256e-09 -1.6300403e-08 -388.96458 0 Loop time of 0.716139 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959374701 -388.964575553 -388.964575553 Force two-norm initial, final = 0.550049 2.59067e-11 Force max component initial, final = 0.464697 1.96585e-11 Final line search alpha, max atom move = 1 1.96585e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5958 | 0.5958 | 0.5958 | 0.0 | 83.20 Neigh | 0.029503 | 0.029503 | 0.029503 | 0.0 | 4.12 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 3.18 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.06702 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 56140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56140 -388.86743 -388.86743 240.98034 66.150538 152.02114 504.76933 -388.86743 0 56200 -388.87334 -388.87334 10.726919 -4.9634659 16.331786 20.812437 -388.87334 0 56300 -388.8735 -388.8735 -8.418442 -9.1456445 -8.8582321 -7.2514494 -388.8735 0 56400 -388.87351 -388.87351 7.138375 5.9624475 5.795919 9.6567586 -388.87351 0 56500 -388.87352 -388.87352 -0.22774364 -0.31348572 -0.17047578 -0.19926942 -388.87352 0 56600 -388.87352 -388.87352 0.01357391 0.013015058 0.024634339 0.0030723348 -388.87352 0 56700 -388.87352 -388.87352 0.021375604 0.0080987013 0.0072688737 0.048759236 -388.87352 0 56797 -388.87352 -388.87352 -0.00050219088 -0.00048731293 -0.00067291503 -0.00034634468 -388.87352 0 Loop time of 0.563688 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867430385 -388.873517733 -388.873517733 Force two-norm initial, final = 0.688176 1.87783e-06 Force max component initial, final = 0.609003 8.12169e-07 Final line search alpha, max atom move = 1 8.12169e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43921 | 0.43921 | 0.43921 | 0.0 | 77.92 Neigh | 0.053789 | 0.053789 | 0.053789 | 0.0 | 9.54 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 3.40 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.12 Other | | 0.05071 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 56797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56797 -388.78367 -388.78367 244.55865 82.686631 139.43719 511.55214 -388.78367 0 56800 -388.78583 -388.78583 980.2234 871.95632 846.46078 1222.2531 -388.78583 0 56900 -388.78943 -388.78943 1.9590997 1.7017306 2.4126182 1.7629503 -388.78943 0 57000 -388.78944 -388.78944 0.39756265 0.50567377 0.34841757 0.3385966 -388.78944 0 57100 -388.78944 -388.78944 -0.0586372 -0.06282244 -0.055949606 -0.057139554 -388.78944 0 57200 -388.78944 -388.78944 0.012839276 -0.12639786 0.11567585 0.049239837 -388.78944 0 57300 -388.78944 -388.78944 0.00069375226 0.0078953491 -0.0091048007 0.0032907084 -388.78944 0 57400 -388.78944 -388.78944 -0.00021754998 -0.00059803232 3.1227548e-05 -8.5845162e-05 -388.78944 0 57500 -388.78944 -388.78944 0.00026653872 0.00033927579 0.00023461514 0.00022572521 -388.78944 0 57600 -388.78944 -388.78944 3.2235845e-07 4.2000443e-07 5.6150028e-07 -1.4429366e-08 -388.78944 0 57700 -388.78944 -388.78944 -2.0843676e-09 -4.3803025e-09 -2.1666582e-09 2.9385778e-10 -388.78944 0 57704 -388.78944 -388.78944 -2.2782112e-09 -2.3359347e-09 -3.4809059e-09 -1.0177931e-09 -388.78944 0 Loop time of 0.714997 on 1 procs for 907 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783670246 -388.789436359 -388.789436359 Force two-norm initial, final = 0.68871 7.27233e-12 Force max component initial, final = 0.617504 4.20381e-12 Final line search alpha, max atom move = 1 4.20381e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59474 | 0.59474 | 0.59474 | 0.0 | 83.18 Neigh | 0.028834 | 0.028834 | 0.028834 | 0.0 | 4.03 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 3.21 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.12 Other | | 0.06743 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 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 : 57704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57704 -388.70967 -388.70967 211.91685 60.691596 107.88053 467.17842 -388.70967 0 57800 -388.71518 -388.71518 -8.721179 -10.91542 -7.1152532 -8.1328642 -388.71518 0 57900 -388.71519 -388.71519 -0.654022 -1.4213781 -1.6733927 1.1327049 -388.71519 0 58000 -388.71519 -388.71519 -0.28101846 0.98270614 -0.96065304 -0.86510848 -388.71519 0 58100 -388.71519 -388.71519 -0.35002286 0.18412721 -0.86559825 -0.36859753 -388.71519 0 58200 -388.71519 -388.71519 -0.015433956 -0.043544562 0.07583014 -0.078587445 -388.71519 0 58300 -388.71519 -388.71519 -0.0027540394 0.0014495881 -0.013049392 0.0033376852 -388.71519 0 58400 -388.71519 -388.71519 -0.00074992237 -0.0014712758 0.0007711273 -0.0015496186 -388.71519 0 58500 -388.71519 -388.71519 1.7755484e-08 -1.3470753e-07 1.429164e-07 4.5057577e-08 -388.71519 0 58600 -388.71519 -388.71519 -5.5468591e-09 -7.8047665e-09 -8.5013742e-09 -3.3443667e-10 -388.71519 0 58679 -388.71519 -388.71519 2.2271145e-09 1.0577106e-09 3.7532152e-09 1.8704176e-09 -388.71519 0 Loop time of 0.757777 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.709674846 -388.71519352 -388.71519352 Force two-norm initial, final = 0.622781 7.98006e-12 Force max component initial, final = 0.564241 4.53543e-12 Final line search alpha, max atom move = 1 4.53543e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63676 | 0.63676 | 0.63676 | 0.0 | 84.03 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 3.17 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 3.15 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.12 Other | | 0.07205 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 58679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58679 -388.64954 -388.64954 242.72999 138.39885 98.239531 491.55159 -388.64954 0 58700 -388.65591 -388.65591 3.3262507 3.0142774 10.611365 -3.6468903 -388.65591 0 58800 -388.657 -388.657 -2.9910161 -1.1683707 -4.6485292 -3.1561482 -388.657 0 58900 -388.65701 -388.65701 -5.2419616 -0.77630051 -5.8558228 -9.0937615 -388.65701 0 59000 -388.65704 -388.65704 -2.7604425 -2.283543 -3.1899643 -2.80782 -388.65704 0 59100 -388.65704 -388.65704 -0.0018349411 -0.00053177383 -0.00010086381 -0.0048721856 -388.65704 0 59200 -388.65704 -388.65704 -3.343653e-06 -9.587492e-05 2.154918e-05 6.4294782e-05 -388.65704 0 59300 -388.65704 -388.65704 -7.3857866e-07 5.5148374e-07 -3.9964241e-06 1.2292044e-06 -388.65704 0 59400 -388.65704 -388.65704 -4.717958e-09 -6.7495372e-09 -3.7806899e-09 -3.6236469e-09 -388.65704 0 59436 -388.65704 -388.65704 2.4827798e-09 2.7738474e-09 4.7505092e-09 -7.6017234e-11 -388.65704 0 Loop time of 0.609684 on 1 procs for 757 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649540569 -388.657041688 -388.657041688 Force two-norm initial, final = 0.664296 9.39048e-12 Force max component initial, final = 0.594004 5.74624e-12 Final line search alpha, max atom move = 1 5.74624e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49511 | 0.49511 | 0.49511 | 0.0 | 81.21 Neigh | 0.037596 | 0.037596 | 0.037596 | 0.0 | 6.17 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 3.28 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.12 Other | | 0.0561 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 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 : 59436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59436 -388.61503 -388.61503 300.48448 292.73036 131.24518 477.4779 -388.61503 0 59500 -388.6236 -388.6236 -2.2642969 -2.8463738 -3.0071641 -0.93935272 -388.6236 0 59600 -388.62381 -388.62381 -9.1663424 -10.321487 -7.7212682 -9.4562724 -388.62381 0 59700 -388.62382 -388.62382 -0.23567272 -0.15573028 -0.21004828 -0.3412396 -388.62382 0 59800 -388.62382 -388.62382 -0.036356241 -0.16278174 0.012587514 0.041125506 -388.62382 0 59900 -388.62382 -388.62382 0.0007415532 0.00094889251 0.00076205548 0.00051371162 -388.62382 0 60000 -388.62382 -388.62382 -1.9390646e-05 -2.5844393e-05 -1.3802779e-05 -1.8524767e-05 -388.62382 0 60100 -388.62382 -388.62382 6.7404987e-07 2.2182897e-06 6.2568376e-07 -8.2182379e-07 -388.62382 0 60200 -388.62382 -388.62382 -2.4082402e-09 1.8938157e-08 -6.3583343e-09 -1.9804544e-08 -388.62382 0 60258 -388.62382 -388.62382 -3.3383656e-09 3.3881874e-10 -5.9425688e-10 -9.7596587e-09 -388.62382 0 Loop time of 0.625277 on 1 procs for 822 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 = -388.615025586 -388.623816859 -388.623816859 Force two-norm initial, final = 0.722547 1.28485e-11 Force max component initial, final = 0.577494 1.18044e-11 Final line search alpha, max atom move = 1 1.18044e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5106 | 0.5106 | 0.5106 | 0.0 | 81.66 Neigh | 0.036878 | 0.036878 | 0.036878 | 0.0 | 5.90 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 3.25 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.05655 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15395 ave 15395 max 15395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15395 Ave neighs/atom = 132.716 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 : 60258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60258 -388.6055 -388.6055 296.68607 365.5589 142.32646 382.17286 -388.6055 0 60300 -388.61004 -388.61004 -6.7763364 -17.098489 5.3049306 -8.5354509 -388.61004 0 60400 -388.61108 -388.61108 0.45661737 0.41666329 0.6296832 0.32350562 -388.61108 0 60500 -388.61108 -388.61108 1.3386339 1.243116 1.6783903 1.0943953 -388.61108 0 60600 -388.61108 -388.61108 0.65612598 0.21585159 0.61317297 1.1393534 -388.61108 0 60700 -388.61108 -388.61108 -0.01474731 -0.14271836 -0.01510454 0.11358097 -388.61108 0 60800 -388.61108 -388.61108 -0.019162774 -0.026327098 -0.020647159 -0.010514066 -388.61108 0 60900 -388.61108 -388.61108 9.3807363e-05 7.6131468e-05 9.3176282e-05 0.00011211434 -388.61108 0 61000 -388.61108 -388.61108 1.3525411e-06 1.3379313e-06 2.0213563e-06 6.9833564e-07 -388.61108 0 61100 -388.61108 -388.61108 3.6432557e-08 2.0991691e-07 -1.8479252e-07 8.4173279e-08 -388.61108 0 61200 -388.61108 -388.61108 1.8855198e-10 1.4500046e-09 1.1437448e-09 -2.0280934e-09 -388.61108 0 61244 -388.61108 -388.61108 1.7030564e-09 4.2666185e-10 1.2163729e-09 3.4661345e-09 -388.61108 0 Loop time of 0.699667 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605501856 -388.61108476 -388.61108476 Force two-norm initial, final = 0.677947 4.61953e-12 Force max component initial, final = 0.462768 4.19743e-12 Final line search alpha, max atom move = 1 4.19743e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58698 | 0.58698 | 0.58698 | 0.0 | 83.89 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 3.65 Comm | 0.022147 | 0.022147 | 0.022147 | 0.0 | 3.17 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.12 Other | | 0.06397 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 69 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 : 61244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61244 -388.60642 -388.60642 215.16692 304.71412 102.83905 237.94759 -388.60642 0 61300 -388.60826 -388.60826 44.375244 44.768322 9.7768334 78.580578 -388.60826 0 61400 -388.60843 -388.60843 -0.0038799988 -0.23669036 0.16067878 0.064371585 -388.60843 0 61500 -388.60843 -388.60843 0.24236873 0.61124837 -0.04716674 0.16302455 -388.60843 0 61600 -388.60843 -388.60843 0.00112455 0.0036456067 -0.00066654542 0.00039458859 -388.60843 0 61700 -388.60843 -388.60843 0.002853376 0.0039771497 0.0021816573 0.0024013211 -388.60843 0 61800 -388.60843 -388.60843 1.9448467e-06 1.8817267e-05 -4.461497e-06 -8.5212296e-06 -388.60843 0 61900 -388.60843 -388.60843 3.2176433e-08 4.9343834e-09 5.3055572e-08 3.8539343e-08 -388.60843 0 62000 -388.60843 -388.60843 -7.7874073e-09 -1.0830804e-08 -1.2261237e-08 -2.701812e-10 -388.60843 0 62100 -388.60843 -388.60843 1.3579299e-09 4.3487758e-09 2.8832903e-09 -3.1582765e-09 -388.60843 0 62200 -388.60843 -388.60843 -2.0477686e-09 -7.6287162e-10 -2.6510511e-09 -2.7293832e-09 -388.60843 0 62300 -388.60843 -388.60843 -1.4437993e-09 -9.5508392e-11 -7.0827251e-10 -3.527617e-09 -388.60843 0 62325 -388.60843 -388.60843 -5.9101758e-09 -3.2499867e-09 -5.0098583e-09 -9.4706823e-09 -388.60843 0 Loop time of 0.773729 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606423846 -388.608430546 -388.608430546 Force two-norm initial, final = 0.491481 1.36308e-11 Force max component initial, final = 0.369378 1.14815e-11 Final line search alpha, max atom move = 1 1.14815e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65704 | 0.65704 | 0.65704 | 0.0 | 84.92 Neigh | 0.019322 | 0.019322 | 0.019322 | 0.0 | 2.50 Comm | 0.024206 | 0.024206 | 0.024206 | 0.0 | 3.13 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.03 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.12 Other | | 0.07195 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 62325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62325 -388.60743 -388.60743 112.48817 178.6616 48.968488 109.83442 -388.60743 0 62400 -388.60783 -388.60783 -5.594126 -3.6458929 -2.2023865 -10.934099 -388.60783 0 62500 -388.60786 -388.60786 -2.3266076 -2.117657 -2.3782872 -2.4838785 -388.60786 0 62600 -388.60786 -388.60786 0.014904256 -0.010940829 0.049056366 0.0065972299 -388.60786 0 62700 -388.60786 -388.60786 0.045673101 0.044088017 0.050712798 0.042218487 -388.60786 0 62800 -388.60786 -388.60786 0.00012058045 -0.00016363388 0.00021476272 0.0003106125 -388.60786 0 62839 -388.60786 -388.60786 -4.3239127e-05 -9.3988024e-05 0.00016563092 -0.00020136027 -388.60786 0 Loop time of 0.379804 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607426004 -388.60786264 -388.60786264 Force two-norm initial, final = 0.263548 3.37936e-07 Force max component initial, final = 0.216726 2.44278e-07 Final line search alpha, max atom move = 1 2.44278e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31138 | 0.31138 | 0.31138 | 0.0 | 81.99 Neigh | 0.021429 | 0.021429 | 0.021429 | 0.0 | 5.64 Comm | 0.012406 | 0.012406 | 0.012406 | 0.0 | 3.27 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.12 Other | | 0.03405 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 58 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 : 62839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62839 -388.60781 -388.60781 9.5076968 21.922214 -2.8812877 9.4821637 -388.60781 0 62900 -388.60782 -388.60782 -0.063305216 -0.020682133 -0.17554272 0.0063092019 -388.60782 0 63000 -388.60782 -388.60782 -0.012920234 -0.014917973 -0.013578505 -0.010264224 -388.60782 0 63100 -388.60782 -388.60782 9.1410057e-05 0.00010426811 0.00011420806 5.5754006e-05 -388.60782 0 63200 -388.60782 -388.60782 -3.8068691e-06 -6.3843031e-06 -1.2577571e-06 -3.7785472e-06 -388.60782 0 63300 -388.60782 -388.60782 4.7864111e-08 4.3345614e-08 5.8022473e-08 4.2224245e-08 -388.60782 0 63387 -388.60782 -388.60782 2.6630255e-09 3.977019e-09 2.1442104e-09 1.8678472e-09 -388.60782 0 Loop time of 0.388558 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607814952 -388.607818334 -388.607818334 Force two-norm initial, final = 0.0293269 1.351e-11 Force max component initial, final = 0.0266021 4.82606e-12 Final line search alpha, max atom move = 1 4.82606e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33667 | 0.33667 | 0.33667 | 0.0 | 86.64 Neigh | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.18 Comm | 0.012644 | 0.012644 | 0.012644 | 0.0 | 3.25 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.038 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 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 : 63387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63387 -388.60797 -388.60797 -100.9777 -148.20103 -56.978858 -97.753195 -388.60797 0 63400 -388.60816 -388.60816 -19.303701 -7.0998882 -29.307058 -21.504158 -388.60816 0 63500 -388.6083 -388.6083 0.021867563 -0.017019382 -0.125078 0.20770007 -388.6083 0 63600 -388.6083 -388.6083 -0.0041692967 -0.068339638 -0.0084476527 0.064279401 -388.6083 0 63700 -388.6083 -388.6083 -0.0030736684 0.0046000317 -0.018223262 0.0044022249 -388.6083 0 63800 -388.6083 -388.6083 -0.0036169561 -0.0042122849 -0.0027300708 -0.0039085127 -388.6083 0 63900 -388.6083 -388.6083 -1.5280826e-06 -1.0398529e-06 -1.0431529e-06 -2.5012421e-06 -388.6083 0 63996 -388.6083 -388.6083 7.1662621e-09 9.1889148e-09 1.0618627e-08 1.6912447e-09 -388.6083 0 Loop time of 0.449068 on 1 procs for 609 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 = -388.607967952 -388.608303455 -388.608303455 Force two-norm initial, final = 0.228245 3.07209e-11 Force max component initial, final = 0.179844 1.28814e-11 Final line search alpha, max atom move = 1 1.28814e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37919 | 0.37919 | 0.37919 | 0.0 | 84.44 Neigh | 0.011075 | 0.011075 | 0.011075 | 0.0 | 2.47 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 3.33 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04315 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15389 Ave neighs/atom = 132.664 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 : 63996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63996 -388.60884 -388.60884 -183.62952 -258.6308 -108.43833 -183.81944 -388.60884 0 64000 -388.60929 -388.60929 7.975541 -41.633916 60.483365 5.0771739 -388.60929 0 64100 -388.61014 -388.61014 5.8504083 1.2793861 9.9727383 6.2991005 -388.61014 0 64200 -388.61015 -388.61015 -0.19751272 0.27675533 -0.59176266 -0.27753084 -388.61015 0 64300 -388.61015 -388.61015 -0.063335591 0.057947069 -0.1948811 -0.053072739 -388.61015 0 64400 -388.61015 -388.61015 -0.006372935 -0.022528778 0.028247568 -0.024837595 -388.61015 0 64500 -388.61015 -388.61015 0.00085227732 -0.013068047 -0.0012313878 0.016856267 -388.61015 0 64600 -388.61015 -388.61015 -0.0033425969 -0.0036642793 -0.0063226853 -4.0826091e-05 -388.61015 0 64700 -388.61015 -388.61015 -7.1731371e-08 2.9094335e-05 -1.0465499e-05 -1.884403e-05 -388.61015 0 64800 -388.61015 -388.61015 6.1181528e-09 2.4968159e-09 5.6826255e-08 -4.0968613e-08 -388.61015 0 64900 -388.61015 -388.61015 3.6684663e-08 7.4406541e-09 5.6182396e-08 4.6430941e-08 -388.61015 0 64985 -388.61015 -388.61015 -1.6965375e-09 -1.9925827e-09 -1.0673572e-09 -2.0296726e-09 -388.61015 0 Loop time of 0.716175 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608838835 -388.610149951 -388.610149951 Force two-norm initial, final = 0.411306 5.15097e-12 Force max component initial, final = 0.313757 2.46202e-12 Final line search alpha, max atom move = 1 2.46202e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59884 | 0.59884 | 0.59884 | 0.0 | 83.62 Neigh | 0.02468 | 0.02468 | 0.02468 | 0.0 | 3.45 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 3.39 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.12 Other | | 0.06731 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 64985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64985 -388.61492 -388.61492 -250.87688 -308.47246 -166.08423 -278.07395 -388.61492 0 65000 -388.61727 -388.61727 -34.056158 -124.26474 -90.497413 112.59368 -388.61727 0 65100 -388.61844 -388.61844 -4.4693641 -5.952596 -4.5046966 -2.9507996 -388.61844 0 65200 -388.61845 -388.61845 0.71621999 4.2233158 -0.96048981 -1.114166 -388.61845 0 65300 -388.61845 -388.61845 0.22939072 0.3785345 1.4244039 -1.1147662 -388.61845 0 65400 -388.61845 -388.61845 0.13881739 0.00017273201 0.46799398 -0.051714527 -388.61845 0 65500 -388.61845 -388.61845 0.0074670918 0.0029069108 0.022562945 -0.0030685801 -388.61845 0 65600 -388.61845 -388.61845 0.001246762 0.0046095787 0.00079010821 -0.001659401 -388.61845 0 65700 -388.61845 -388.61845 3.302914e-07 0.000129715 -2.8163962e-05 -0.00010056017 -388.61845 0 65800 -388.61845 -388.61845 -5.7204644e-08 -3.5117934e-07 2.2239303e-07 -4.2827623e-08 -388.61845 0 65821 -388.61845 -388.61845 3.344993e-09 6.377103e-09 3.4808869e-09 1.769892e-10 -388.61845 0 Loop time of 0.632717 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61491962 -388.618454037 -388.618454037 Force two-norm initial, final = 0.552385 4.70002e-11 Force max component initial, final = 0.374004 9.78632e-12 Final line search alpha, max atom move = 1 9.78632e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51521 | 0.51521 | 0.51521 | 0.0 | 81.43 Neigh | 0.036617 | 0.036617 | 0.036617 | 0.0 | 5.79 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 3.44 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.05822 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 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 : 65821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65821 -388.63476 -388.63476 -264.78498 -259.16635 -195.56862 -339.61996 -388.63476 0 65900 -388.64058 -388.64058 6.3522793 35.290297 39.93556 -56.16902 -388.64058 0 66000 -388.64122 -388.64122 3.3317325 3.6282392 4.1257985 2.2411597 -388.64122 0 66100 -388.64123 -388.64123 0.083507819 1.5987862 -0.31182845 -1.0364343 -388.64123 0 66200 -388.64123 -388.64123 -1.3227062 0.37674742 -0.61551843 -3.7293476 -388.64123 0 66300 -388.64123 -388.64123 0.011736767 0.0086796259 0.02213884 0.0043918366 -388.64123 0 66400 -388.64123 -388.64123 0.019744966 0.01184198 0.024535883 0.022857035 -388.64123 0 66500 -388.64123 -388.64123 0.014014115 0.015819821 0.021695975 0.0045265482 -388.64123 0 66600 -388.64123 -388.64123 -7.698362e-06 0.00017183205 -0.00010504717 -8.9879971e-05 -388.64123 0 66700 -388.64123 -388.64123 -1.7855688e-08 5.7199098e-09 -4.2861336e-07 3.6932639e-07 -388.64123 0 66800 -388.64123 -388.64123 -2.7911481e-09 -5.1256681e-09 -3.7312714e-09 4.8349514e-10 -388.64123 0 66835 -388.64123 -388.64123 -1.6579769e-09 -2.2644438e-09 -1.5633308e-09 -1.1461562e-09 -388.64123 0 Loop time of 0.835424 on 1 procs for 1014 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6347624 -388.641228336 -388.641228336 Force two-norm initial, final = 0.588425 5.78532e-12 Force max component initial, final = 0.411403 2.74024e-12 Final line search alpha, max atom move = 1 2.74024e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65451 | 0.65451 | 0.65451 | 0.0 | 78.35 Neigh | 0.073949 | 0.073949 | 0.073949 | 0.0 | 8.85 Comm | 0.029858 | 0.029858 | 0.029858 | 0.0 | 3.57 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.12 Other | | 0.0759 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 187 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 : 66835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66835 -388.67802 -388.67802 -290.87254 -184.53903 -190.70391 -497.37466 -388.67802 0 66900 -388.69025 -388.69025 -24.769303 -133.55317 1.4306938 57.814571 -388.69025 0 67000 -388.69088 -388.69088 -5.1877137 -2.2494159 -16.665077 3.3513519 -388.69088 0 67100 -388.69091 -388.69091 1.8972358 6.7959641 1.9375238 -3.0417806 -388.69091 0 67200 -388.69091 -388.69091 1.2964228 1.264094 1.3008323 1.3243421 -388.69091 0 67300 -388.69091 -388.69091 0.65286987 0.74154979 0.58548682 0.63157299 -388.69091 0 67400 -388.69091 -388.69091 1.5371315 1.4461924 1.6116913 1.5535109 -388.69091 0 67500 -388.69091 -388.69091 0.76783169 0.75097497 0.9229489 0.6295712 -388.69091 0 67600 -388.69092 -388.69092 0.037127018 0.11476102 0.30890539 -0.31228536 -388.69092 0 67700 -388.69092 -388.69092 -0.19880267 -0.20598644 -0.1964101 -0.19401146 -388.69092 0 67800 -388.69092 -388.69092 0.00086295506 0.012506074 0.0023080953 -0.012225304 -388.69092 0 67900 -388.69092 -388.69092 -0.0039447418 -0.032894978 -0.053159955 0.074220708 -388.69092 0 68000 -388.69092 -388.69092 -5.9849285e-05 -6.1451659e-05 -6.136566e-05 -5.6730535e-05 -388.69092 0 68100 -388.69092 -388.69092 -3.5962631e-08 -1.8698103e-08 -8.7140215e-08 -2.0495761e-09 -388.69092 0 68200 -388.69092 -388.69092 -5.897288e-09 -7.1986083e-09 -5.1295941e-09 -5.3636617e-09 -388.69092 0 68244 -388.69092 -388.69092 -2.1756161e-09 -2.1407771e-09 -2.1950256e-09 -2.1910458e-09 -388.69092 0 Loop time of 1.16721 on 1 procs for 1409 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 = -388.678019179 -388.690915356 -388.690915356 Force two-norm initial, final = 0.711171 5.28013e-12 Force max component initial, final = 0.601826 2.65193e-12 Final line search alpha, max atom move = 1 2.65193e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90777 | 0.90777 | 0.90777 | 0.0 | 77.77 Neigh | 0.11185 | 0.11185 | 0.11185 | 0.0 | 9.58 Comm | 0.04175 | 0.04175 | 0.04175 | 0.0 | 3.58 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.11 Other | | 0.1043 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 287 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 : 68244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68244 -388.75761 -388.75761 -283.2247 -96.364697 -152.16931 -601.14008 -388.75761 0 68300 -388.76694 -388.76694 35.593116 45.329162 44.496635 16.953551 -388.76694 0 68400 -388.7675 -388.7675 2.1032077 3.1337572 2.8278297 0.34803611 -388.7675 0 68500 -388.76755 -388.76755 -0.90159003 -1.0984445 -0.75701339 -0.8493122 -388.76755 0 68600 -388.76755 -388.76755 -0.0075724656 0.022043001 0.063689614 -0.10845001 -388.76755 0 68700 -388.76755 -388.76755 -0.00054260385 7.5901404e-05 -0.00071979117 -0.00098392178 -388.76755 0 68800 -388.76755 -388.76755 3.0983614e-05 3.2960644e-05 3.0927246e-05 2.9062951e-05 -388.76755 0 68900 -388.76755 -388.76755 -1.7207066e-07 -5.8584148e-08 -3.5430812e-07 -1.0331972e-07 -388.76755 0 69000 -388.76755 -388.76755 -1.1708297e-07 -6.9066438e-08 -2.332267e-07 -4.8955767e-08 -388.76755 0 69079 -388.76755 -388.76755 6.7649176e-10 -6.397087e-10 6.4374677e-09 -3.7682837e-09 -388.76755 0 Loop time of 0.669794 on 1 procs for 835 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 = -388.757605465 -388.767549046 -388.767549046 Force two-norm initial, final = 0.788635 9.20014e-12 Force max component initial, final = 0.726336 7.77004e-12 Final line search alpha, max atom move = 1 7.77004e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53165 | 0.53165 | 0.53165 | 0.0 | 79.38 Neigh | 0.052395 | 0.052395 | 0.052395 | 0.0 | 7.82 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 3.49 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.06142 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 137 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69079 -388.85421 -388.85421 -305.47344 -94.479219 -157.79292 -664.1482 -388.85421 0 69100 -388.86182 -388.86182 36.405098 71.435383 12.050352 25.729559 -388.86182 0 69200 -388.86306 -388.86306 3.1008772 1.9459377 -6.3582383 13.714932 -388.86306 0 69300 -388.86308 -388.86308 0.73215929 -1.4994351 0.84908299 2.8468299 -388.86308 0 69400 -388.86308 -388.86308 0.010124763 0.029198211 0.010902969 -0.0097268895 -388.86308 0 69500 -388.86308 -388.86308 0.005898949 0.006174105 0.0056214029 0.0059013391 -388.86308 0 Loop time of 0.394461 on 1 procs for 421 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 = -388.854209534 -388.863077544 -388.863077544 Force two-norm initial, final = 0.865361 1.2366e-05 Force max component initial, final = 0.801672 7.44488e-06 Final line search alpha, max atom move = 1 7.44488e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27223 | 0.27223 | 0.27223 | 0.0 | 69.01 Neigh | 0.075037 | 0.075037 | 0.075037 | 0.0 | 19.02 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 3.89 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.11 Other | | 0.03136 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 175 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 : 69500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69500 -388.96451 -388.96451 -333.03109 -100.75418 -167.16207 -731.17701 -388.96451 0 69600 -388.97379 -388.97379 -2.1038672 -3.6180113 7.1026779 -9.7962681 -388.97379 0 69700 -388.9738 -388.9738 -2.7325562 1.9478906 -3.7642476 -6.3813115 -388.9738 0 69800 -388.97381 -388.97381 0.39041494 -0.13265742 1.1855307 0.11837156 -388.97381 0 69900 -388.97381 -388.97381 0.07518019 0.47626655 -0.03594262 -0.21478336 -388.97381 0 70000 -388.97381 -388.97381 -0.077628962 -0.086291845 -0.067770644 -0.078824398 -388.97381 0 70100 -388.97381 -388.97381 0.0011023791 0.0010499014 0.0011421425 0.0011150935 -388.97381 0 70200 -388.97381 -388.97381 -1.2797814e-05 -1.4526549e-05 -4.2912275e-06 -1.9575664e-05 -388.97381 0 70300 -388.97381 -388.97381 2.5700227e-07 2.2212984e-07 2.9122901e-07 2.5764798e-07 -388.97381 0 70400 -388.97381 -388.97381 -4.0855053e-09 -2.6978642e-09 -6.3701545e-09 -3.1884971e-09 -388.97381 0 70428 -388.97381 -388.97381 1.0343241e-09 -2.4777295e-09 4.9234023e-09 6.5729958e-10 -388.97381 0 Loop time of 0.689207 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964505096 -388.973806449 -388.973806449 Force two-norm initial, final = 0.95107 6.80115e-12 Force max component initial, final = 0.881876 5.93422e-12 Final line search alpha, max atom move = 1 5.93422e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57531 | 0.57531 | 0.57531 | 0.0 | 83.47 Neigh | 0.025925 | 0.025925 | 0.025925 | 0.0 | 3.76 Comm | 0.022211 | 0.022211 | 0.022211 | 0.0 | 3.22 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.11 Other | | 0.06482 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 70428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70428 -389.08603 -389.08603 -318.1544 -65.682326 -143.32475 -745.45613 -389.08603 0 70500 -389.095 -389.095 79.465012 102.05279 108.0755 28.266744 -389.095 0 70600 -389.09515 -389.09515 0.38079839 0.065605608 1.8124419 -0.73565236 -389.09515 0 70700 -389.09515 -389.09515 0.40877118 0.76415651 0.74660754 -0.2844505 -389.09515 0 70800 -389.09515 -389.09515 0.2695663 0.24098573 0.040689476 0.52702371 -389.09515 0 70900 -389.09515 -389.09515 -0.0091097127 -0.010216337 0.0032869612 -0.020399763 -389.09515 0 71000 -389.09515 -389.09515 1.2624917e-05 3.0405896e-05 -2.3386136e-06 9.8074686e-06 -389.09515 0 71100 -389.09515 -389.09515 1.2660662e-06 1.3398829e-06 -1.3235534e-07 2.5906711e-06 -389.09515 0 71200 -389.09515 -389.09515 1.2834582e-08 -1.0465531e-07 5.5627764e-08 8.7531294e-08 -389.09515 0 71248 -389.09515 -389.09515 8.2536108e-09 -6.8787386e-08 2.2328149e-08 7.1220069e-08 -389.09515 0 Loop time of 0.624345 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.086032142 -389.095150366 -389.095150366 Force two-norm initial, final = 0.961791 1.2568e-10 Force max component initial, final = 0.898449 8.58569e-11 Final line search alpha, max atom move = 1 8.58569e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50336 | 0.50336 | 0.50336 | 0.0 | 80.62 Neigh | 0.042924 | 0.042924 | 0.042924 | 0.0 | 6.88 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 3.31 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.11 Other | | 0.05654 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 115 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 : 71248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71248 -389.21151 -389.21151 -272.9969 -32.97861 -88.986655 -697.02543 -389.21151 0 71300 -389.21947 -389.21947 -1.7771345 -17.905472 -10.558586 23.132655 -389.21947 0 71400 -389.21975 -389.21975 -7.1630123 -1.6719919 5.4220406 -25.239086 -389.21975 0 71500 -389.21977 -389.21977 2.3472098 -1.009439 -0.25784193 8.3089102 -389.21977 0 71600 -389.21977 -389.21977 0.15590511 0.097925528 0.097859862 0.27192993 -389.21977 0 71700 -389.21977 -389.21977 0.21884238 0.053917334 0.25378063 0.34882917 -389.21977 0 71800 -389.21977 -389.21977 0.0008513137 0.0022381153 -0.0009063155 0.0012221412 -389.21977 0 71900 -389.21977 -389.21977 0.00011276342 5.3321851e-06 0.00018730927 0.0001456488 -389.21977 0 72000 -389.21977 -389.21977 -6.1653677e-08 -4.1261569e-08 -6.0203762e-08 -8.3495698e-08 -389.21977 0 72100 -389.21977 -389.21977 5.0906166e-09 5.6589632e-09 -1.5517545e-08 2.5130431e-08 -389.21977 0 72136 -389.21977 -389.21977 -3.9189266e-09 -2.4784491e-09 -3.8105993e-09 -5.4677314e-09 -389.21977 0 Loop time of 0.738728 on 1 procs for 888 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211508996 -389.219771875 -389.219771875 Force two-norm initial, final = 0.896545 9.35506e-12 Force max component initial, final = 0.839588 6.58781e-12 Final line search alpha, max atom move = 1 6.58781e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54383 | 0.54383 | 0.54383 | 0.0 | 73.62 Neigh | 0.10657 | 0.10657 | 0.10657 | 0.0 | 14.43 Comm | 0.02671 | 0.02671 | 0.02671 | 0.0 | 3.62 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.11 Other | | 0.06064 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 292 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72136 -389.33231 -389.33231 -220.74853 -55.930264 -17.256218 -589.0591 -389.33231 0 72200 -389.3386 -389.3386 -1.0827917 7.8772777 12.864277 -23.98993 -389.3386 0 72300 -389.33866 -389.33866 2.2719553 1.1786977 2.0243759 3.6127924 -389.33866 0 72400 -389.33867 -389.33867 2.5578259 1.8111138 2.052771 3.809593 -389.33867 0 72500 -389.33867 -389.33867 -0.017716444 -0.034102712 -0.00066376079 -0.018382859 -389.33867 0 72600 -389.33867 -389.33867 -0.0014128161 0.0031942395 -0.0093450201 0.0019123322 -389.33867 0 72700 -389.33867 -389.33867 -3.3018997e-05 -4.323447e-05 1.8308464e-05 -7.4130983e-05 -389.33867 0 72800 -389.33867 -389.33867 -6.3427494e-07 -2.9985096e-06 5.6793081e-06 -4.5836234e-06 -389.33867 0 72900 -389.33867 -389.33867 2.3487329e-08 -3.5081402e-07 5.8530074e-07 -1.6402473e-07 -389.33867 0 73000 -389.33867 -389.33867 7.8877927e-09 3.6947322e-09 1.2187281e-08 7.7813645e-09 -389.33867 0 73032 -389.33867 -389.33867 4.0302559e-09 1.0984284e-09 7.0683344e-09 3.9240047e-09 -389.33867 0 Loop time of 0.695666 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33231069 -389.338667096 -389.338667096 Force two-norm initial, final = 0.764231 1.44829e-11 Force max component initial, final = 0.70924 8.50764e-12 Final line search alpha, max atom move = 1 8.50764e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54276 | 0.54276 | 0.54276 | 0.0 | 78.02 Neigh | 0.068624 | 0.068624 | 0.068624 | 0.0 | 9.86 Comm | 0.023635 | 0.023635 | 0.023635 | 0.0 | 3.40 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.05976 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 174 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 : 73032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73032 -389.438 -389.438 -186.93972 -114.03322 31.365793 -478.15175 -389.438 0 73100 -389.44248 -389.44248 -12.642161 -11.873571 -10.140805 -15.912106 -389.44248 0 73200 -389.44252 -389.44252 -0.21581002 -0.37706037 0.084406272 -0.35477596 -389.44252 0 73300 -389.44252 -389.44252 -0.21470218 -0.31285768 -0.39008958 0.058840704 -389.44252 0 73400 -389.44252 -389.44252 -0.0040726344 -0.00030423221 0.001920629 -0.0138343 -389.44252 0 73500 -389.44252 -389.44252 2.0652305e-05 1.923732e-05 2.1350598e-05 2.1368997e-05 -389.44252 0 73600 -389.44252 -389.44252 1.3792679e-07 3.3898001e-07 1.5658034e-07 -8.1779987e-08 -389.44252 0 73695 -389.44252 -389.44252 -6.0904663e-09 -1.4508225e-09 -6.5543845e-09 -1.0266192e-08 -389.44252 0 Loop time of 0.500155 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 = -389.437998699 -389.442516872 -389.442516872 Force two-norm initial, final = 0.639445 1.52786e-11 Force max component initial, final = 0.575546 1.23599e-11 Final line search alpha, max atom move = 1 1.23599e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40719 | 0.40719 | 0.40719 | 0.0 | 81.41 Neigh | 0.030418 | 0.030418 | 0.030418 | 0.0 | 6.08 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 3.29 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.11 Other | | 0.04542 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73695 -389.52186 -389.52186 -169.14604 -172.13194 35.6969 -371.00308 -389.52186 0 73700 -389.52425 -389.52425 -79.698095 -31.722119 -116.24097 -91.131195 -389.52425 0 73800 -389.52485 -389.52485 10.133643 16.303216 7.2372115 6.8605019 -389.52485 0 73900 -389.52485 -389.52485 0.6991582 0.25862477 2.2675872 -0.42873732 -389.52485 0 74000 -389.52485 -389.52485 0.012927422 0.011454997 0.038362736 -0.011035468 -389.52485 0 74100 -389.52485 -389.52485 -0.0090910725 -0.0038035729 -0.006807017 -0.016662628 -389.52485 0 74200 -389.52485 -389.52485 3.9895761e-06 6.2832477e-05 -6.0121502e-06 -4.4851599e-05 -389.52485 0 74300 -389.52485 -389.52485 1.4312205e-08 2.6408162e-08 -1.1469713e-08 2.7998165e-08 -389.52485 0 74400 -389.52485 -389.52485 1.2350294e-09 4.457166e-09 2.2187943e-09 -2.9708721e-09 -389.52485 0 74500 -389.52485 -389.52485 4.9296255e-10 3.4735828e-10 -4.8090427e-10 1.6124337e-09 -389.52485 0 74589 -389.52485 -389.52485 7.4823559e-10 -1.4047762e-09 1.3271223e-09 2.3223606e-09 -389.52485 0 Loop time of 0.658225 on 1 procs for 894 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 = -389.521862826 -389.52485188 -389.52485188 Force two-norm initial, final = 0.530962 3.79964e-12 Force max component initial, final = 0.44648 2.79517e-12 Final line search alpha, max atom move = 1 2.79517e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 83.46 Neigh | 0.025668 | 0.025668 | 0.025668 | 0.0 | 3.90 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 3.19 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.06121 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74589 -389.58092 -389.58092 -125.37682 -164.27093 35.783488 -247.64303 -389.58092 0 74600 -389.58221 -389.58221 29.71142 38.419048 16.975756 33.739456 -389.58221 0 74700 -389.58239 -389.58239 0.2109101 1.4018693 0.41164087 -1.1807799 -389.58239 0 74800 -389.58239 -389.58239 -0.21273475 0.54458258 -0.63025004 -0.5525368 -389.58239 0 74900 -389.58239 -389.58239 -0.21118774 -0.33786872 0.067851435 -0.36354593 -389.58239 0 75000 -389.58239 -389.58239 0.00029672197 0.0015515712 -0.002771492 0.0021100867 -389.58239 0 75100 -389.58239 -389.58239 3.7611536e-05 -0.00054502466 0.00098006052 -0.00032220125 -389.58239 0 75200 -389.58239 -389.58239 9.2091609e-08 1.049972e-05 -1.9852098e-06 -8.2382356e-06 -389.58239 0 75300 -389.58239 -389.58239 -7.4362144e-10 -2.8786874e-09 -2.1804138e-08 2.2451961e-08 -389.58239 0 75400 -389.58239 -389.58239 -1.0526477e-08 -3.6049097e-08 -2.8695684e-10 4.7566235e-09 -389.58239 0 75427 -389.58239 -389.58239 1.1583349e-08 1.1239546e-08 8.9517025e-09 1.4558799e-08 -389.58239 0 Loop time of 0.604815 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.58092007 -389.58238758 -389.58238758 Force two-norm initial, final = 0.383888 2.46529e-11 Force max component initial, final = 0.297967 1.75185e-11 Final line search alpha, max atom move = 1 1.75185e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51911 | 0.51911 | 0.51911 | 0.0 | 85.83 Neigh | 0.0079865 | 0.0079865 | 0.0079865 | 0.0 | 1.32 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 3.09 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.05815 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 75427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75427 -389.61424 -389.61424 -56.406869 -106.21261 37.194699 -100.2027 -389.61424 0 75500 -389.61455 -389.61455 0.57365009 0.5574521 0.57388689 0.58961128 -389.61455 0 75600 -389.61455 -389.61455 -0.034800006 0.085108458 0.011167331 -0.20067581 -389.61455 0 75700 -389.61455 -389.61455 0.0026838143 0.0016720049 0.0019286267 0.0044508112 -389.61455 0 75800 -389.61455 -389.61455 -1.1767165e-06 -6.5118466e-06 3.625425e-06 -6.4372784e-07 -389.61455 0 75900 -389.61455 -389.61455 5.0312998e-09 1.7752186e-08 -4.1199773e-08 3.8541487e-08 -389.61455 0 76000 -389.61455 -389.61455 7.5422167e-09 2.0927713e-08 4.590818e-09 -2.8918811e-09 -389.61455 0 76005 -389.61455 -389.61455 -7.9695601e-09 -1.4013218e-08 -1.7263067e-09 -8.1691552e-09 -389.61455 0 Loop time of 0.435771 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614243986 -389.614554143 -389.614554143 Force two-norm initial, final = 0.191221 2.24006e-11 Force max component initial, final = 0.127777 1.68588e-11 Final line search alpha, max atom move = 1 1.68588e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36932 | 0.36932 | 0.36932 | 0.0 | 84.75 Neigh | 0.010215 | 0.010215 | 0.010215 | 0.0 | 2.34 Comm | 0.013661 | 0.013661 | 0.013661 | 0.0 | 3.13 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.13 Other | | 0.04191 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 76005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76005 -389.6231 -389.6231 -12.778482 -56.872498 36.291067 -17.754015 -389.6231 0 76100 -389.62312 -389.62312 -0.054385273 0.15281731 -0.023786701 -0.29218642 -389.62312 0 76200 -389.62312 -389.62312 0.0009369054 0.042297908 -0.032459876 -0.0070273152 -389.62312 0 76300 -389.62312 -389.62312 0.00055611026 0.00069674366 0.00072059822 0.00025098892 -389.62312 0 76339 -389.62312 -389.62312 -0.00017526333 0.00010083758 -0.00050838215 -0.00011824543 -389.62312 0 Loop time of 0.23888 on 1 procs for 334 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 = -389.623103144 -389.623121842 -389.623121842 Force two-norm initial, final = 0.0850629 8.21886e-07 Force max component initial, final = 0.0684142 6.11496e-07 Final line search alpha, max atom move = 1 6.11496e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2077 | 0.2077 | 0.2077 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007448 | 0.007448 | 0.007448 | 0.0 | 3.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.12 Other | | 0.0234 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 76339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76339 -389.61207 -389.61207 17.494109 6.9077678 20.124395 25.450164 -389.61207 0 76400 -389.6121 -389.6121 0.11690165 0.055260641 0.069177561 0.22626674 -389.6121 0 76500 -389.6121 -389.6121 -0.067479315 -0.059664956 -0.069233198 -0.073539792 -389.6121 0 76600 -389.6121 -389.6121 0.051802571 0.090041756 0.034225351 0.031140607 -389.6121 0 76700 -389.6121 -389.6121 -0.0019270167 -0.0039112969 0.0012827403 -0.0031524936 -389.6121 0 76800 -389.6121 -389.6121 -3.3728623e-07 2.9902848e-06 2.6126269e-06 -6.6147704e-06 -389.6121 0 76900 -389.6121 -389.6121 1.9367505e-08 3.686988e-08 4.1424234e-08 -2.01916e-08 -389.6121 0 76904 -389.6121 -389.6121 3.5700357e-08 3.6857631e-08 3.7041891e-08 3.320155e-08 -389.6121 0 Loop time of 0.431343 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.612074068 -389.612099447 -389.612099447 Force two-norm initial, final = 0.0438715 7.48217e-11 Force max component initial, final = 0.0306145 4.45589e-11 Final line search alpha, max atom move = 1 4.45589e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37084 | 0.37084 | 0.37084 | 0.0 | 85.97 Neigh | 0.0027778 | 0.0027778 | 0.0027778 | 0.0 | 0.64 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 3.13 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.04358 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 76904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76904 -389.59791 -389.59791 28.099965 -19.183771 54.930413 48.553254 -389.59791 0 77000 -389.59797 -389.59797 -2.5919655 -3.6352172 -3.3618461 -0.77883316 -389.59797 0 77100 -389.59797 -389.59797 -0.26291859 -0.27791599 -0.1899434 -0.32089638 -389.59797 0 77200 -389.59797 -389.59797 -0.11402413 -0.12539376 -0.12656395 -0.090114683 -389.59797 0 77300 -389.59797 -389.59797 0.070719027 0.071387502 0.071472807 0.069296772 -389.59797 0 77400 -389.59797 -389.59797 6.9602244e-05 8.4149126e-05 0.00011101751 1.3640101e-05 -389.59797 0 77500 -389.59797 -389.59797 -3.577966e-08 5.0425723e-07 -1.4474514e-07 -4.6685106e-07 -389.59797 0 77600 -389.59797 -389.59797 2.460718e-09 -5.6615533e-08 2.1635038e-08 4.2362649e-08 -389.59797 0 77700 -389.59797 -389.59797 -1.5480462e-08 -2.3569101e-08 -2.8321738e-08 5.4494528e-09 -389.59797 0 77730 -389.59797 -389.59797 2.0591499e-09 1.5783021e-09 1.8449272e-09 2.7542203e-09 -389.59797 0 Loop time of 0.596655 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597910313 -389.597972612 -389.597972612 Force two-norm initial, final = 0.0952082 5.23557e-12 Force max component initial, final = 0.0660784 3.31316e-12 Final line search alpha, max atom move = 1 3.31316e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51619 | 0.51619 | 0.51619 | 0.0 | 86.51 Neigh | 0.0041683 | 0.0041683 | 0.0041683 | 0.0 | 0.70 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 3.05 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.12 Other | | 0.05721 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 11 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 : 77730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77730 -389.56693 -389.56693 20.801685 -62.484404 74.528417 50.361041 -389.56693 0 77800 -389.56711 -389.56711 0.41457696 0.15007027 0.36132421 0.73233639 -389.56711 0 77900 -389.56711 -389.56711 -0.13994537 -0.26304424 -0.15396355 -0.0028283236 -389.56711 0 78000 -389.56711 -389.56711 -0.0062888767 0.036857694 -0.038193071 -0.017531253 -389.56711 0 78100 -389.56711 -389.56711 -7.3031331e-05 0.00041512632 -0.00019932823 -0.00043489208 -389.56711 0 78200 -389.56711 -389.56711 -0.00014277867 -0.00023306126 -0.0001081783 -8.7096467e-05 -389.56711 0 78300 -389.56711 -389.56711 -2.9801807e-08 -5.9302317e-08 -1.0400863e-07 7.3905526e-08 -389.56711 0 78375 -389.56711 -389.56711 1.2518694e-09 -2.4764669e-08 7.5822427e-09 2.0938034e-08 -389.56711 0 Loop time of 0.460851 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566932506 -389.567110357 -389.567110357 Force two-norm initial, final = 0.141178 4.25172e-11 Force max component initial, final = 0.0896568 2.97957e-11 Final line search alpha, max atom move = 1 2.97957e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39765 | 0.39765 | 0.39765 | 0.0 | 86.29 Neigh | 0.0051289 | 0.0051289 | 0.0051289 | 0.0 | 1.11 Comm | 0.014078 | 0.014078 | 0.014078 | 0.0 | 3.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04332 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 78375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78375 -389.52648 -389.52648 15.624866 -80.901844 93.273316 34.503125 -389.52648 0 78400 -389.52674 -389.52674 -1.9462115 -3.1554376 0.75155743 -3.4347542 -389.52674 0 78500 -389.52674 -389.52674 -0.005112573 0.0060163525 -0.010985831 -0.01036824 -389.52674 0 78600 -389.52674 -389.52674 -0.00054593382 -0.001949208 0.0017294969 -0.0014180904 -389.52674 0 78700 -389.52674 -389.52674 -7.1184198e-06 -9.6269448e-07 -8.4170149e-06 -1.197555e-05 -389.52674 0 78800 -389.52674 -389.52674 6.511706e-09 2.106438e-07 -2.2326788e-07 3.2159194e-08 -389.52674 0 78863 -389.52674 -389.52674 -5.9925131e-09 -7.0075719e-09 -9.5331507e-09 -1.4368166e-09 -389.52674 0 Loop time of 0.341175 on 1 procs for 488 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 = -389.52647892 -389.526742301 -389.526742301 Force two-norm initial, final = 0.167063 2.02669e-11 Force max component initial, final = 0.112209 1.14674e-11 Final line search alpha, max atom move = 1 1.14674e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29413 | 0.29413 | 0.29413 | 0.0 | 86.21 Neigh | 0.0044248 | 0.0044248 | 0.0044248 | 0.0 | 1.30 Comm | 0.010419 | 0.010419 | 0.010419 | 0.0 | 3.05 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03171 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78863 -389.48285 -389.48285 51.222606 -11.880451 102.34831 63.199958 -389.48285 0 78900 -389.48319 -389.48319 2.8422555 5.954306 2.1693919 0.4030687 -389.48319 0 79000 -389.48319 -389.48319 0.35950907 0.66775638 0.14145447 0.26931638 -389.48319 0 79100 -389.48319 -389.48319 -0.084028339 -0.33828628 0.2277085 -0.14150724 -389.48319 0 79200 -389.48319 -389.48319 -0.016554169 0.025076799 -0.058640148 -0.016099157 -389.48319 0 79300 -389.48319 -389.48319 0.00035409102 -0.00074539174 0.0018465826 -3.8917767e-05 -389.48319 0 79400 -389.48319 -389.48319 0.00013429657 0.00013134009 0.00014325785 0.00012829178 -389.48319 0 79500 -389.48319 -389.48319 2.9680685e-08 2.7914118e-08 -5.5697005e-07 6.1809799e-07 -389.48319 0 79600 -389.48319 -389.48319 -4.1512241e-09 4.8375148e-09 -9.6436447e-09 -7.6475424e-09 -389.48319 0 79661 -389.48319 -389.48319 -3.1479792e-09 -3.7647603e-09 -1.5892629e-09 -4.0899142e-09 -389.48319 0 Loop time of 0.569796 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.482852158 -389.483189552 -389.483189552 Force two-norm initial, final = 0.162181 7.54852e-12 Force max component initial, final = 0.123129 4.92052e-12 Final line search alpha, max atom move = 1 4.92052e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48935 | 0.48935 | 0.48935 | 0.0 | 85.88 Neigh | 0.0093548 | 0.0093548 | 0.0093548 | 0.0 | 1.64 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 3.04 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.11 Other | | 0.05297 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 79661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79661 -389.44065 -389.44065 156.12656 169.23486 105.46126 193.68355 -389.44065 0 79700 -389.44128 -389.44128 -0.92002715 -1.2283476 -0.65564699 -0.87608683 -389.44128 0 79800 -389.4413 -389.4413 -2.0411894 -2.4078814 -2.6716738 -1.0440131 -389.4413 0 79900 -389.4413 -389.4413 -0.64169329 0.00093137635 -1.2407058 -0.68530551 -389.4413 0 80000 -389.4413 -389.4413 -0.11492269 -0.18334285 -0.89279565 0.73137044 -389.4413 0 80100 -389.4413 -389.4413 -0.017344254 -0.015801496 -0.025121211 -0.011110055 -389.4413 0 80200 -389.4413 -389.4413 -0.00073694017 -0.00064764069 -0.00080112446 -0.00076205536 -389.4413 0 80300 -389.4413 -389.4413 -1.3587286e-05 -1.4182702e-05 -1.7397703e-05 -9.1814528e-06 -389.4413 0 80400 -389.4413 -389.4413 1.5589382e-09 6.1041227e-09 3.8126147e-09 -5.2399227e-09 -389.4413 0 80411 -389.4413 -389.4413 -2.7972083e-08 -3.6559874e-08 -2.5868582e-08 -2.1487794e-08 -389.4413 0 Loop time of 0.549502 on 1 procs for 750 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 = -389.440654706 -389.441300858 -389.441300858 Force two-norm initial, final = 0.345014 6.17452e-11 Force max component initial, final = 0.233024 4.3988e-11 Final line search alpha, max atom move = 1 4.3988e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46531 | 0.46531 | 0.46531 | 0.0 | 84.68 Neigh | 0.015038 | 0.015038 | 0.015038 | 0.0 | 2.74 Comm | 0.017179 | 0.017179 | 0.017179 | 0.0 | 3.13 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.05116 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 80411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80411 -389.40299 -389.40299 270.93081 339.74635 102.08543 370.96064 -389.40299 0 80500 -389.40428 -389.40428 0.41822749 -0.014724585 0.24701266 1.0223944 -389.40428 0 80600 -389.40428 -389.40428 -0.24137478 -1.5277947 2.1340104 -1.33034 -389.40428 0 80700 -389.40428 -389.40428 0.11297444 0.012095028 0.29833306 0.028495229 -389.40428 0 80800 -389.40428 -389.40428 0.11164241 0.076190932 0.095549633 0.16318668 -389.40428 0 80900 -389.40428 -389.40428 0.00079716752 -0.0031444636 0.0029251318 0.0026108344 -389.40428 0 81000 -389.40428 -389.40428 4.581409e-06 2.2293712e-06 2.8259908e-06 8.6888651e-06 -389.40428 0 81100 -389.40428 -389.40428 7.7343399e-08 -2.6646459e-07 2.7727075e-07 2.2122404e-07 -389.40428 0 81200 -389.40428 -389.40428 -2.4319338e-08 -3.2718569e-08 -1.7486095e-08 -2.275335e-08 -389.40428 0 81232 -389.40428 -389.40428 5.1990121e-09 -6.6442435e-09 9.1851857e-09 1.3056094e-08 -389.40428 0 Loop time of 0.60525 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 = -389.402985923 -389.404280776 -389.404280776 Force two-norm initial, final = 0.625413 2.11176e-11 Force max component initial, final = 0.446398 1.57125e-11 Final line search alpha, max atom move = 1 1.57125e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50579 | 0.50579 | 0.50579 | 0.0 | 83.57 Neigh | 0.02462 | 0.02462 | 0.02462 | 0.0 | 4.07 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 3.14 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.11 Other | | 0.05503 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81232 -389.37185 -389.37185 289.21686 323.13409 75.639241 468.87723 -389.37185 0 81300 -389.37338 -389.37338 -13.447923 -15.453216 -23.087765 -1.8027866 -389.37338 0 81400 -389.3734 -389.3734 0.67919913 0.70936046 0.71804772 0.61018921 -389.3734 0 81500 -389.3734 -389.3734 0.18673838 0.90223145 0.35182656 -0.69384287 -389.3734 0 81600 -389.3734 -389.3734 -0.0025032428 -0.012658143 -0.011899872 0.017048287 -389.3734 0 81700 -389.3734 -389.3734 -0.040788567 -0.04132349 -0.042246786 -0.038795427 -389.3734 0 81800 -389.3734 -389.3734 -2.5340824e-06 0.00010322805 0.00022430016 -0.00033513046 -389.3734 0 81900 -389.3734 -389.3734 2.1466629e-06 3.4411603e-06 1.2413826e-06 1.7574457e-06 -389.3734 0 82000 -389.3734 -389.3734 5.789866e-08 3.817148e-07 -1.5501774e-07 -5.300108e-08 -389.3734 0 82055 -389.3734 -389.3734 -3.4311598e-09 1.0831258e-08 -5.1612329e-09 -1.5963505e-08 -389.3734 0 Loop time of 0.586105 on 1 procs for 823 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 = -389.371846723 -389.373402117 -389.373402117 Force two-norm initial, final = 0.697262 2.63772e-11 Force max component initial, final = 0.564422 1.92159e-11 Final line search alpha, max atom move = 1 1.92159e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49403 | 0.49403 | 0.49403 | 0.0 | 84.29 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 3.35 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 3.16 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.05316 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 51 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 : 82055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82055 -389.34865 -389.34865 241.86075 207.52413 40.510804 477.54733 -389.34865 0 82100 -389.3499 -389.3499 -5.419592 -10.430673 -22.994937 17.166834 -389.3499 0 82200 -389.35 -389.35 2.3066407 2.52902 4.4475232 -0.05662111 -389.35 0 82300 -389.35 -389.35 -0.08047792 -0.066689753 -0.096339578 -0.078404429 -389.35 0 82400 -389.35 -389.35 -0.014464673 -0.044325726 0.023879321 -0.022947615 -389.35 0 82500 -389.35 -389.35 0.00034757883 -0.00031176014 0.00030237172 0.0010521249 -389.35 0 82600 -389.35 -389.35 1.4142175e-08 4.0040279e-07 2.8750323e-07 -6.454795e-07 -389.35 0 82681 -389.35 -389.35 1.3594451e-08 1.2213938e-08 1.2548866e-08 1.6020548e-08 -389.35 0 Loop time of 0.464478 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348649257 -389.350004842 -389.350004842 Force two-norm initial, final = 0.632813 3.07685e-11 Force max component initial, final = 0.575074 1.92892e-11 Final line search alpha, max atom move = 1 1.92892e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38239 | 0.38239 | 0.38239 | 0.0 | 82.33 Neigh | 0.023243 | 0.023243 | 0.023243 | 0.0 | 5.00 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 3.28 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.13 Other | | 0.04288 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 82681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82681 -389.33266 -389.33266 154.88144 40.192676 4.9973739 419.45428 -389.33266 0 82700 -389.33339 -389.33339 -0.94415539 1.1179086 -0.51225239 -3.4381224 -389.33339 0 82800 -389.33358 -389.33358 -0.49005595 -0.87072172 -1.0561952 0.45674907 -389.33358 0 82900 -389.33359 -389.33359 0.052305673 0.13467307 -0.1848009 0.20704485 -389.33359 0 83000 -389.33359 -389.33359 -0.001993406 -0.0092942268 -0.0019776458 0.0052916547 -389.33359 0 83100 -389.33359 -389.33359 -0.00071185766 -0.0014516732 0.00014190065 -0.00082580044 -389.33359 0 83200 -389.33359 -389.33359 -2.2794382e-06 1.6866811e-06 -5.0599097e-06 -3.465086e-06 -389.33359 0 83300 -389.33359 -389.33359 -6.5425367e-09 -1.0263234e-09 5.6263285e-08 -7.4864571e-08 -389.33359 0 83316 -389.33359 -389.33359 -8.0364787e-09 -1.0065846e-08 -4.9707447e-09 -9.0728454e-09 -389.33359 0 Loop time of 0.50275 on 1 procs for 635 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 = -389.332661343 -389.333585077 -389.333585077 Force two-norm initial, final = 0.509895 1.85554e-11 Force max component initial, final = 0.505277 1.2129e-11 Final line search alpha, max atom move = 1 1.2129e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41191 | 0.41191 | 0.41191 | 0.0 | 81.93 Neigh | 0.027533 | 0.027533 | 0.027533 | 0.0 | 5.48 Comm | 0.016889 | 0.016889 | 0.016889 | 0.0 | 3.36 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.11 Other | | 0.0457 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 83316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83316 -389.32209 -389.32209 63.890078 -127.03924 -32.154286 350.86376 -389.32209 0 83400 -389.32276 -389.32276 5.675568 4.8527567 8.1153383 4.0586091 -389.32276 0 83500 -389.32277 -389.32277 0.047391451 0.19206238 -0.18255254 0.13266451 -389.32277 0 83600 -389.32277 -389.32277 0.046887223 0.013494603 0.043386805 0.08378026 -389.32277 0 83700 -389.32277 -389.32277 0.00076260867 -0.0077577806 -0.0028755185 0.012921125 -389.32277 0 83800 -389.32277 -389.32277 0.001235099 0.0012293568 0.00098890903 0.0014870312 -389.32277 0 83879 -389.32277 -389.32277 1.082573e-06 2.6537272e-06 -1.7686214e-06 2.3626131e-06 -389.32277 0 Loop time of 0.415181 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322090344 -389.322768694 -389.322768694 Force two-norm initial, final = 0.453188 6.16283e-09 Force max component initial, final = 0.42274 3.19856e-09 Final line search alpha, max atom move = 1 3.19856e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34415 | 0.34415 | 0.34415 | 0.0 | 82.89 Neigh | 0.01982 | 0.01982 | 0.01982 | 0.0 | 4.77 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 3.35 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.11 Other | | 0.03675 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83879 -389.31619 -389.31619 1.087854 -217.54737 -54.797162 275.60809 -389.31619 0 83900 -389.31658 -389.31658 -16.959217 -18.730078 -12.59512 -19.552453 -389.31658 0 84000 -389.31669 -389.31669 0.85125594 2.522777 -0.12246703 0.15345781 -389.31669 0 84100 -389.31669 -389.31669 0.19709884 0.17255203 0.25410341 0.16464109 -389.31669 0 84200 -389.31669 -389.31669 0.071548135 -0.043072807 0.21480857 0.042908643 -389.31669 0 84300 -389.31669 -389.31669 0.0013198916 0.0072151101 -0.0034502002 0.00019476489 -389.31669 0 84400 -389.31669 -389.31669 3.3619626e-06 3.4501172e-06 3.2814508e-06 3.3543199e-06 -389.31669 0 84500 -389.31669 -389.31669 9.3480878e-08 1.2857905e-07 -4.1420704e-08 1.9328429e-07 -389.31669 0 84600 -389.31669 -389.31669 -2.2540716e-10 -7.6676718e-10 -1.1557702e-09 1.2463159e-09 -389.31669 0 84644 -389.31669 -389.31669 2.1068906e-09 3.852886e-09 3.1774073e-09 -7.0962134e-10 -389.31669 0 Loop time of 0.575674 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316188048 -389.316685944 -389.316685944 Force two-norm initial, final = 0.430215 7.36476e-12 Force max component initial, final = 0.332101 4.64442e-12 Final line search alpha, max atom move = 1 4.64442e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48525 | 0.48525 | 0.48525 | 0.0 | 84.29 Neigh | 0.017632 | 0.017632 | 0.017632 | 0.0 | 3.06 Comm | 0.018848 | 0.018848 | 0.018848 | 0.0 | 3.27 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.11 Other | | 0.05313 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 84644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84644 -389.31662 -389.31662 -30.218304 -195.62397 -58.633754 163.60281 -389.31662 0 84700 -389.3169 -389.3169 1.7629264 1.8027442 1.6768186 1.8092163 -389.3169 0 84800 -389.3169 -389.3169 0.037715318 0.16685323 0.075646841 -0.12935412 -389.3169 0 84900 -389.3169 -389.3169 -0.13509989 -0.1330258 -0.14598481 -0.12628907 -389.3169 0 85000 -389.3169 -389.3169 -0.0015653353 -0.0014541143 -0.0019573377 -0.001284554 -389.3169 0 85100 -389.3169 -389.3169 9.5597829e-07 -1.0309715e-05 -4.6343521e-06 1.7812002e-05 -389.3169 0 85200 -389.3169 -389.3169 -5.4084928e-07 -5.3415667e-07 -5.7887614e-07 -5.0951502e-07 -389.3169 0 85300 -389.3169 -389.3169 -1.9721877e-08 -2.2214395e-08 -2.0414778e-08 -1.6536456e-08 -389.3169 0 85372 -389.3169 -389.3169 1.9857157e-09 4.7536343e-09 1.200018e-10 1.0835109e-09 -389.3169 0 Loop time of 0.565253 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316624189 -389.316901059 -389.316901059 Force two-norm initial, final = 0.318841 6.58244e-12 Force max component initial, final = 0.23573 5.72976e-12 Final line search alpha, max atom move = 1 5.72976e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47835 | 0.47835 | 0.47835 | 0.0 | 84.63 Neigh | 0.014715 | 0.014715 | 0.014715 | 0.0 | 2.60 Comm | 0.018419 | 0.018419 | 0.018419 | 0.0 | 3.26 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.12 Other | | 0.05292 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 85372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85372 -389.32412 -389.32412 -58.533926 -144.33089 -56.995358 25.72447 -389.32412 0 85400 -389.32442 -389.32442 -2.7870003 -3.399685 -4.1518427 -0.80947334 -389.32442 0 85500 -389.32442 -389.32442 -0.0010273282 0.0081812647 -0.0027480541 -0.0085151952 -389.32442 0 85600 -389.32442 -389.32442 0.0013803467 0.0012954994 0.0015269053 0.0013186355 -389.32442 0 85700 -389.32442 -389.32442 -3.0572256e-06 -4.1653291e-06 6.9514715e-06 -1.1957819e-05 -389.32442 0 85800 -389.32442 -389.32442 -1.9191989e-09 -6.3173691e-09 3.3935436e-09 -2.8337712e-09 -389.32442 0 85861 -389.32442 -389.32442 1.0523485e-09 7.1371111e-11 1.8394723e-09 1.246202e-09 -389.32442 0 Loop time of 0.373027 on 1 procs for 489 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 = -389.324117827 -389.32442034 -389.32442034 Force two-norm initial, final = 0.199499 3.94884e-12 Force max component initial, final = 0.173917 2.21627e-12 Final line search alpha, max atom move = 1 2.21627e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31809 | 0.31809 | 0.31809 | 0.0 | 85.27 Neigh | 0.0069063 | 0.0069063 | 0.0069063 | 0.0 | 1.85 Comm | 0.012192 | 0.012192 | 0.012192 | 0.0 | 3.27 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.12 Other | | 0.0353 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 85861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85861 -389.33768 -389.33768 -75.525578 -114.34014 -56.033702 -56.202894 -389.33768 0 85900 -389.33804 -389.33804 -3.2591074 -0.88026375 -3.0600185 -5.83704 -389.33804 0 86000 -389.33806 -389.33806 0.94151582 0.51456285 0.65944362 1.650541 -389.33806 0 86100 -389.33806 -389.33806 -0.26392276 -0.50818434 -0.58028824 0.29670431 -389.33806 0 86200 -389.33806 -389.33806 0.21227551 0.57869205 0.29611737 -0.23798287 -389.33806 0 86300 -389.33806 -389.33806 -0.0014722438 -0.0078015837 0.0030043555 0.00038049683 -389.33806 0 86400 -389.33806 -389.33806 7.1156537e-05 6.1727376e-05 8.863269e-05 6.3109545e-05 -389.33806 0 86500 -389.33806 -389.33806 1.2163134e-06 -2.3641816e-06 5.2983852e-07 5.4832833e-06 -389.33806 0 86600 -389.33806 -389.33806 -2.1299293e-08 -1.0437754e-07 1.6155161e-08 2.4324498e-08 -389.33806 0 86685 -389.33806 -389.33806 5.0746875e-10 -2.1308987e-09 -7.098923e-10 4.3631973e-09 -389.33806 0 Loop time of 0.643299 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337680293 -389.338057255 -389.338057255 Force two-norm initial, final = 0.178899 7.97549e-12 Force max component initial, final = 0.137764 5.25662e-12 Final line search alpha, max atom move = 1 5.25662e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53287 | 0.53287 | 0.53287 | 0.0 | 82.83 Neigh | 0.029066 | 0.029066 | 0.029066 | 0.0 | 4.52 Comm | 0.021512 | 0.021512 | 0.021512 | 0.0 | 3.34 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.05891 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 86685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86685 -389.35279 -389.35279 -87.30984 -110.76496 -52.699808 -98.464749 -389.35279 0 86700 -389.35307 -389.35307 3.8221982 24.754813 15.18112 -28.469338 -389.35307 0 86800 -389.35316 -389.35316 0.98737445 -0.34149921 2.3030076 1.0006149 -389.35316 0 86900 -389.35316 -389.35316 0.90187849 0.14871024 1.6434778 0.9134474 -389.35316 0 87000 -389.35316 -389.35316 0.42117227 0.82351101 0.055099684 0.38490613 -389.35316 0 87100 -389.35316 -389.35316 -0.034584374 -0.085403243 0.073063334 -0.091413212 -389.35316 0 87200 -389.35316 -389.35316 -0.0028293817 0.0087390103 -0.017839859 0.00061270393 -389.35316 0 87300 -389.35316 -389.35316 -0.0002626133 -0.0013847684 0.00063992222 -4.2993731e-05 -389.35316 0 87400 -389.35316 -389.35316 1.6998661e-06 2.4299487e-06 1.0541994e-06 1.6154501e-06 -389.35316 0 87500 -389.35316 -389.35316 -1.5990573e-07 -2.0534738e-07 -1.5684051e-07 -1.1752929e-07 -389.35316 0 87579 -389.35316 -389.35316 2.5375386e-09 3.8419254e-10 7.262625e-09 -3.4201753e-11 -389.35316 0 Loop time of 0.711972 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 = -389.352786159 -389.353164855 -389.353164855 Force two-norm initial, final = 0.197682 1.21524e-11 Force max component initial, final = 0.133435 8.74709e-12 Final line search alpha, max atom move = 1 8.74709e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5834 | 0.5834 | 0.5834 | 0.0 | 81.94 Neigh | 0.038645 | 0.038645 | 0.038645 | 0.0 | 5.43 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 3.35 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.06502 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 94 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 : 87579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87579 -389.36244 -389.36244 -48.658584 -44.080727 -38.098254 -63.796769 -389.36244 0 87600 -389.36254 -389.36254 -3.2480145 -1.7506985 -4.432528 -3.5608169 -389.36254 0 87700 -389.36256 -389.36256 2.5390245 5.488946 -0.10636912 2.2344967 -389.36256 0 87800 -389.36256 -389.36256 0.84330712 0.97609325 1.2913911 0.262437 -389.36256 0 87900 -389.36256 -389.36256 0.89803854 0.026744066 1.4729352 1.1944363 -389.36256 0 88000 -389.36256 -389.36256 -1.6526808e-05 -0.00091943952 -0.00049709804 0.0013669571 -389.36256 0 88100 -389.36256 -389.36256 2.7811579e-05 0.00023174622 -0.00068839489 0.00054008341 -389.36256 0 88200 -389.36256 -389.36256 -2.1508031e-06 -1.5092357e-06 1.3612551e-06 -6.3044287e-06 -389.36256 0 88300 -389.36256 -389.36256 9.0587801e-09 3.1842174e-08 1.178576e-08 -1.6451594e-08 -389.36256 0 88400 -389.36256 -389.36256 6.1544769e-09 2.3953358e-09 9.774554e-09 6.2935408e-09 -389.36256 0 88447 -389.36256 -389.36256 3.7955532e-09 3.4828022e-09 -1.0633037e-11 7.9144906e-09 -389.36256 0 Loop time of 0.710097 on 1 procs for 868 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 = -389.362443392 -389.362564242 -389.362564242 Force two-norm initial, final = 0.108446 1.05202e-11 Force max component initial, final = 0.0768403 9.53266e-12 Final line search alpha, max atom move = 1 9.53266e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59816 | 0.59816 | 0.59816 | 0.0 | 84.24 Neigh | 0.017389 | 0.017389 | 0.017389 | 0.0 | 2.45 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 3.23 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.12 Other | | 0.07059 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 88447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88447 -389.36122 -389.36122 17.898007 55.528606 -19.978939 18.144353 -389.36122 0 88500 -389.36123 -389.36123 -0.58021745 -0.56365552 -0.56607658 -0.61092023 -389.36123 0 88600 -389.36123 -389.36123 -0.31456142 -0.34896039 -0.25149746 -0.34322641 -389.36123 0 88700 -389.36123 -389.36123 -0.067185983 -0.080500607 -0.10646013 -0.014597217 -389.36123 0 88800 -389.36123 -389.36123 0.042757874 0.033356815 0.070546219 0.024370587 -389.36123 0 88900 -389.36123 -389.36123 -0.0090936152 -0.0062581837 -0.0081611618 -0.0128615 -389.36123 0 89000 -389.36123 -389.36123 -0.000380099 -0.00034743291 -0.00038149298 -0.0004113711 -389.36123 0 89100 -389.36123 -389.36123 -4.5639932e-05 -4.3889943e-05 -5.0857122e-05 -4.2172731e-05 -389.36123 0 89200 -389.36123 -389.36123 1.4234401e-07 1.1435774e-08 6.0282778e-07 -1.8723152e-07 -389.36123 0 89300 -389.36123 -389.36123 1.0240895e-08 -1.493757e-08 2.8901704e-08 1.6758551e-08 -389.36123 0 89400 -389.36123 -389.36123 -4.2109251e-09 -4.5014982e-09 -5.6615859e-09 -2.4696913e-09 -389.36123 0 89500 -389.36123 -389.36123 -2.3979603e-09 -2.5746397e-09 -3.9064793e-09 -7.1276189e-10 -389.36123 0 89590 -389.36123 -389.36123 1.5779915e-09 3.3510961e-09 1.320754e-09 6.2124551e-11 -389.36123 0 Loop time of 0.878292 on 1 procs for 1143 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361216955 -389.361229608 -389.361229608 Force two-norm initial, final = 0.074867 4.89328e-12 Force max component initial, final = 0.066875 4.0357e-12 Final line search alpha, max atom move = 1 4.0357e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7635 | 0.7635 | 0.7635 | 0.0 | 86.93 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 3.01 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.13 Other | | 0.08629 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 89590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89590 -389.34635 -389.34635 73.369911 133.92264 -8.3908083 94.577906 -389.34635 0 89600 -389.34657 -389.34657 9.5742802 10.361923 10.303617 8.0573004 -389.34657 0 89700 -389.34664 -389.34664 -2.4290819 -5.9326939 -0.37019661 -0.98435516 -389.34664 0 89800 -389.34664 -389.34664 -0.28249362 -0.089492111 -0.38989007 -0.36809868 -389.34664 0 89900 -389.34664 -389.34664 -0.58675039 -0.98081228 -0.050901323 -0.72853757 -389.34664 0 90000 -389.34664 -389.34664 -0.03376114 -0.048965455 -0.03146666 -0.020851305 -389.34664 0 90100 -389.34664 -389.34664 -0.0012896352 0.0064924864 -0.012434597 0.0020732046 -389.34664 0 90200 -389.34664 -389.34664 -6.8410576e-05 -6.9661785e-05 -4.8100895e-05 -8.7469046e-05 -389.34664 0 90201 -389.34664 -389.34664 0.001234964 0.001342932 0.0010681306 0.0012938293 -389.34664 0 Loop time of 0.471259 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346345655 -389.346640219 -389.346640219 Force two-norm initial, final = 0.203347 2.6581e-06 Force max component initial, final = 0.161293 1.61747e-06 Final line search alpha, max atom move = 1 1.61747e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3993 | 0.3993 | 0.3993 | 0.0 | 84.73 Neigh | 0.012279 | 0.012279 | 0.012279 | 0.0 | 2.61 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 3.10 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.04435 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 90201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90201 -389.31728 -389.31728 112.33383 179.32886 5.0700987 152.60252 -389.31728 0 90300 -389.31815 -389.31815 -1.4495573 -3.522994 -0.88951061 0.063832815 -389.31815 0 90400 -389.31815 -389.31815 -0.081115996 -0.1900258 -0.029254492 -0.024067692 -389.31815 0 90500 -389.31815 -389.31815 -0.0086214835 -0.0053137336 -0.015863011 -0.0046877058 -389.31815 0 90600 -389.31815 -389.31815 0.00015306546 -0.0027685851 0.00021164622 0.0030161352 -389.31815 0 90700 -389.31815 -389.31815 -4.5036422e-08 -9.3967875e-07 -4.7577961e-07 1.2803491e-06 -389.31815 0 90800 -389.31815 -389.31815 2.5709035e-08 2.6935388e-08 2.431414e-08 2.5877578e-08 -389.31815 0 90892 -389.31815 -389.31815 -1.2263869e-08 -1.314067e-08 -1.5892352e-08 -7.7585844e-09 -389.31815 0 Loop time of 0.532437 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317278182 -389.318146776 -389.318146776 Force two-norm initial, final = 0.296522 2.70619e-11 Force max component initial, final = 0.216012 1.91496e-11 Final line search alpha, max atom move = 1 1.91496e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45105 | 0.45105 | 0.45105 | 0.0 | 84.71 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 2.71 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 3.08 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.04984 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 90892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90892 -389.27332 -389.27332 141.83683 188.24147 23.513349 213.75566 -389.27332 0 90900 -389.27483 -389.27483 -13.091338 -37.191214 -3.6141852 1.5313836 -389.27483 0 91000 -389.27515 -389.27515 -0.072347653 -0.088841875 -0.23604272 0.10784164 -389.27515 0 91100 -389.27515 -389.27515 -0.010949488 -0.015290359 -0.020605541 0.0030474343 -389.27515 0 91200 -389.27515 -389.27515 -0.00030201108 7.921428e-05 -0.001094203 0.00010895547 -389.27515 0 91300 -389.27515 -389.27515 -1.3748859e-06 0.0002922257 -4.2987354e-05 -0.000253363 -389.27515 0 91400 -389.27515 -389.27515 5.4006901e-08 -2.857161e-08 6.0101277e-08 1.3049104e-07 -389.27515 0 91456 -389.27515 -389.27515 -6.185758e-09 5.795757e-09 1.2273612e-08 -3.6626643e-08 -389.27515 0 Loop time of 0.460606 on 1 procs for 564 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 = -389.273321182 -389.275153678 -389.275153678 Force two-norm initial, final = 0.370768 4.83127e-11 Force max component initial, final = 0.257543 4.413e-11 Final line search alpha, max atom move = 1 4.413e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38181 | 0.38181 | 0.38181 | 0.0 | 82.89 Neigh | 0.020304 | 0.020304 | 0.020304 | 0.0 | 4.41 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.14 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.12 Other | | 0.04333 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 91456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91456 -389.21405 -389.21405 138.21901 134.73846 44.789266 235.12929 -389.21405 0 91500 -389.21685 -389.21685 33.589443 35.109373 31.596684 34.062271 -389.21685 0 91600 -389.21693 -389.21693 -7.3216011 -10.203648 -12.823559 1.0624037 -389.21693 0 91700 -389.21694 -389.21694 -10.480346 -11.21498 -12.098007 -8.128051 -389.21694 0 91800 -389.21695 -389.21695 -0.1624291 0.19760184 1.0058413 -1.6907304 -389.21695 0 91900 -389.21695 -389.21695 0.12967468 0.20446819 -0.11337194 0.2979278 -389.21695 0 92000 -389.21695 -389.21695 0.0124248 0.015214701 0.016227912 0.0058317869 -389.21695 0 92060 -389.21695 -389.21695 0.024856558 0.020527785 0.02471852 0.02932337 -389.21695 0 Loop time of 0.626492 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 = -389.214051276 -389.216947194 -389.216947194 Force two-norm initial, final = 0.379629 5.84683e-05 Force max component initial, final = 0.283373 3.53405e-05 Final line search alpha, max atom move = 1 3.53405e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41579 | 0.41579 | 0.41579 | 0.0 | 66.37 Neigh | 0.13782 | 0.13782 | 0.13782 | 0.0 | 22.00 Comm | 0.024023 | 0.024023 | 0.024023 | 0.0 | 3.83 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.04815 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 293 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92060 -389.14025 -389.14025 103.08705 33.361722 60.15842 215.74099 -389.14025 0 92100 -389.14369 -389.14369 3.9302965 3.9800906 3.8060521 4.0047468 -389.14369 0 92200 -389.14372 -389.14372 0.2808615 0.077919049 0.66559924 0.099066217 -389.14372 0 92300 -389.14372 -389.14372 -0.22133698 -0.3287164 -0.011302634 -0.3239919 -389.14372 0 92400 -389.14372 -389.14372 0.43855702 0.51512261 0.49810623 0.30244222 -389.14372 0 92500 -389.14372 -389.14372 0.03701474 -0.125838 0.069690047 0.16719217 -389.14372 0 92600 -389.14372 -389.14372 0.012997101 0.007070128 0.025107372 0.0068138035 -389.14372 0 92700 -389.14372 -389.14372 0.0030243992 0.0024075083 0.0042569827 0.0024087066 -389.14372 0 92800 -389.14372 -389.14372 5.7404793e-06 -8.755247e-05 -0.00022236705 0.00032714096 -389.14372 0 92900 -389.14372 -389.14372 3.1973478e-09 8.0924707e-07 -3.6506703e-07 -4.34588e-07 -389.14372 0 93000 -389.14372 -389.14372 7.8745887e-09 1.1171578e-09 1.4879066e-08 7.6275428e-09 -389.14372 0 93043 -389.14372 -389.14372 -1.4615661e-10 4.4007689e-10 1.0995966e-09 -1.9781433e-09 -389.14372 0 Loop time of 0.785428 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140250965 -389.143724514 -389.143724514 Force two-norm initial, final = 0.347139 3.44427e-12 Force max component initial, final = 0.260073 2.38464e-12 Final line search alpha, max atom move = 1 2.38464e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66579 | 0.66579 | 0.66579 | 0.0 | 84.77 Neigh | 0.018815 | 0.018815 | 0.018815 | 0.0 | 2.40 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 3.09 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.12 Other | | 0.07537 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 93043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93043 -389.05355 -389.05355 104.22789 -33.916378 84.700191 261.89984 -389.05355 0 93100 -389.05774 -389.05774 7.176044 3.1322343 14.133667 4.2622313 -389.05774 0 93200 -389.05775 -389.05775 0.59202093 0.060059715 0.74688389 0.96911918 -389.05775 0 93300 -389.05775 -389.05775 0.35508443 1.0942024 -0.4426933 0.41374421 -389.05775 0 93400 -389.05775 -389.05775 -0.036973377 -0.041015552 -0.037709827 -0.032194752 -389.05775 0 93500 -389.05775 -389.05775 -0.00028868607 0.00036851939 -0.0010519641 -0.00018261352 -389.05775 0 93600 -389.05775 -389.05775 -4.1294984e-06 4.8745002e-06 -1.8545802e-05 1.282807e-06 -389.05775 0 93700 -389.05775 -389.05775 -2.0672616e-08 -1.5232089e-08 -9.2516278e-08 4.573052e-08 -389.05775 0 93800 -389.05775 -389.05775 1.1500426e-08 2.8286423e-08 3.1118963e-08 -2.4904108e-08 -389.05775 0 93860 -389.05775 -389.05775 -2.7495189e-09 -4.0893178e-09 -5.1966894e-09 1.0374504e-09 -389.05775 0 Loop time of 0.624676 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053551715 -389.057750727 -389.057750727 Force two-norm initial, final = 0.408846 8.534e-12 Force max component initial, final = 0.31578 6.26573e-12 Final line search alpha, max atom move = 1 6.26573e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5242 | 0.5242 | 0.5242 | 0.0 | 83.92 Neigh | 0.02191 | 0.02191 | 0.02191 | 0.0 | 3.51 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 3.21 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.05767 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 93860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93860 -388.95977 -388.95977 158.3437 -8.275 107.54199 375.76411 -388.95977 0 93900 -388.96469 -388.96469 9.0695091 17.447001 6.0776302 3.6838958 -388.96469 0 94000 -388.96478 -388.96478 0.20688101 -0.28441083 -0.26013148 1.1651854 -388.96478 0 94100 -388.96478 -388.96478 0.50134604 0.29848312 1.6605765 -0.4550215 -388.96478 0 94200 -388.96478 -388.96478 0.01230362 -0.090661082 -0.012407246 0.13997919 -388.96478 0 94300 -388.96478 -388.96478 0.00023651538 0.0012633134 -0.00032870239 -0.00022506485 -388.96478 0 94400 -388.96478 -388.96478 -1.9352611e-06 -1.7018922e-06 -1.7079327e-06 -2.3959584e-06 -388.96478 0 94500 -388.96478 -388.96478 -6.2417054e-08 -1.2350479e-07 9.2056226e-09 -7.295199e-08 -388.96478 0 94600 -388.96478 -388.96478 -3.2704274e-10 5.6712147e-10 -9.4108228e-09 7.8625731e-09 -388.96478 0 94700 -388.96478 -388.96478 -3.2093923e-09 -4.7116782e-09 -1.7546262e-09 -3.1618727e-09 -388.96478 0 94713 -388.96478 -388.96478 2.1267281e-09 2.2538652e-09 1.2901307e-09 2.8361883e-09 -388.96478 0 Loop time of 0.670218 on 1 procs for 853 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 = -388.959765128 -388.964784694 -388.964784694 Force two-norm initial, final = 0.531748 5.04643e-12 Force max component initial, final = 0.453171 3.4203e-12 Final line search alpha, max atom move = 1 3.4203e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55738 | 0.55738 | 0.55738 | 0.0 | 83.16 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 3.96 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 3.25 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.12 Other | | 0.06353 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 94713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94713 -388.86689 -388.86689 218.1158 46.853354 120.34651 487.14754 -388.86689 0 94800 -388.87265 -388.87265 5.1813013 20.286426 -11.94843 7.2059081 -388.87265 0 94900 -388.87269 -388.87269 0.48524932 -1.7095269 3.5782636 -0.41298874 -388.87269 0 95000 -388.8727 -388.8727 1.0737314 2.3855163 2.1799834 -1.3443054 -388.8727 0 95100 -388.8727 -388.8727 -0.20300737 0.27619521 -0.46841961 -0.41679772 -388.8727 0 95200 -388.8727 -388.8727 -0.46580945 -0.32412662 -0.4720309 -0.60127082 -388.8727 0 95300 -388.8727 -388.8727 -0.083478529 -0.0074275633 -0.14625265 -0.096755377 -388.8727 0 95400 -388.8727 -388.8727 -0.046970458 -0.0293808 -0.055738104 -0.055792472 -388.8727 0 95500 -388.8727 -388.8727 -0.0013716108 0.011766462 -0.00073797708 -0.015143317 -388.8727 0 95600 -388.8727 -388.8727 1.7547534e-05 1.5346783e-05 6.2057395e-06 3.1090081e-05 -388.8727 0 95700 -388.8727 -388.8727 3.3315053e-08 3.5454594e-08 2.9945e-08 3.4545564e-08 -388.8727 0 95749 -388.8727 -388.8727 4.9519945e-10 2.8511665e-09 7.6213148e-09 -8.9868829e-09 -388.8727 0 Loop time of 0.841171 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866888756 -388.872701198 -388.872701198 Force two-norm initial, final = 0.655963 1.98654e-11 Force max component initial, final = 0.587703 1.08415e-11 Final line search alpha, max atom move = 1 1.08415e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69746 | 0.69746 | 0.69746 | 0.0 | 82.92 Neigh | 0.037648 | 0.037648 | 0.037648 | 0.0 | 4.48 Comm | 0.026766 | 0.026766 | 0.026766 | 0.0 | 3.18 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.13 Other | | 0.07804 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 92 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 : 95749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95749 -388.78193 -388.78193 222.13117 60.090825 104.20405 502.09862 -388.78193 0 95800 -388.7874 -388.7874 13.778917 -6.6232328 53.491007 -5.5310237 -388.7874 0 95900 -388.78763 -388.78763 0.072959828 0.10339989 0.14890898 -0.033429394 -388.78763 0 96000 -388.78763 -388.78763 0.43720727 0.7024258 -0.13828018 0.74747619 -388.78763 0 96100 -388.78763 -388.78763 0.14145803 0.14611453 0.13893043 0.13932914 -388.78763 0 96200 -388.78763 -388.78763 0.059924402 0.077490639 0.024133475 0.078149091 -388.78763 0 96300 -388.78763 -388.78763 -0.0072910753 -0.0079572262 -0.006645578 -0.0072704216 -388.78763 0 96400 -388.78763 -388.78763 0.0018080579 0.0036028602 0.0027411745 -0.00091986104 -388.78763 0 96500 -388.78763 -388.78763 -0.00050818143 -0.0004551534 -0.00058239978 -0.0004869911 -388.78763 0 96600 -388.78763 -388.78763 -4.3107807e-07 -6.0777503e-07 -1.1220559e-06 4.3659668e-07 -388.78763 0 96690 -388.78763 -388.78763 -1.3726141e-08 1.0545189e-08 -2.9084818e-08 -2.2638796e-08 -388.78763 0 Loop time of 0.73377 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.78192696 -388.787633948 -388.787633948 Force two-norm initial, final = 0.664651 4.85033e-11 Force max component initial, final = 0.606036 3.51219e-11 Final line search alpha, max atom move = 1 3.51219e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6099 | 0.6099 | 0.6099 | 0.0 | 83.12 Neigh | 0.033281 | 0.033281 | 0.033281 | 0.0 | 4.54 Comm | 0.022964 | 0.022964 | 0.022964 | 0.0 | 3.13 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.12 Other | | 0.06657 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96690 -388.70777 -388.70777 199.10037 53.725527 78.009013 465.56657 -388.70777 0 96700 -388.71192 -388.71192 12.598311 10.523319 13.480244 13.791369 -388.71192 0 96800 -388.71333 -388.71333 -6.0831767 -6.8468693 -4.6354852 -6.7671755 -388.71333 0 96900 -388.71333 -388.71333 3.0753669 4.1992042 1.6867182 3.3401782 -388.71333 0 97000 -388.71334 -388.71334 0.2926061 -0.01795765 1.5515382 -0.65576226 -388.71334 0 97100 -388.71334 -388.71334 0.057210846 0.62025019 -0.31201174 -0.13660591 -388.71334 0 97200 -388.71334 -388.71334 0.03805335 -0.042252435 0.081382795 0.075029691 -388.71334 0 97300 -388.71334 -388.71334 0.057389151 0.077953613 -0.077995429 0.17220927 -388.71334 0 97400 -388.71334 -388.71334 0.0040519438 -0.082533543 0.071436248 0.023253126 -388.71334 0 97500 -388.71334 -388.71334 -3.0207343e-05 -9.9044539e-05 -0.00019212787 0.00020055038 -388.71334 0 97600 -388.71334 -388.71334 2.259129e-09 -3.361947e-07 -4.808553e-07 8.2382739e-07 -388.71334 0 97643 -388.71334 -388.71334 -7.4611211e-09 -1.6316668e-08 -3.0657371e-08 2.4590676e-08 -388.71334 0 Loop time of 0.757253 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707767062 -388.713337474 -388.713337474 Force two-norm initial, final = 0.612459 5.15651e-11 Force max component initial, final = 0.562239 3.70443e-11 Final line search alpha, max atom move = 1 3.70443e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62617 | 0.62617 | 0.62617 | 0.0 | 82.69 Neigh | 0.036423 | 0.036423 | 0.036423 | 0.0 | 4.81 Comm | 0.023928 | 0.023928 | 0.023928 | 0.0 | 3.16 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.12 Other | | 0.06967 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 85 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 : 97643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97643 -388.64884 -388.64884 244.38309 152.87498 83.152156 497.12213 -388.64884 0 97700 -388.65615 -388.65615 -3.4904256 -4.6872867 -3.0116813 -2.7723088 -388.65615 0 97800 -388.6565 -388.6565 -0.19908996 0.071777441 -0.48344569 -0.18560163 -388.6565 0 97900 -388.6565 -388.6565 0.011687626 0.26090631 -0.55706664 0.33122321 -388.6565 0 98000 -388.6565 -388.6565 -0.001478381 -0.0013590025 -0.0017873428 -0.0012887978 -388.6565 0 98100 -388.6565 -388.6565 5.9712611e-06 5.5033482e-06 5.9195296e-06 6.4909054e-06 -388.6565 0 98200 -388.6565 -388.6565 -6.2277885e-09 9.3070573e-09 -2.7909621e-08 -8.0801569e-11 -388.6565 0 98227 -388.6565 -388.6565 1.0438208e-09 1.1652998e-08 -3.299183e-09 -5.2223525e-09 -388.6565 0 Loop time of 0.486653 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 = -388.648840696 -388.656504763 -388.656504763 Force two-norm initial, final = 0.671459 1.79916e-11 Force max component initial, final = 0.600691 1.40925e-11 Final line search alpha, max atom move = 1 1.40925e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39008 | 0.39008 | 0.39008 | 0.0 | 80.15 Neigh | 0.036705 | 0.036705 | 0.036705 | 0.0 | 7.54 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 3.27 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.11 Other | | 0.04331 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 98227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98227 -388.61567 -388.61567 286.63326 288.748 110.39704 460.75475 -388.61567 0 98300 -388.62376 -388.62376 8.9484862 67.488783 -14.034861 -26.608463 -388.62376 0 98400 -388.62425 -388.62425 -0.040351415 -2.2610903 -0.79531737 2.9353534 -388.62425 0 98500 -388.62426 -388.62426 2.4777139 0.84546522 1.8383352 4.7493414 -388.62426 0 98600 -388.62426 -388.62426 -0.70308068 -0.69303226 -0.56341398 -0.85279579 -388.62426 0 98700 -388.62426 -388.62426 0.00016779864 -0.0077564892 0.0049377751 0.00332211 -388.62426 0 98800 -388.62426 -388.62426 2.0439344e-05 0.00013145483 -0.00060053752 0.00053040072 -388.62426 0 98900 -388.62426 -388.62426 1.7582247e-08 -2.4299581e-08 -2.5315953e-08 1.0236227e-07 -388.62426 0 99000 -388.62426 -388.62426 -9.0091247e-10 -6.3756478e-09 -1.0149451e-08 1.3822361e-08 -388.62426 0 99100 -388.62426 -388.62426 5.7915418e-10 -1.9084157e-10 9.084519e-10 1.0198522e-09 -388.62426 0 99200 -388.62426 -388.62426 2.5639749e-09 1.5021e-09 4.453292e-09 1.7365328e-09 -388.62426 0 99222 -388.62426 -388.62426 1.1669206e-09 7.5291669e-10 -1.763176e-10 2.9241627e-09 -388.62426 0 Loop time of 0.798828 on 1 procs for 995 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615666938 -388.624262008 -388.624262008 Force two-norm initial, final = 0.696851 3.78858e-12 Force max component initial, final = 0.557251 3.53669e-12 Final line search alpha, max atom move = 1 3.53669e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65954 | 0.65954 | 0.65954 | 0.0 | 82.56 Neigh | 0.038304 | 0.038304 | 0.038304 | 0.0 | 4.79 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 3.19 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.12 Other | | 0.07429 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 101 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 : 99222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99222 -388.60675 -388.60675 277.09125 353.2347 117.99587 360.04318 -388.60675 0 99300 -388.61129 -388.61129 91.448463 90.742781 94.227186 89.375423 -388.61129 0 99400 -388.61173 -388.61173 -9.5978124 -17.318581 -13.312223 1.8373664 -388.61173 0 99500 -388.61181 -388.61181 -3.6227053 -10.518389 -6.3891315 6.0394044 -388.61181 0 99600 -388.61183 -388.61183 -1.1476815 2.5203091 -2.2334048 -3.7299488 -388.61183 0 99700 -388.61183 -388.61183 -0.62193348 -0.52884266 -0.33702608 -0.99993169 -388.61183 0 99800 -388.61183 -388.61183 -0.19839487 -0.057456732 -0.3290968 -0.20863108 -388.61183 0 99900 -388.61183 -388.61183 -1.4703608 -1.4476082 -2.0741524 -0.88932175 -388.61183 0 100000 -388.61183 -388.61183 -0.029482149 0.50887973 0.11454576 -0.71187194 -388.61183 0 100100 -388.61183 -388.61183 -0.00022734156 0.0029788217 0.0018402494 -0.0055010958 -388.61183 0 100200 -388.61183 -388.61183 -8.6944812e-05 -9.7509896e-05 -0.00010225054 -6.1073995e-05 -388.61183 0 100300 -388.61183 -388.61183 2.3617506e-08 -2.6385476e-07 3.0986868e-07 2.4838596e-08 -388.61183 0 100400 -388.61183 -388.61183 -1.7117354e-09 -9.2657374e-09 -3.1111884e-09 7.2417197e-09 -388.61183 0 100500 -388.61183 -388.61183 2.221408e-10 -6.3767464e-10 6.8329367e-10 6.2080337e-10 -388.61183 0 100577 -388.61183 -388.61183 6.5938127e-09 5.929684e-09 6.4152783e-09 7.4364759e-09 -388.61183 0 Loop time of 1.17776 on 1 procs for 1355 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 = -388.606753162 -388.611829986 -388.611829986 Force two-norm initial, final = 0.641572 1.64175e-11 Force max component initial, final = 0.435965 9.00532e-12 Final line search alpha, max atom move = 1 9.00532e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86694 | 0.86694 | 0.86694 | 0.0 | 73.61 Neigh | 0.1709 | 0.1709 | 0.1709 | 0.0 | 14.51 Comm | 0.041809 | 0.041809 | 0.041809 | 0.0 | 3.55 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.10 Other | | 0.09663 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15379 ave 15379 max 15379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15379 Ave neighs/atom = 132.578 Neighbor list builds = 420 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100577 -388.60691 -388.60691 201.74261 297.44035 83.704647 224.08284 -388.60691 0 100600 -388.60837 -388.60837 -0.47813191 -10.603367 15.798182 -6.6292113 -388.60837 0 100700 -388.60873 -388.60873 -0.36515805 -3.3702843 -0.72063792 2.9954481 -388.60873 0 100800 -388.60873 -388.60873 0.078551165 0.12212247 0.16000319 -0.046472158 -388.60873 0 100900 -388.60873 -388.60873 0.14686989 0.12865184 0.22194376 0.09001407 -388.60873 0 101000 -388.60873 -388.60873 0.081442746 -0.18471073 0.16281225 0.26622672 -388.60873 0 101100 -388.60873 -388.60873 0.0075692533 0.0074718575 0.0094164178 0.0058194846 -388.60873 0 101200 -388.60873 -388.60873 0.00027104093 0.00057488612 0.00020718298 3.1053698e-05 -388.60873 0 101300 -388.60873 -388.60873 -2.6658074e-06 -1.9638747e-06 -3.5680668e-06 -2.4654807e-06 -388.60873 0 101400 -388.60873 -388.60873 -2.4729854e-07 -2.2233957e-07 -2.4923593e-07 -2.7032012e-07 -388.60873 0 101477 -388.60873 -388.60873 4.3971238e-09 3.821857e-09 3.0224335e-09 6.3470808e-09 -388.60873 0 Loop time of 0.711846 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606906931 -388.608731845 -388.608731845 Force two-norm initial, final = 0.469082 1.43098e-11 Force max component initial, final = 0.36053 7.69404e-12 Final line search alpha, max atom move = 1 7.69404e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60008 | 0.60008 | 0.60008 | 0.0 | 84.30 Neigh | 0.020272 | 0.020272 | 0.020272 | 0.0 | 2.85 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 3.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.12 Other | | 0.06804 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15387 ave 15387 max 15387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15387 Ave neighs/atom = 132.647 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 : 101477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101477 -388.60773 -388.60773 103.84672 171.59676 37.376365 102.56703 -388.60773 0 101500 -388.60802 -388.60802 4.9024561 6.3533218 -3.3906055 11.744652 -388.60802 0 101600 -388.60811 -388.60811 -0.36703549 0.96702442 -0.45186215 -1.6162687 -388.60811 0 101700 -388.60811 -388.60811 0.079526178 0.096807085 0.075892451 0.065878998 -388.60811 0 101800 -388.60811 -388.60811 0.00048813708 -0.0064166796 -8.8135117e-05 0.0079692259 -388.60811 0 101900 -388.60811 -388.60811 -4.9934263e-06 -3.9472807e-06 -3.6914681e-06 -7.3415301e-06 -388.60811 0 102000 -388.60811 -388.60811 -6.8800553e-09 6.9815796e-09 -3.3210814e-08 5.589068e-09 -388.60811 0 102082 -388.60811 -388.60811 -4.8972967e-10 -1.5816109e-09 4.7129343e-10 -3.5887159e-10 -388.60811 0 Loop time of 0.458665 on 1 procs for 605 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 = -388.607729728 -388.608112223 -388.608112223 Force two-norm initial, final = 0.248946 4.65602e-12 Force max component initial, final = 0.20813 1.91866e-12 Final line search alpha, max atom move = 1 1.91866e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38477 | 0.38477 | 0.38477 | 0.0 | 83.89 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 3.24 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 3.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.13 Other | | 0.04334 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 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 : 102082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102082 -388.60807 -388.60807 3.4425779 12.390345 -5.8156565 3.7530456 -388.60807 0 102100 -388.60807 -388.60807 1.0640957 0.44872066 1.4320337 1.3115327 -388.60807 0 102200 -388.60807 -388.60807 -0.0021602476 -0.0032427777 -0.0015400525 -0.0016979126 -388.60807 0 102300 -388.60807 -388.60807 -1.9194378e-06 -2.7766474e-06 1.0919569e-05 -1.3901235e-05 -388.60807 0 102400 -388.60807 -388.60807 -1.076103e-06 -1.701154e-06 -1.7449395e-06 2.1778445e-07 -388.60807 0 102462 -388.60807 -388.60807 -6.3266988e-09 -9.1074437e-09 -1.3792158e-08 3.9195053e-09 -388.60807 0 Loop time of 0.275733 on 1 procs for 380 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608065657 -388.608066261 -388.608066261 Force two-norm initial, final = 0.0172502 2.53318e-11 Force max component initial, final = 0.015033 1.67342e-11 Final line search alpha, max atom move = 1 1.67342e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23916 | 0.23916 | 0.23916 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008939 | 0.008939 | 0.008939 | 0.0 | 3.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.13 Other | | 0.02719 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15389 Ave neighs/atom = 132.664 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 : 102462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102462 -388.60831 -388.60831 -98.459299 -151.20401 -48.876641 -95.297245 -388.60831 0 102500 -388.60857 -388.60857 12.703605 11.775086 10.759298 15.57643 -388.60857 0 102600 -388.60864 -388.60864 -0.32256157 -2.9612837 -0.17078397 2.164383 -388.60864 0 102700 -388.60864 -388.60864 1.6505648 1.5678733 3.1220662 0.26175498 -388.60864 0 102800 -388.60864 -388.60864 -0.63252209 0.28107993 -0.60456844 -1.5740778 -388.60864 0 102900 -388.60864 -388.60864 -0.20389471 -0.43151879 -0.19298188 0.01281654 -388.60864 0 102943 -388.60864 -388.60864 0.012907076 -0.055795939 0.012535367 0.081981799 -388.60864 0 Loop time of 0.406758 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 = -388.608305285 -388.608641355 -388.608641355 Force two-norm initial, final = 0.226851 0.000123038 Force max component initial, final = 0.183455 9.94624e-05 Final line search alpha, max atom move = 1 9.94624e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32079 | 0.32079 | 0.32079 | 0.0 | 78.86 Neigh | 0.034397 | 0.034397 | 0.034397 | 0.0 | 8.46 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 3.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.12 Other | | 0.03675 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 102943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102943 -388.60989 -388.60989 -184.36904 -266.53666 -95.079681 -191.49079 -388.60989 0 103000 -388.61126 -388.61126 7.4136686 16.082804 -0.89514626 7.0533485 -388.61126 0 103100 -388.61135 -388.61135 3.1834694 2.8667835 3.5446104 3.1390143 -388.61135 0 103200 -388.61136 -388.61136 -1.6988278 -1.139196 -1.792752 -2.1645354 -388.61136 0 103300 -388.61137 -388.61137 0.76715382 0.78068448 0.75362068 0.7671563 -388.61137 0 103400 -388.61137 -388.61137 0.095301089 -0.1965679 0.22170127 0.26076989 -388.61137 0 103500 -388.61137 -388.61137 0.016931036 -0.02782784 0.047582595 0.031038353 -388.61137 0 103600 -388.61137 -388.61137 0.00095580497 0.00099199681 0.0011086953 0.0007667228 -388.61137 0 103700 -388.61137 -388.61137 -2.3958073e-05 -0.00016351669 -0.00011750402 0.00020914649 -388.61137 0 103800 -388.61137 -388.61137 -2.1958241e-07 2.6482579e-07 -1.8913409e-07 -7.3443892e-07 -388.61137 0 103900 -388.61137 -388.61137 -5.6195227e-08 -5.8034261e-08 -6.0708226e-08 -4.9843195e-08 -388.61137 0 104000 -388.61137 -388.61137 8.0654505e-11 2.3144995e-09 -2.1030848e-10 -1.8622275e-09 -388.61137 0 104026 -388.61137 -388.61137 2.0893467e-12 3.0140829e-10 -6.3686292e-10 3.4172266e-10 -388.61137 0 Loop time of 0.851383 on 1 procs for 1083 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609893316 -388.611366308 -388.611366308 Force two-norm initial, final = 0.419573 1.69693e-12 Force max component initial, final = 0.32329 7.71932e-13 Final line search alpha, max atom move = 1 7.71932e-13 Iterations, force evaluations = 1083 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72003 | 0.72003 | 0.72003 | 0.0 | 84.57 Neigh | 0.019435 | 0.019435 | 0.019435 | 0.0 | 2.28 Comm | 0.027961 | 0.027961 | 0.027961 | 0.0 | 3.28 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.13 Other | | 0.08264 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 104026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104026 -388.61767 -388.61767 -234.49229 -294.65675 -141.71727 -267.10286 -388.61767 0 104100 -388.62086 -388.62086 -21.310408 -30.813058 -8.081831 -25.036336 -388.62086 0 104200 -388.62107 -388.62107 19.315294 10.510996 9.5629001 37.871986 -388.62107 0 104300 -388.62113 -388.62113 1.7179455 1.0702928 1.1857605 2.8977833 -388.62113 0 104400 -388.62114 -388.62114 -1.4146958 -2.138826 -0.8174689 -1.2877926 -388.62114 0 104500 -388.62114 -388.62114 -0.66870818 -0.52180983 -0.82772206 -0.65659266 -388.62114 0 104600 -388.62114 -388.62114 -0.077479622 -0.25063471 0.1751651 -0.15696926 -388.62114 0 104700 -388.62114 -388.62114 -0.30189425 -0.22974498 -0.35685329 -0.31908449 -388.62114 0 104800 -388.62114 -388.62114 -0.037623012 -0.038556865 -0.039525592 -0.034786578 -388.62114 0 104900 -388.62114 -388.62114 -3.9800179e-05 -2.4299597e-05 5.7962024e-06 -0.00010089714 -388.62114 0 105000 -388.62114 -388.62114 -1.5537457e-07 5.2420537e-07 -1.2038605e-07 -8.6994303e-07 -388.62114 0 105100 -388.62114 -388.62114 -8.3906639e-09 -3.1460049e-08 -1.4147183e-09 7.7027757e-09 -388.62114 0 105200 -388.62114 -388.62114 -2.2918862e-08 -4.7086456e-08 -3.6627654e-09 -1.8007364e-08 -388.62114 0 105229 -388.62114 -388.62114 1.2599808e-08 1.1683786e-08 1.3147952e-08 1.2967687e-08 -388.62114 0 Loop time of 1.00604 on 1 procs for 1203 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 = -388.617667765 -388.621140205 -388.621140205 Force two-norm initial, final = 0.522677 3.7008e-11 Force max component initial, final = 0.357182 1.59232e-11 Final line search alpha, max atom move = 1 1.59232e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77679 | 0.77679 | 0.77679 | 0.0 | 77.21 Neigh | 0.10312 | 0.10312 | 0.10312 | 0.0 | 10.25 Comm | 0.036332 | 0.036332 | 0.036332 | 0.0 | 3.61 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.12 Other | | 0.08834 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 267 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 : 105229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105229 -388.63927 -388.63927 -244.24196 -238.30541 -165.19951 -329.22094 -388.63927 0 105300 -388.64561 -388.64561 2.9395393 6.2593728 4.6078664 -2.0486214 -388.64561 0 105400 -388.64604 -388.64604 0.038251367 -0.086936981 -0.121654 0.32334508 -388.64604 0 105500 -388.64604 -388.64604 -0.21439862 -0.92832847 0.066948721 0.21818387 -388.64604 0 105600 -388.64604 -388.64604 -0.0018157038 -0.0044274133 0.017036622 -0.01805632 -388.64604 0 105700 -388.64604 -388.64604 -0.00036349689 -0.00051810839 -0.00031473113 -0.00025765116 -388.64604 0 105731 -388.64604 -388.64604 0.00041917068 -0.00046042805 0.0011624472 0.00055549293 -388.64604 0 Loop time of 0.42493 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 = -388.639268889 -388.646043065 -388.646043065 Force two-norm initial, final = 0.55196 1.67051e-06 Force max component initial, final = 0.398734 1.40622e-06 Final line search alpha, max atom move = 1 1.40622e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32403 | 0.32403 | 0.32403 | 0.0 | 76.25 Neigh | 0.048277 | 0.048277 | 0.048277 | 0.0 | 11.36 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 3.63 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.11 Other | | 0.03661 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105731 -388.68598 -388.68598 -265.0064 -167.42239 -153.71737 -473.87943 -388.68598 0 105800 -388.69645 -388.69645 -63.44791 -33.691208 -38.71984 -117.93268 -388.69645 0 105900 -388.69761 -388.69761 -32.645606 -21.195041 -23.754041 -52.987736 -388.69761 0 106000 -388.69781 -388.69781 -15.8842 -11.309864 -12.458672 -23.884064 -388.69781 0 106100 -388.69783 -388.69783 0.67687477 0.66840796 0.67967125 0.6825451 -388.69783 0 106200 -388.69784 -388.69784 0.0011139736 0.16616265 -0.53871208 0.37589135 -388.69784 0 106300 -388.69784 -388.69784 -0.00032524825 -0.001841625 0.0028620075 -0.0019961273 -388.69784 0 106400 -388.69784 -388.69784 -1.3999435e-05 0.00033170958 -0.00015101262 -0.00022269527 -388.69784 0 106500 -388.69784 -388.69784 -1.8869451e-06 1.7538241e-06 -3.9004971e-06 -3.5141622e-06 -388.69784 0 106600 -388.69784 -388.69784 8.154138e-09 2.405251e-09 1.1803276e-08 1.0253887e-08 -388.69784 0 106644 -388.69784 -388.69784 5.2577836e-09 7.753119e-09 1.0672257e-09 6.9530062e-09 -388.69784 0 Loop time of 0.878787 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.685975167 -388.697837461 -388.697837461 Force two-norm initial, final = 0.664294 1.41775e-11 Force max component initial, final = 0.573261 9.36511e-12 Final line search alpha, max atom move = 1 9.36511e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62245 | 0.62245 | 0.62245 | 0.0 | 70.83 Neigh | 0.14879 | 0.14879 | 0.14879 | 0.0 | 16.93 Comm | 0.03336 | 0.03336 | 0.03336 | 0.0 | 3.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.07315 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 363 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106644 -388.76648 -388.76648 -271.60613 -90.420193 -123.42084 -600.97737 -388.76648 0 106700 -388.77542 -388.77542 -34.591453 -37.900605 -25.87992 -39.993834 -388.77542 0 106800 -388.77605 -388.77605 5.028095 1.2345316 5.7358444 8.1139091 -388.77605 0 106900 -388.77605 -388.77605 0.0064996966 0.75074068 -0.42158992 -0.30965167 -388.77605 0 107000 -388.77605 -388.77605 -0.21477584 2.019415 -0.93349475 -1.7302478 -388.77605 0 107100 -388.77605 -388.77605 0.049995584 0.029331093 0.051973248 0.068682411 -388.77605 0 107200 -388.77605 -388.77605 0.017961289 -0.014893194 0.020720969 0.048056092 -388.77605 0 107300 -388.77605 -388.77605 0.00072626023 0.0019243453 -0.0031695238 0.0034239592 -388.77605 0 107322 -388.77605 -388.77605 0.00030191149 0.00052877915 -0.0006393923 0.0010163476 -388.77605 0 Loop time of 0.546748 on 1 procs for 678 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.766480832 -388.776053626 -388.776053626 Force two-norm initial, final = 0.779384 3.76187e-06 Force max component initial, final = 0.72601 1.22812e-06 Final line search alpha, max atom move = 1 1.22812e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44428 | 0.44428 | 0.44428 | 0.0 | 81.26 Neigh | 0.032361 | 0.032361 | 0.032361 | 0.0 | 5.92 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 3.48 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.13 Other | | 0.05027 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 107322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107322 -388.86448 -388.86448 -293.42228 -81.24189 -128.32239 -670.70255 -388.86448 0 107400 -388.87284 -388.87284 -9.1250504 -18.110864 -2.2731958 -6.9910916 -388.87284 0 107500 -388.87328 -388.87328 3.6142695 -1.8974529 6.1794118 6.5608496 -388.87328 0 107600 -388.87328 -388.87328 1.4669754 1.5134806 -0.30482332 3.1922688 -388.87328 0 107700 -388.87329 -388.87329 0.035342284 0.083084629 0.18882098 -0.16587875 -388.87329 0 107800 -388.87329 -388.87329 0.0021030304 -0.0015778321 -0.0053844268 0.01327135 -388.87329 0 107900 -388.87329 -388.87329 -0.014375749 -0.014205422 -0.012534303 -0.016387521 -388.87329 0 108000 -388.87329 -388.87329 3.77683e-05 5.8750726e-05 5.5573207e-05 -1.019033e-06 -388.87329 0 108100 -388.87329 -388.87329 -8.8613834e-08 -8.4671765e-08 -8.4391869e-08 -9.6777868e-08 -388.87329 0 108200 -388.87329 -388.87329 1.2137221e-10 -7.4541684e-09 6.7182235e-09 1.1000615e-09 -388.87329 0 108300 -388.87329 -388.87329 2.0361374e-09 1.2408414e-09 2.6308619e-09 2.2367088e-09 -388.87329 0 108305 -388.87329 -388.87329 -1.8518081e-09 -4.0518338e-09 -4.2630198e-10 -1.0772885e-09 -388.87329 0 Loop time of 0.83773 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864476261 -388.873286004 -388.873286004 Force two-norm initial, final = 0.863578 5.90563e-12 Force max component initial, final = 0.809467 4.88516e-12 Final line search alpha, max atom move = 1 4.88516e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66905 | 0.66905 | 0.66905 | 0.0 | 79.86 Neigh | 0.060816 | 0.060816 | 0.060816 | 0.0 | 7.26 Comm | 0.028911 | 0.028911 | 0.028911 | 0.0 | 3.45 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.11 Other | | 0.07777 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 156 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 : 108305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108305 -388.97621 -388.97621 -314.1461 -82.231033 -137.01555 -723.19171 -388.97621 0 108400 -388.98481 -388.98481 -47.561072 -35.727222 -28.139164 -78.816831 -388.98481 0 108500 -388.98507 -388.98507 -10.31323 -16.246717 -16.34963 1.6566567 -388.98507 0 108600 -388.98512 -388.98512 -8.1306938 -11.57314 -11.441692 -1.3772487 -388.98512 0 108700 -388.98513 -388.98513 6.5767865 0.35088714 10.75504 8.6244322 -388.98513 0 108800 -388.98513 -388.98513 -0.04223873 -0.13644258 0.031603826 -0.021877437 -388.98513 0 108900 -388.98513 -388.98513 1.041944e-05 0.00011672545 0.00012653207 -0.0002119992 -388.98513 0 109000 -388.98513 -388.98513 2.9126342e-05 4.0855668e-05 8.5881656e-06 3.7935192e-05 -388.98513 0 109100 -388.98513 -388.98513 -2.449333e-08 -1.5980872e-08 -4.0567881e-08 -1.6931237e-08 -388.98513 0 109200 -388.98513 -388.98513 3.1104612e-10 1.1105022e-10 2.1568564e-10 6.0640251e-10 -388.98513 0 109300 -388.98513 -388.98513 -1.6197389e-09 -1.7881361e-09 2.0421443e-09 -5.113225e-09 -388.98513 0 109308 -388.98513 -388.98513 -5.3285964e-10 -1.1637177e-09 -1.2609869e-10 -3.0876248e-10 -388.98513 0 Loop time of 0.967615 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976206722 -388.985134196 -388.985134196 Force two-norm initial, final = 0.931621 1.85398e-12 Force max component initial, final = 0.872139 1.40208e-12 Final line search alpha, max atom move = 1 1.40208e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6433 | 0.6433 | 0.6433 | 0.0 | 66.48 Neigh | 0.21096 | 0.21096 | 0.21096 | 0.0 | 21.80 Comm | 0.037844 | 0.037844 | 0.037844 | 0.0 | 3.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.09 Other | | 0.07439 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 550 Dangerous builds = 500 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109308 -389.09761 -389.09761 -301.34373 -55.630528 -117.90071 -730.49994 -389.09761 0 109400 -389.10628 -389.10628 13.200341 14.478156 27.323574 -2.2007063 -389.10628 0 109500 -389.10635 -389.10635 -0.98604351 -1.3602645 -1.4496916 -0.14817451 -389.10635 0 109600 -389.10635 -389.10635 -0.81281718 -0.30206982 -0.44921874 -1.687163 -389.10635 0 109700 -389.10635 -389.10635 -0.24017677 1.5328887 -0.77988105 -1.4735379 -389.10635 0 109800 -389.10635 -389.10635 0.37875762 0.34102159 0.48808127 0.30717 -389.10635 0 109900 -389.10635 -389.10635 0.00026045534 -0.047882852 0.0560116 -0.0073473814 -389.10635 0 110000 -389.10635 -389.10635 0.099338183 0.064849146 0.13017591 0.10298949 -389.10635 0 110100 -389.10635 -389.10635 -0.018294397 -0.016395732 -0.019732532 -0.018754927 -389.10635 0 110200 -389.10635 -389.10635 -1.3279556e-05 -1.6723981e-05 -9.1479381e-06 -1.3966749e-05 -389.10635 0 110300 -389.10635 -389.10635 -1.5280977e-07 -1.5817585e-06 1.0542347e-06 6.9094524e-08 -389.10635 0 110400 -389.10635 -389.10635 -2.109707e-07 2.2475599e-07 -7.7944757e-07 -7.8220519e-08 -389.10635 0 110500 -389.10635 -389.10635 3.5922364e-10 5.1476915e-09 1.3282556e-09 -5.3982762e-09 -389.10635 0 110582 -389.10635 -389.10635 6.3797309e-09 5.6945183e-09 1.1462598e-08 1.9820766e-09 -389.10635 0 Loop time of 0.986641 on 1 procs for 1274 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 = -389.097612927 -389.106352349 -389.106352349 Force two-norm initial, final = 0.937924 1.59646e-11 Force max component initial, final = 0.880362 1.38074e-11 Final line search alpha, max atom move = 1 1.38074e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81047 | 0.81047 | 0.81047 | 0.0 | 82.14 Neigh | 0.050669 | 0.050669 | 0.050669 | 0.0 | 5.14 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 3.25 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.13 Other | | 0.09192 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 110582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110582 -389.22152 -389.22152 -260.84412 -32.811694 -75.604966 -674.11571 -389.22152 0 110600 -389.22843 -389.22843 141.43045 135.49695 134.55165 154.24276 -389.22843 0 110700 -389.22908 -389.22908 -10.942079 -23.393 -18.802292 9.3690555 -389.22908 0 110800 -389.22914 -389.22914 -0.64251381 -7.6776066 -8.4874296 14.237495 -389.22914 0 110900 -389.22916 -389.22916 1.7672528 0.73705032 0.36966933 4.1950388 -389.22916 0 111000 -389.22916 -389.22916 0.47631314 0.51630211 0.29203171 0.6206056 -389.22916 0 111100 -389.22916 -389.22916 0.21928641 0.22060876 0.25348299 0.18376749 -389.22916 0 111200 -389.22916 -389.22916 0.0030435575 0.10189185 -0.031511049 -0.061250128 -389.22916 0 111300 -389.22916 -389.22916 -0.38966174 -0.37104034 -0.51179363 -0.28615125 -389.22916 0 111400 -389.22916 -389.22916 -0.00093848262 0.0016026517 0.0062218107 -0.01063991 -389.22916 0 111500 -389.22916 -389.22916 -0.00016902605 -0.00017694299 -0.00022310904 -0.00010702612 -389.22916 0 111600 -389.22916 -389.22916 8.3640895e-05 5.6552564e-05 5.8635802e-05 0.00013573432 -389.22916 0 111700 -389.22916 -389.22916 3.0287865e-07 1.4578944e-06 2.5885548e-07 -8.0811398e-07 -389.22916 0 111732 -389.22916 -389.22916 -6.3958984e-08 -9.783308e-08 -5.1512176e-08 -4.2531698e-08 -389.22916 0 Loop time of 1.03423 on 1 procs for 1150 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221518479 -389.229162285 -389.229162285 Force two-norm initial, final = 0.866231 1.43347e-10 Force max component initial, final = 0.811971 1.17759e-10 Final line search alpha, max atom move = 1 1.17759e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77148 | 0.77148 | 0.77148 | 0.0 | 74.59 Neigh | 0.1352 | 0.1352 | 0.1352 | 0.0 | 13.07 Comm | 0.036677 | 0.036677 | 0.036677 | 0.0 | 3.55 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.11 Other | | 0.08953 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 335 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111732 -389.33841 -389.33841 -229.91153 -72.810456 -27.227468 -589.69667 -389.33841 0 111800 -389.34462 -389.34462 -4.5182898 18.016889 -8.4967241 -23.075034 -389.34462 0 111900 -389.34467 -389.34467 -0.67235418 0.27914603 3.2537718 -5.5499804 -389.34467 0 112000 -389.34467 -389.34467 -1.3811414 -1.4812505 -0.95652033 -1.7056535 -389.34467 0 112100 -389.34467 -389.34467 -0.002544324 -0.00055139312 -0.014628992 0.0075474137 -389.34467 0 112200 -389.34467 -389.34467 -0.019696699 -0.017707223 -0.020215979 -0.021166894 -389.34467 0 112271 -389.34467 -389.34467 0.00011091047 0.00036524523 0.00039974096 -0.00043225478 -389.34467 0 Loop time of 0.43222 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338414512 -389.344673737 -389.344673737 Force two-norm initial, final = 0.765423 8.59668e-07 Force max component initial, final = 0.710013 5.20576e-07 Final line search alpha, max atom move = 1 5.20576e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34248 | 0.34248 | 0.34248 | 0.0 | 79.24 Neigh | 0.035478 | 0.035478 | 0.035478 | 0.0 | 8.21 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 3.36 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.11 Other | | 0.03915 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 112271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112271 -389.4405 -389.4405 -202.49939 -132.80285 13.987726 -488.68305 -389.4405 0 112300 -389.44484 -389.44484 -49.972634 -39.851409 -42.56767 -67.498824 -389.44484 0 112400 -389.44503 -389.44503 4.5175742 4.7530075 3.0315251 5.7681898 -389.44503 0 112500 -389.44503 -389.44503 -1.2202675 -2.1478548 0.089928411 -1.602876 -389.44503 0 112600 -389.44503 -389.44503 -0.57956918 -0.18613017 -0.83719241 -0.71538495 -389.44503 0 112700 -389.44503 -389.44503 0.012350536 0.012769488 0.011970672 0.01231145 -389.44503 0 112759 -389.44503 -389.44503 0.0001096266 0.00041688519 -0.0010724561 0.0009844507 -389.44503 0 Loop time of 0.396273 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440502667 -389.445034479 -389.445034479 Force two-norm initial, final = 0.653669 2.26379e-06 Force max component initial, final = 0.588215 1.29041e-06 Final line search alpha, max atom move = 1 1.29041e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.324 | 0.324 | 0.324 | 0.0 | 81.76 Neigh | 0.021555 | 0.021555 | 0.021555 | 0.0 | 5.44 Comm | 0.012852 | 0.012852 | 0.012852 | 0.0 | 3.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.11 Other | | 0.03732 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 112759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112759 -389.52091 -389.52091 -161.38868 -167.2773 41.213938 -358.10266 -389.52091 0 112800 -389.52363 -389.52363 -29.996215 -40.594549 -33.532099 -15.861995 -389.52363 0 112900 -389.52368 -389.52368 5.8931401 6.6642061 5.9463017 5.0689125 -389.52368 0 113000 -389.52368 -389.52368 -0.60761828 -0.7163583 -0.4157852 -0.69071133 -389.52368 0 113100 -389.52368 -389.52368 0.24229211 0.20638 0.45177694 0.068719385 -389.52368 0 113200 -389.52368 -389.52368 -0.0097671106 -0.060404936 0.0045249101 0.026578695 -389.52368 0 113300 -389.52368 -389.52368 0.00089584467 0.00099747794 0.00077137459 0.00091868149 -389.52368 0 113400 -389.52368 -389.52368 -6.9005273e-07 -4.6840286e-06 1.5038022e-05 -1.2424152e-05 -389.52368 0 113500 -389.52368 -389.52368 2.9576906e-08 6.9085007e-08 4.16194e-07 -3.9654829e-07 -389.52368 0 113600 -389.52368 -389.52368 -1.2062302e-09 -8.4886113e-10 -2.12924e-09 -6.4058955e-10 -389.52368 0 113601 -389.52368 -389.52368 4.74365e-09 7.231271e-09 3.4733006e-10 6.6523489e-09 -389.52368 0 Loop time of 0.635848 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520914183 -389.523678192 -389.523678192 Force two-norm initial, final = 0.512678 1.25314e-11 Force max component initial, final = 0.430937 8.70087e-12 Final line search alpha, max atom move = 1 8.70087e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52927 | 0.52927 | 0.52927 | 0.0 | 83.24 Neigh | 0.025445 | 0.025445 | 0.025445 | 0.0 | 4.00 Comm | 0.020306 | 0.020306 | 0.020306 | 0.0 | 3.19 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.05992 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 113601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113601 -389.57608 -389.57608 -108.13765 -157.60807 52.576558 -219.38144 -389.57608 0 113700 -389.5773 -389.5773 0.095248731 -0.27019128 1.7522135 -1.196276 -389.5773 0 113800 -389.57731 -389.57731 2.7904451 4.5435397 2.931299 0.89649664 -389.57731 0 113900 -389.57731 -389.57731 -0.0072729446 -0.43404381 0.52861749 -0.11639252 -389.57731 0 114000 -389.57731 -389.57731 0.011216257 -0.22940381 0.089140362 0.17391222 -389.57731 0 114100 -389.57731 -389.57731 0.016517838 0.016198525 0.013549364 0.019805626 -389.57731 0 114200 -389.57731 -389.57731 -0.0011949401 -0.00013053402 -0.0034301001 -2.4186152e-05 -389.57731 0 114300 -389.57731 -389.57731 1.2531777e-06 -2.2491417e-06 1.448404e-05 -8.4753654e-06 -389.57731 0 114400 -389.57731 -389.57731 -8.9026934e-08 -1.7819615e-07 1.4370468e-07 -2.3258933e-07 -389.57731 0 114500 -389.57731 -389.57731 1.6547972e-08 2.3912251e-08 8.0960737e-09 1.7635592e-08 -389.57731 0 114600 -389.57731 -389.57731 5.5535861e-09 7.629328e-09 -1.8891375e-10 9.220344e-09 -389.57731 0 114620 -389.57731 -389.57731 1.296259e-09 1.7202301e-09 2.0868843e-09 8.1662718e-11 -389.57731 0 Loop time of 0.753844 on 1 procs for 1019 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576077238 -389.577308395 -389.577308395 Force two-norm initial, final = 0.352604 5.77239e-12 Force max component initial, final = 0.263951 2.51005e-12 Final line search alpha, max atom move = 1 2.51005e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6425 | 0.6425 | 0.6425 | 0.0 | 85.23 Neigh | 0.014109 | 0.014109 | 0.014109 | 0.0 | 1.87 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 3.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.13 Other | | 0.07273 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 114620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114620 -389.60587 -389.60587 -35.164641 -95.872694 57.650315 -67.271543 -389.60587 0 114700 -389.60606 -389.60606 -1.1074504 -1.023839 -1.7236917 -0.57482038 -389.60606 0 114800 -389.60606 -389.60606 -0.40501758 0.19881296 -0.81655932 -0.59730639 -389.60606 0 114900 -389.60606 -389.60606 0.99912006 1.3794403 1.041029 0.57689089 -389.60606 0 115000 -389.60606 -389.60606 -0.724475 -0.91969681 -0.3754014 -0.87832679 -389.60606 0 115100 -389.60606 -389.60606 -0.00059793352 -0.00073869297 -0.00071542678 -0.00033968082 -389.60606 0 115200 -389.60606 -389.60606 -1.1460825e-05 -1.0706823e-05 -1.251764e-05 -1.1158012e-05 -389.60606 0 115300 -389.60606 -389.60606 7.7498346e-08 9.8777209e-08 7.21816e-08 6.153623e-08 -389.60606 0 115400 -389.60606 -389.60606 -1.2927359e-08 -1.1620699e-08 -1.8531113e-08 -8.6302656e-09 -389.60606 0 115405 -389.60606 -389.60606 -2.0540067e-08 -3.2040899e-08 -1.091782e-08 -1.8661481e-08 -389.60606 0 Loop time of 0.562627 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605866441 -389.606063406 -389.606063406 Force two-norm initial, final = 0.164559 4.68915e-11 Force max component initial, final = 0.115335 3.85478e-11 Final line search alpha, max atom move = 1 3.85478e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48255 | 0.48255 | 0.48255 | 0.0 | 85.77 Neigh | 0.0074911 | 0.0074911 | 0.0074911 | 0.0 | 1.33 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.13 Other | | 0.05416 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 115405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115405 -389.61186 -389.61186 5.2209412 -47.900632 54.40179 9.1616658 -389.61186 0 115500 -389.61187 -389.61187 0.0014598622 -0.0071249966 0.0075370525 0.0039675307 -389.61187 0 115527 -389.61187 -389.61187 0.0011390871 0.00027483541 -0.00076571583 0.0039081417 -389.61187 0 Loop time of 0.085969 on 1 procs for 122 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 = -389.611864336 -389.61187141 -389.61187141 Force two-norm initial, final = 0.0880468 5.73705e-06 Force max component initial, final = 0.0654421 4.70126e-06 Final line search alpha, max atom move = 1 4.70126e-06 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074809 | 0.074809 | 0.074809 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026491 | 0.0026491 | 0.0026491 | 0.0 | 3.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.13 Other | | 0.008375 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 115527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115527 -389.59372 -389.59372 23.586529 7.0170396 21.196795 42.545752 -389.59372 0 115600 -389.59379 -389.59379 -0.42870138 -0.35093251 -0.61025432 -0.3249173 -389.59379 0 115700 -389.59379 -389.59379 -0.043020579 -0.059053085 -0.088870664 0.018862012 -389.59379 0 115800 -389.59379 -389.59379 0.00012457585 0.010803349 0.0044145455 -0.014844167 -389.59379 0 115900 -389.59379 -389.59379 4.3719371e-05 -0.00077657481 0.00093923304 -3.1500122e-05 -389.59379 0 116000 -389.59379 -389.59379 9.283101e-08 -8.7121679e-07 -5.9224194e-07 1.7419518e-06 -389.59379 0 116100 -389.59379 -389.59379 3.3327886e-10 -5.7091984e-08 1.7666575e-08 4.0425246e-08 -389.59379 0 116155 -389.59379 -389.59379 -1.2529624e-08 -1.5013523e-08 -1.1782592e-08 -1.0792758e-08 -389.59379 0 Loop time of 0.481515 on 1 procs for 628 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 = -389.593724899 -389.593793951 -389.593793951 Force two-norm initial, final = 0.0654303 3.049e-11 Force max component initial, final = 0.0511804 1.80613e-11 Final line search alpha, max atom move = 1 1.80613e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41095 | 0.41095 | 0.41095 | 0.0 | 85.34 Neigh | 0.0067666 | 0.0067666 | 0.0067666 | 0.0 | 1.41 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 3.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.04802 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116155 -389.57604 -389.57604 60.58701 -9.3361571 79.886187 111.211 -389.57604 0 116200 -389.57624 -389.57624 3.5148699 1.7244668 8.5126978 0.307445 -389.57624 0 116300 -389.57624 -389.57624 -0.039564906 -0.16820681 -0.27481548 0.32432757 -389.57624 0 116400 -389.57624 -389.57624 0.36190466 0.4592111 0.44996333 0.17653955 -389.57624 0 116500 -389.57624 -389.57624 -0.0048685893 -0.0034552683 -0.0032081641 -0.0079423354 -389.57624 0 116600 -389.57624 -389.57624 -6.4231011e-05 -4.2481949e-05 -8.5625557e-05 -6.4585528e-05 -389.57624 0 116700 -389.57624 -389.57624 2.7288558e-08 3.0732899e-08 8.5135164e-08 -3.4002388e-08 -389.57624 0 116800 -389.57624 -389.57624 6.7050601e-09 6.7100922e-09 5.2673622e-09 8.137726e-09 -389.57624 0 116893 -389.57624 -389.57624 -4.8640184e-09 -4.896171e-09 -4.9257865e-09 -4.7700977e-09 -389.57624 0 Loop time of 0.555306 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576035442 -389.576244683 -389.576244683 Force two-norm initial, final = 0.172344 1.27661e-11 Force max component initial, final = 0.133785 5.92571e-12 Final line search alpha, max atom move = 1 5.92571e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47378 | 0.47378 | 0.47378 | 0.0 | 85.32 Neigh | 0.010379 | 0.010379 | 0.010379 | 0.0 | 1.87 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 3.09 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.13 Other | | 0.05315 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 116893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116893 -389.54225 -389.54225 39.504946 -55.739732 80.64996 93.60461 -389.54225 0 116900 -389.54252 -389.54252 -0.47595234 -1.0284667 -5.9593704 5.5599801 -389.54252 0 117000 -389.54256 -389.54256 3.2121456 2.450677 2.1421957 5.0435641 -389.54256 0 117100 -389.54256 -389.54256 1.160435 0.62118885 1.075645 1.7844712 -389.54256 0 117200 -389.54256 -389.54256 0.40382435 1.0614616 -0.17344791 0.32345935 -389.54256 0 117300 -389.54256 -389.54256 0.12316988 0.14691137 0.071442193 0.15115608 -389.54256 0 117400 -389.54256 -389.54256 -0.0054898625 -0.0059854751 -0.0053883925 -0.0050957199 -389.54256 0 117500 -389.54256 -389.54256 6.2359512e-06 -1.7527786e-06 -1.9331884e-05 3.9792516e-05 -389.54256 0 117600 -389.54256 -389.54256 -2.8537195e-08 5.3403049e-09 -3.2402922e-07 2.3307733e-07 -389.54256 0 117690 -389.54256 -389.54256 6.3459764e-09 5.8289727e-09 7.4382549e-09 5.7707016e-09 -389.54256 0 Loop time of 0.627876 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.542254116 -389.542562954 -389.542562954 Force two-norm initial, final = 0.176038 1.59302e-11 Force max component initial, final = 0.112613 8.9484e-12 Final line search alpha, max atom move = 1 8.9484e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53836 | 0.53836 | 0.53836 | 0.0 | 85.74 Neigh | 0.0075581 | 0.0075581 | 0.0075581 | 0.0 | 1.20 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 3.07 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.06179 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117690 -389.49933 -389.49933 29.51713 -76.091296 90.615244 74.027441 -389.49933 0 117700 -389.49969 -389.49969 -1.6334372 -2.7270835 -1.5266028 -0.64662539 -389.49969 0 117800 -389.49971 -389.49971 0.005144046 -0.0055010569 0.13733378 -0.11640059 -389.49971 0 117900 -389.49971 -389.49971 0.012229928 0.01030184 -0.0017940474 0.02818199 -389.49971 0 118000 -389.49971 -389.49971 -0.0096044611 -0.021838122 -0.02222305 0.015247789 -389.49971 0 118100 -389.49971 -389.49971 3.2014465e-06 0.00060753316 -0.00070532316 0.00010739434 -389.49971 0 118200 -389.49971 -389.49971 -1.4104994e-07 -1.4349037e-07 -1.3102562e-07 -1.4863384e-07 -389.49971 0 118300 -389.49971 -389.49971 -3.7835528e-09 -4.6329463e-09 -6.8686407e-09 1.5092857e-10 -389.49971 0 118369 -389.49971 -389.49971 2.2339164e-09 2.7801409e-09 1.4247135e-09 2.4968947e-09 -389.49971 0 Loop time of 0.524235 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.499330832 -389.499705081 -389.499705081 Force two-norm initial, final = 0.184323 5.18744e-12 Force max component initial, final = 0.109021 3.34536e-12 Final line search alpha, max atom move = 1 3.34536e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44836 | 0.44836 | 0.44836 | 0.0 | 85.53 Neigh | 0.0081217 | 0.0081217 | 0.0081217 | 0.0 | 1.55 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 3.08 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.05082 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 118369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118369 -389.45368 -389.45368 65.060995 -3.2793912 90.754431 107.70794 -389.45368 0 118400 -389.45413 -389.45413 3.1055264 5.3057712 9.6379691 -5.6271611 -389.45413 0 118500 -389.45414 -389.45414 1.0102439 2.0122453 -0.45970469 1.4781911 -389.45414 0 118600 -389.45414 -389.45414 0.97349097 -0.66681833 2.0018081 1.5854832 -389.45414 0 118700 -389.45414 -389.45414 0.73141075 1.3691439 0.67153742 0.15355088 -389.45414 0 118800 -389.45414 -389.45414 -0.00046283791 -0.0052631904 0.00037015558 0.0035045211 -389.45414 0 118900 -389.45414 -389.45414 -0.00018123618 -0.009104856 0.0074991586 0.0010619889 -389.45414 0 119000 -389.45414 -389.45414 -8.7473978e-05 -0.00010700195 0.0001032953 -0.00025871528 -389.45414 0 119003 -389.45414 -389.45414 -9.4792063e-05 0.00069604584 -0.00036261357 -0.00061780846 -389.45414 0 Loop time of 0.515101 on 1 procs for 634 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453683808 -389.454137358 -389.454137358 Force two-norm initial, final = 0.188011 1.26849e-06 Force max component initial, final = 0.12959 8.37547e-07 Final line search alpha, max atom move = 1 8.37547e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43913 | 0.43913 | 0.43913 | 0.0 | 85.25 Neigh | 0.0088432 | 0.0088432 | 0.0088432 | 0.0 | 1.72 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 3.07 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.13 Other | | 0.0505 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 119003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119003 -389.41081 -389.41081 161.67756 164.15869 91.555113 229.31889 -389.41081 0 119100 -389.41157 -389.41157 -2.519015 -0.0052826313 -1.538496 -6.0132664 -389.41157 0 119200 -389.41157 -389.41157 -1.134088 -0.66675413 1.0572852 -3.7927951 -389.41157 0 119300 -389.41157 -389.41157 -0.16059598 -0.16999023 -0.027396435 -0.28440129 -389.41157 0 119400 -389.41157 -389.41157 0.021702362 0.020199304 0.022612404 0.022295379 -389.41157 0 119500 -389.41157 -389.41157 0.0010783547 -0.00073592442 0.00092412214 0.0030468663 -389.41157 0 119600 -389.41157 -389.41157 4.9569886e-07 6.9830596e-07 1.9491483e-05 -1.8702693e-05 -389.41157 0 119700 -389.41157 -389.41157 -3.5343362e-08 -3.9187584e-08 -3.2471067e-08 -3.4371436e-08 -389.41157 0 119722 -389.41157 -389.41157 -9.8768497e-09 2.2399443e-08 -4.3262241e-08 -8.767751e-09 -389.41157 0 Loop time of 0.600039 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410811766 -389.411567904 -389.411567904 Force two-norm initial, final = 0.367932 6.02093e-11 Force max component initial, final = 0.275929 5.20712e-11 Final line search alpha, max atom move = 1 5.20712e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49973 | 0.49973 | 0.49973 | 0.0 | 83.28 Neigh | 0.022346 | 0.022346 | 0.022346 | 0.0 | 3.72 Comm | 0.01953 | 0.01953 | 0.01953 | 0.0 | 3.25 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.12 Other | | 0.05759 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 119722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119722 -389.37405 -389.37405 260.23139 314.49088 89.046512 377.15677 -389.37405 0 119800 -389.37528 -389.37528 -1.6569486 -4.5401059 -4.3310528 3.900313 -389.37528 0 119900 -389.3753 -389.3753 -3.1927269 -2.6659792 -0.99115132 -5.9210503 -389.3753 0 120000 -389.3753 -389.3753 -0.24236216 -0.13650824 -0.39766534 -0.1929129 -389.3753 0 120100 -389.3753 -389.3753 -0.32102182 -0.26549773 -0.31515003 -0.3824177 -389.3753 0 120200 -389.3753 -389.3753 1.7414539e-06 0.00055206075 2.603398e-05 -0.00057287037 -389.3753 0 120300 -389.3753 -389.3753 -2.8577322e-05 -3.0955469e-05 -2.5698891e-05 -2.9077605e-05 -389.3753 0 120400 -389.3753 -389.3753 -6.4876942e-08 -2.972934e-08 1.9358441e-07 -3.5848589e-07 -389.3753 0 120500 -389.3753 -389.3753 1.4163785e-09 2.1351329e-09 6.7396648e-10 1.4400362e-09 -389.3753 0 120548 -389.3753 -389.3753 1.3679727e-08 3.2555283e-10 1.7996335e-08 2.2717294e-08 -389.3753 0 Loop time of 0.684032 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374045374 -389.375300582 -389.375300582 Force two-norm initial, final = 0.608197 3.49378e-11 Force max component initial, final = 0.45391 2.73418e-11 Final line search alpha, max atom move = 1 2.73418e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55812 | 0.55812 | 0.55812 | 0.0 | 81.59 Neigh | 0.039008 | 0.039008 | 0.039008 | 0.0 | 5.70 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 3.24 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.11 Other | | 0.06381 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 91 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 : 120548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120548 -389.34463 -389.34463 278.02264 307.32989 72.02839 454.70966 -389.34463 0 120600 -389.34594 -389.34594 -30.036769 -35.394061 -41.787515 -12.928731 -389.34594 0 120700 -389.34603 -389.34603 2.0367133 1.9344861 2.5244981 1.6511557 -389.34603 0 120800 -389.34604 -389.34604 -1.4857496 0.62928083 -2.6255988 -2.4609309 -389.34604 0 120900 -389.34604 -389.34604 -0.050247452 -2.0111184 0.79381941 1.0665567 -389.34604 0 121000 -389.34604 -389.34604 0.22852256 0.23073679 0.23084099 0.22398992 -389.34604 0 121100 -389.34604 -389.34604 0.03431129 0.098733604 -0.0067002866 0.010900554 -389.34604 0 121200 -389.34604 -389.34604 0.051189798 0.076721013 -0.0061014443 0.082949824 -389.34604 0 121300 -389.34604 -389.34604 0.099335119 0.094984266 0.12429065 0.07873044 -389.34604 0 121400 -389.34604 -389.34604 4.2622921e-05 0.00057839378 -0.0003311764 -0.00011934861 -389.34604 0 121500 -389.34604 -389.34604 3.8426082e-07 2.3218592e-07 4.2860438e-07 4.9199217e-07 -389.34604 0 121600 -389.34604 -389.34604 1.0018618e-08 1.4467719e-08 1.2202802e-08 3.3853322e-09 -389.34604 0 121622 -389.34604 -389.34604 -1.2334568e-09 -3.5077008e-09 8.8719599e-10 -1.0798656e-09 -389.34604 0 Loop time of 0.857407 on 1 procs for 1074 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 = -389.344628975 -389.3460372 -389.3460372 Force two-norm initial, final = 0.671958 7.23436e-12 Force max component initial, final = 0.547427 4.22338e-12 Final line search alpha, max atom move = 1 4.22338e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71375 | 0.71375 | 0.71375 | 0.0 | 83.25 Neigh | 0.034213 | 0.034213 | 0.034213 | 0.0 | 3.99 Comm | 0.027203 | 0.027203 | 0.027203 | 0.0 | 3.17 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.12 Other | | 0.08102 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 76 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 : 121622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121622 -389.32306 -389.32306 228.2139 191.9852 38.92917 453.72732 -389.32306 0 121700 -389.32423 -389.32423 4.1826044 5.3561965 -4.4746454 11.666262 -389.32423 0 121800 -389.32424 -389.32424 -1.1612988 -1.726392 -1.2570111 -0.5004934 -389.32424 0 121900 -389.32424 -389.32424 -0.14250305 0.37557944 -0.0012355758 -0.801853 -389.32424 0 122000 -389.32424 -389.32424 -0.31856298 -0.24418793 -0.3054794 -0.4060216 -389.32424 0 122100 -389.32424 -389.32424 -0.00041398031 -0.0013313735 -0.0009565669 0.0010459995 -389.32424 0 122200 -389.32424 -389.32424 -1.7952626e-06 -2.6429704e-05 -4.3705865e-05 6.4749782e-05 -389.32424 0 122300 -389.32424 -389.32424 6.3864163e-06 6.2912204e-06 5.9454915e-06 6.9225369e-06 -389.32424 0 122346 -389.32424 -389.32424 1.8696134e-07 2.4762998e-07 -1.273462e-07 4.4060025e-07 -389.32424 0 Loop time of 0.569558 on 1 procs for 724 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 = -389.323059722 -389.324237861 -389.324237861 Force two-norm initial, final = 0.598838 7.34589e-10 Force max component initial, final = 0.546439 5.3055e-10 Final line search alpha, max atom move = 1 5.3055e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46931 | 0.46931 | 0.46931 | 0.0 | 82.40 Neigh | 0.027172 | 0.027172 | 0.027172 | 0.0 | 4.77 Comm | 0.018604 | 0.018604 | 0.018604 | 0.0 | 3.27 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.11 Other | | 0.05367 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122346 -389.30831 -389.30831 143.63266 24.993087 3.4345148 402.47038 -389.30831 0 122400 -389.3091 -389.3091 -27.646394 -27.850545 -34.594116 -20.494521 -389.3091 0 122500 -389.30913 -389.30913 1.1973587 3.4937173 0.18989863 -0.091539936 -389.30913 0 122600 -389.30914 -389.30914 1.5150191 2.7617264 -0.17750934 1.9608403 -389.30914 0 122700 -389.30914 -389.30914 -0.43128037 -0.14634893 -0.53352911 -0.61396309 -389.30914 0 122800 -389.30914 -389.30914 -0.076222862 -0.091154099 -0.098303564 -0.039210922 -389.30914 0 122900 -389.30914 -389.30914 -0.023033815 -0.020255759 -0.020498829 -0.028346858 -389.30914 0 123000 -389.30914 -389.30914 0.0044771426 0.0068412332 0.0086875266 -0.0020973321 -389.30914 0 123100 -389.30914 -389.30914 -0.013562587 -0.007725469 -0.019577337 -0.013384955 -389.30914 0 123110 -389.30914 -389.30914 1.6032601e-06 -0.00062475513 -0.00051865307 0.001148218 -389.30914 0 Loop time of 0.622217 on 1 procs for 764 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 = -389.308312266 -389.309137164 -389.309137164 Force two-norm initial, final = 0.487947 2.23907e-06 Force max component initial, final = 0.484851 1.38285e-06 Final line search alpha, max atom move = 1 1.38285e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51372 | 0.51372 | 0.51372 | 0.0 | 82.56 Neigh | 0.028713 | 0.028713 | 0.028713 | 0.0 | 4.61 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 3.33 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.13 Other | | 0.05806 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 123110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123110 -389.29911 -389.29911 62.664059 -127.14233 -27.229905 342.36441 -389.29911 0 123200 -389.29971 -389.29971 -8.0288424 1.6725286 6.0564077 -31.815464 -389.29971 0 123300 -389.29974 -389.29974 -0.91276933 -2.9435148 -3.4889423 3.6941491 -389.29974 0 123400 -389.29974 -389.29974 -0.0036256649 0.29319753 0.31615414 -0.62022866 -389.29974 0 123500 -389.29974 -389.29974 -0.012413435 -0.012345724 0.022479823 -0.047374406 -389.29974 0 123600 -389.29974 -389.29974 -0.0029077417 -0.011763717 -0.00077613227 0.0038166239 -389.29974 0 123700 -389.29974 -389.29974 0.0072857852 0.0067203604 0.0078155365 0.0073214587 -389.29974 0 123800 -389.29974 -389.29974 -0.00094810107 -0.0016134989 0.0022914803 -0.0035222847 -389.29974 0 123805 -389.29974 -389.29974 0.00077324461 0.0017301218 -0.0016572884 0.0022469005 -389.29974 0 Loop time of 0.603394 on 1 procs for 695 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 = -389.29910747 -389.2997391 -389.2997391 Force two-norm initial, final = 0.443171 4.92188e-06 Force max component initial, final = 0.41252 2.70626e-06 Final line search alpha, max atom move = 1 2.70626e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45571 | 0.45571 | 0.45571 | 0.0 | 75.53 Neigh | 0.073753 | 0.073753 | 0.073753 | 0.0 | 12.22 Comm | 0.021937 | 0.021937 | 0.021937 | 0.0 | 3.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.10 Other | | 0.05125 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 184 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 : 123805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123805 -389.29538 -389.29538 17.067812 -187.58028 -40.172154 278.95587 -389.29538 0 123900 -389.29586 -389.29586 -0.25617522 2.2318987 1.306179 -4.3066033 -389.29586 0 124000 -389.29586 -389.29586 -0.031538893 -0.062034795 -0.019833618 -0.012748266 -389.29586 0 124100 -389.29586 -389.29586 -0.0061628896 0.0056685801 0.015308926 -0.039466174 -389.29586 0 124200 -389.29586 -389.29586 0.022342504 0.059333976 -0.14019466 0.1478882 -389.29586 0 124300 -389.29586 -389.29586 0.00053023334 0.00082451536 0.00040218186 0.00036400281 -389.29586 0 124400 -389.29586 -389.29586 -9.5346815e-06 -7.3344473e-06 -8.1907957e-06 -1.3078801e-05 -389.29586 0 124500 -389.29586 -389.29586 -1.8655758e-06 -5.7833217e-06 -3.6078873e-08 2.2267302e-07 -389.29586 0 124600 -389.29586 -389.29586 -7.8334839e-09 7.99647e-08 -6.1007695e-08 -4.2457457e-08 -389.29586 0 124700 -389.29586 -389.29586 1.2019774e-09 -2.3231329e-09 8.9123991e-11 5.8399412e-09 -389.29586 0 124727 -389.29586 -389.29586 7.6203217e-09 1.1830395e-08 2.1265306e-09 8.9040392e-09 -389.29586 0 Loop time of 0.704387 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295377089 -389.295858929 -389.295858929 Force two-norm initial, final = 0.410008 1.83991e-11 Force max component initial, final = 0.33615 1.42612e-11 Final line search alpha, max atom move = 1 1.42612e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5938 | 0.5938 | 0.5938 | 0.0 | 84.30 Neigh | 0.020239 | 0.020239 | 0.020239 | 0.0 | 2.87 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 3.29 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.12 Other | | 0.06619 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 124727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124727 -389.2985 -389.2985 -16.835936 -173.38312 -39.579512 162.45482 -389.2985 0 124800 -389.29877 -389.29877 -6.3155178 -9.3004471 -9.2833536 -0.36275257 -389.29877 0 124900 -389.29877 -389.29877 -0.67820736 -1.0765936 -0.22166744 -0.73636104 -389.29877 0 125000 -389.29877 -389.29877 -0.40023816 0.50454774 -0.61885601 -1.0864062 -389.29877 0 125100 -389.29877 -389.29877 0.058795735 -0.029324257 0.077103976 0.12860749 -389.29877 0 125200 -389.29877 -389.29877 0.00037672909 0.0013842939 0.00099376106 -0.0012478677 -389.29877 0 125300 -389.29877 -389.29877 -0.00040887766 -0.00055872577 -0.00038915851 -0.00027874871 -389.29877 0 125400 -389.29877 -389.29877 3.9670249e-07 -8.7678481e-07 1.1874382e-06 8.7945411e-07 -389.29877 0 125500 -389.29877 -389.29877 1.5445891e-07 1.8914582e-07 4.0280316e-08 2.3395059e-07 -389.29877 0 125569 -389.29877 -389.29877 9.5403279e-09 1.1448334e-08 1.8668165e-09 1.5305833e-08 -389.29877 0 Loop time of 0.654103 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298495748 -389.298773154 -389.298773154 Force two-norm initial, final = 0.294481 2.59036e-11 Force max component initial, final = 0.208941 1.84391e-11 Final line search alpha, max atom move = 1 1.84391e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55336 | 0.55336 | 0.55336 | 0.0 | 84.60 Neigh | 0.016648 | 0.016648 | 0.016648 | 0.0 | 2.55 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 3.30 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.13 Other | | 0.0615 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 125569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125569 -389.30861 -389.30861 -48.834961 -137.55607 -38.802251 29.853442 -389.30861 0 125600 -389.30893 -389.30893 -0.36535746 -0.31326846 -0.38294668 -0.39985725 -389.30893 0 125700 -389.30893 -389.30893 -0.39942231 -0.29985698 -0.013084947 -0.88532501 -389.30893 0 125800 -389.30893 -389.30893 -0.28045822 -0.22671401 -0.069600176 -0.54506046 -389.30893 0 125900 -389.30893 -389.30893 -0.073142044 -0.08281387 -0.093652067 -0.042960194 -389.30893 0 126000 -389.30893 -389.30893 0.0014801469 0.002187572 0.00092830855 0.00132456 -389.30893 0 126100 -389.30893 -389.30893 6.2079136e-08 -1.1511044e-06 2.3884086e-06 -1.0510667e-06 -389.30893 0 126200 -389.30893 -389.30893 6.1592216e-09 7.8480196e-09 4.9893351e-09 5.6403101e-09 -389.30893 0 126233 -389.30893 -389.30893 -3.3658953e-08 -3.1378328e-08 -2.1615756e-08 -4.7982775e-08 -389.30893 0 Loop time of 0.507652 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308608763 -389.308929592 -389.308929592 Force two-norm initial, final = 0.187376 7.55599e-11 Force max component initial, final = 0.165765 5.78131e-11 Final line search alpha, max atom move = 1 5.78131e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43542 | 0.43542 | 0.43542 | 0.0 | 85.77 Neigh | 0.0064359 | 0.0064359 | 0.0064359 | 0.0 | 1.27 Comm | 0.016256 | 0.016256 | 0.016256 | 0.0 | 3.20 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.04878 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 126233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126233 -389.32446 -389.32446 -67.521622 -113.90144 -38.985306 -49.678118 -389.32446 0 126300 -389.32483 -389.32483 -9.4722183 -11.978268 -10.312856 -6.1255312 -389.32483 0 126400 -389.32483 -389.32483 -2.2064249 -4.1765307 -3.5053407 1.0625968 -389.32483 0 126500 -389.32484 -389.32484 1.2641432 1.2053195 1.1929292 1.394181 -389.32484 0 126600 -389.32484 -389.32484 0.03650654 0.045155294 0.049917944 0.01444638 -389.32484 0 126700 -389.32484 -389.32484 0.001926458 0.001530689 0.0022909678 0.0019577173 -389.32484 0 126800 -389.32484 -389.32484 1.7181509e-05 -6.8584158e-06 3.2845769e-05 2.5557174e-05 -389.32484 0 126900 -389.32484 -389.32484 4.0085168e-08 -3.467329e-07 5.7706022e-07 -1.1007181e-07 -389.32484 0 127000 -389.32484 -389.32484 -2.5636266e-08 -2.4799713e-08 -2.3349408e-08 -2.8759678e-08 -389.32484 0 127012 -389.32484 -389.32484 -1.8386553e-09 5.3380229e-09 3.8009545e-10 -1.1234084e-08 -389.32484 0 Loop time of 0.657725 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 = -389.324455226 -389.324836123 -389.324836123 Force two-norm initial, final = 0.169354 2.8471e-11 Force max component initial, final = 0.137246 1.35356e-11 Final line search alpha, max atom move = 1 1.35356e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53418 | 0.53418 | 0.53418 | 0.0 | 81.22 Neigh | 0.039596 | 0.039596 | 0.039596 | 0.0 | 6.02 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 3.40 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.06063 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 98 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 : 127012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127012 -389.34129 -389.34129 -80.737265 -111.07739 -36.66971 -94.464691 -389.34129 0 127100 -389.34166 -389.34166 9.5694738 10.690653 10.548373 7.4693946 -389.34166 0 127200 -389.34167 -389.34167 -4.4679429 -5.1106677 -4.903712 -3.389449 -389.34167 0 127300 -389.34167 -389.34167 0.82469902 1.5660175 1.2712724 -0.36319284 -389.34167 0 127400 -389.34167 -389.34167 0.2287568 0.53020499 -0.36387642 0.51994182 -389.34167 0 127500 -389.34167 -389.34167 0.00018567565 2.5002211e-05 0.00023816334 0.00029386139 -389.34167 0 127600 -389.34167 -389.34167 8.1420807e-05 -8.45701e-06 0.00013135933 0.0001213601 -389.34167 0 127662 -389.34167 -389.34167 6.1574728e-07 -1.7014336e-06 7.4106213e-06 -3.8619458e-06 -389.34167 0 Loop time of 0.563146 on 1 procs for 650 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 = -389.341287701 -389.341671742 -389.341671742 Force two-norm initial, final = 0.190026 1.0627e-08 Force max component initial, final = 0.133824 8.92613e-09 Final line search alpha, max atom move = 1 8.92613e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43583 | 0.43583 | 0.43583 | 0.0 | 77.39 Neigh | 0.057294 | 0.057294 | 0.057294 | 0.0 | 10.17 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 3.52 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.11 Other | | 0.04948 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 132 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 : 127662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127662 -389.35275 -389.35275 -43.382542 -40.544436 -27.068186 -62.535004 -389.35275 0 127700 -389.35285 -389.35285 7.5940641 7.3016439 8.760651 6.7198974 -389.35285 0 127800 -389.35287 -389.35287 -0.020589696 -0.10872412 -0.058254143 0.10520918 -389.35287 0 127900 -389.35287 -389.35287 0.00014714333 -0.0096012719 -0.010019967 0.020062669 -389.35287 0 128000 -389.35287 -389.35287 0.0013652162 0.0012835143 0.0012864637 0.0015256706 -389.35287 0 128100 -389.35287 -389.35287 -5.979632e-07 -7.6559111e-07 -4.5942261e-07 -5.6887589e-07 -389.35287 0 128200 -389.35287 -389.35287 -5.4076577e-08 -5.1138216e-08 -5.1798642e-08 -5.9292872e-08 -389.35287 0 128259 -389.35287 -389.35287 5.6973175e-10 -1.1400367e-09 -1.6495364e-08 1.9344596e-08 -389.35287 0 Loop time of 0.45723 on 1 procs for 597 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 = -389.352748255 -389.352872398 -389.352872398 Force two-norm initial, final = 0.100449 3.50642e-11 Force max component initial, final = 0.0753286 2.33024e-11 Final line search alpha, max atom move = 1 2.33024e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38296 | 0.38296 | 0.38296 | 0.0 | 83.76 Neigh | 0.015685 | 0.015685 | 0.015685 | 0.0 | 3.43 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 3.18 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.12 Other | | 0.04339 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 128259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128259 -389.3539 -389.3539 10.732183 53.429312 -24.314253 3.0814905 -389.3539 0 128300 -389.3539 -389.3539 -0.29518197 0.28337138 -0.4904184 -0.67849888 -389.3539 0 128400 -389.3539 -389.3539 -0.0011786687 -0.011133438 -0.0003118272 0.0079092593 -389.3539 0 128500 -389.3539 -389.3539 -2.7556125e-05 -5.0943857e-06 -2.9022431e-05 -4.8551559e-05 -389.3539 0 128600 -389.3539 -389.3539 -6.428615e-07 1.5847619e-06 -2.5936923e-07 -3.2539771e-06 -389.3539 0 128700 -389.3539 -389.3539 2.9793705e-08 -1.3314813e-07 1.3700028e-07 8.5528967e-08 -389.3539 0 128788 -389.3539 -389.3539 1.0576895e-09 -3.3355415e-10 1.7439294e-09 1.7626933e-09 -389.3539 0 Loop time of 0.399422 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353900017 -389.353904491 -389.353904491 Force two-norm initial, final = 0.0709033 4.02183e-12 Force max component initial, final = 0.0643539 2.12315e-12 Final line search alpha, max atom move = 1 2.12315e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34817 | 0.34817 | 0.34817 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 3.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.12 Other | | 0.03857 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 128788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128788 -389.34218 -389.34218 61.192221 129.74862 -17.447083 71.275127 -389.34218 0 128800 -389.34235 -389.34235 6.0598711 40.839035 9.1746097 -31.834031 -389.34235 0 128900 -389.34239 -389.34239 -0.9484026 -1.9870719 -0.26252831 -0.59560761 -389.34239 0 129000 -389.34239 -389.34239 -0.89265708 -0.74092758 -1.0022433 -0.93480036 -389.34239 0 129100 -389.34239 -389.34239 -1.1353065 -1.6264518 -0.81458811 -0.96487959 -389.34239 0 129200 -389.34239 -389.34239 -0.071642303 -0.025428485 -0.026834813 -0.16266361 -389.34239 0 129300 -389.34239 -389.34239 -0.11768356 -0.079778356 -0.17696551 -0.096306799 -389.34239 0 129400 -389.34239 -389.34239 -0.04759076 0.13562415 -0.18628295 -0.092113478 -389.34239 0 129500 -389.34239 -389.34239 0.012937785 -0.087566568 0.10129259 0.02508733 -389.34239 0 129600 -389.34239 -389.34239 0.00023946213 -3.3218633e-05 9.6529615e-05 0.00065507542 -389.34239 0 129700 -389.34239 -389.34239 -1.5315734e-07 5.7650884e-07 7.4688427e-07 -1.7828651e-06 -389.34239 0 129800 -389.34239 -389.34239 -2.6147344e-09 5.0561041e-08 -4.433253e-08 -1.4072714e-08 -389.34239 0 129809 -389.34239 -389.34239 -1.0222229e-09 3.3804832e-08 2.1159498e-08 -5.8030999e-08 -389.34239 0 Loop time of 0.781913 on 1 procs for 1021 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 = -389.342179928 -389.342390277 -389.342390277 Force two-norm initial, final = 0.184182 8.50586e-11 Force max component initial, final = 0.156281 6.98991e-11 Final line search alpha, max atom move = 1 6.98991e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 86.33 Neigh | 0.0071466 | 0.0071466 | 0.0071466 | 0.0 | 0.91 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 3.02 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.12 Other | | 0.07496 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 129809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129809 -389.31643 -389.31643 92.608049 166.99896 -7.4170228 118.24222 -389.31643 0 129900 -389.31709 -389.31709 -4.6811975 -4.0505347 -5.5213484 -4.4717095 -389.31709 0 130000 -389.3171 -389.3171 1.087148 0.73296929 1.1327623 1.3957126 -389.3171 0 130100 -389.3171 -389.3171 1.3734348 0.80732517 2.1083186 1.2046605 -389.3171 0 130200 -389.3171 -389.3171 0.21830855 0.19452282 0.23115035 0.22925247 -389.3171 0 130300 -389.3171 -389.3171 1.7029211e-05 0.00010988909 -0.00015558052 9.6779061e-05 -389.3171 0 130357 -389.3171 -389.3171 -2.8522948e-05 -2.2199445e-05 -2.8441002e-05 -3.4928396e-05 -389.3171 0 Loop time of 0.42573 on 1 procs for 548 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 = -389.316433676 -389.317101614 -389.317101614 Force two-norm initial, final = 0.258523 1.19496e-07 Force max component initial, final = 0.201174 4.2077e-08 Final line search alpha, max atom move = 1 4.2077e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36231 | 0.36231 | 0.36231 | 0.0 | 85.10 Neigh | 0.0096781 | 0.0096781 | 0.0096781 | 0.0 | 2.27 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.07 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.04008 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 130357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130357 -389.27526 -389.27526 121.93721 176.93049 13.51024 175.37091 -389.27526 0 130400 -389.27674 -389.27674 -2.6153178 16.153945 -6.6941558 -17.305743 -389.27674 0 130500 -389.27678 -389.27678 1.1847481 1.0640392 1.0746805 1.4155247 -389.27678 0 130600 -389.27678 -389.27678 0.017241473 0.019169301 0.01612451 0.016430609 -389.27678 0 130700 -389.27678 -389.27678 3.6704079e-06 -1.9226534e-05 2.2980496e-05 7.2572622e-06 -389.27678 0 130800 -389.27678 -389.27678 -7.8611757e-09 1.0660219e-08 1.8879818e-08 -5.3123564e-08 -389.27678 0 130900 -389.27678 -389.27678 1.3495787e-08 8.5970712e-09 1.5931127e-08 1.5959162e-08 -389.27678 0 130985 -389.27678 -389.27678 3.9392509e-10 2.4116898e-09 -6.8720902e-10 -5.4270552e-10 -389.27678 0 Loop time of 0.499902 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275256264 -389.276782421 -389.276782421 Force two-norm initial, final = 0.326534 3.18472e-12 Force max component initial, final = 0.21318 2.90633e-12 Final line search alpha, max atom move = 1 2.90633e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42113 | 0.42113 | 0.42113 | 0.0 | 84.24 Neigh | 0.015112 | 0.015112 | 0.015112 | 0.0 | 3.02 Comm | 0.01541 | 0.01541 | 0.01541 | 0.0 | 3.08 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.13 Other | | 0.04749 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 39 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 : 130985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130985 -389.21817 -389.21817 129.11523 136.47363 41.260642 209.61142 -389.21817 0 131000 -389.2206 -389.2206 -26.17101 -26.355679 -31.686653 -20.470699 -389.2206 0 131100 -389.22073 -389.22073 -4.8867759 -3.1063727 0.18221594 -11.736171 -389.22073 0 131200 -389.22074 -389.22074 2.8212244 3.3414481 4.7559425 0.36628259 -389.22074 0 131300 -389.22075 -389.22075 0.49153951 0.19597064 -0.64131432 1.9199622 -389.22075 0 131400 -389.22075 -389.22075 0.98746636 0.31639133 1.408735 1.2372727 -389.22075 0 131500 -389.22075 -389.22075 0.00044838729 0.0001226745 -0.00096609044 0.0021885778 -389.22075 0 131600 -389.22075 -389.22075 2.0791235e-05 4.4376477e-05 4.6912962e-05 -2.8915735e-05 -389.22075 0 131700 -389.22075 -389.22075 1.1496697e-08 -6.0573147e-07 -1.2102688e-06 1.8504903e-06 -389.22075 0 131798 -389.22075 -389.22075 8.6978864e-09 2.3340524e-09 1.7119956e-08 6.6396504e-09 -389.22075 0 Loop time of 0.704312 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 = -389.218168733 -389.220746175 -389.220746175 Force two-norm initial, final = 0.353556 2.53172e-11 Force max component initial, final = 0.252618 2.06359e-11 Final line search alpha, max atom move = 1 2.06359e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54594 | 0.54594 | 0.54594 | 0.0 | 77.51 Neigh | 0.072271 | 0.072271 | 0.072271 | 0.0 | 10.26 Comm | 0.02355 | 0.02355 | 0.02355 | 0.0 | 3.34 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.11 Other | | 0.06165 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 171 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 : 131798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131798 -389.14554 -389.14554 94.949861 40.616123 51.399486 192.83397 -389.14554 0 131800 -389.14573 -389.14573 19.780488 158.75484 136.17058 -235.58395 -389.14573 0 131900 -389.14861 -389.14861 0.87872742 -1.591497 0.70666505 3.5210143 -389.14861 0 132000 -389.14861 -389.14861 -0.67990971 -1.2744309 -0.61970606 -0.14559222 -389.14861 0 132100 -389.14861 -389.14861 -0.0072092226 -0.23082301 0.079562018 0.12963333 -389.14861 0 132200 -389.14861 -389.14861 -0.00014130369 -0.0010904789 0.00112399 -0.00045742219 -389.14861 0 132300 -389.14861 -389.14861 -6.1457191e-06 -2.2223694e-05 -8.100118e-06 1.1886654e-05 -389.14861 0 132400 -389.14861 -389.14861 1.6706369e-08 -9.4696824e-08 -1.0449044e-06 1.1897203e-06 -389.14861 0 132500 -389.14861 -389.14861 -3.4189379e-08 -2.8607697e-08 -3.2668502e-08 -4.1291937e-08 -389.14861 0 132549 -389.14861 -389.14861 -5.6305039e-09 -5.13465e-09 -6.4861256e-09 -5.2707361e-09 -389.14861 0 Loop time of 0.587889 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.145543517 -389.148611491 -389.148611491 Force two-norm initial, final = 0.319249 1.21398e-11 Force max component initial, final = 0.232452 7.81891e-12 Final line search alpha, max atom move = 1 7.81891e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49599 | 0.49599 | 0.49599 | 0.0 | 84.37 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 3.04 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 3.09 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05504 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132549 -389.05866 -389.05866 90.829966 -34.545739 64.821699 242.21394 -389.05866 0 132600 -389.06247 -389.06247 -5.3515609 -13.106281 10.647297 -13.595699 -389.06247 0 132700 -389.0625 -389.0625 -0.94521367 0.12834849 -0.65820325 -2.3057862 -389.0625 0 132800 -389.0625 -389.0625 -0.98814561 -0.72938119 -2.3865762 0.15152058 -389.0625 0 132900 -389.0625 -389.0625 -0.11776051 -0.21615027 -0.15127579 0.014144528 -389.0625 0 133000 -389.0625 -389.0625 0.00051506234 0.0012185272 -0.00096726545 0.0012939252 -389.0625 0 133100 -389.0625 -389.0625 -2.3833795e-06 -1.089423e-05 1.5805659e-05 -1.2061568e-05 -389.0625 0 133200 -389.0625 -389.0625 1.68977e-09 2.8477231e-07 -5.4295917e-07 2.6325617e-07 -389.0625 0 133300 -389.0625 -389.0625 2.5879255e-08 4.8596723e-08 -3.8407093e-09 3.2881752e-08 -389.0625 0 133400 -389.0625 -389.0625 9.5390539e-10 1.5618912e-08 -1.735877e-08 4.6015742e-09 -389.0625 0 133407 -389.0625 -389.0625 3.6711298e-09 2.7580314e-09 3.2890626e-09 4.9662954e-09 -389.0625 0 Loop time of 0.642759 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058659248 -389.062500465 -389.062500465 Force two-norm initial, final = 0.379913 9.11609e-12 Force max component initial, final = 0.292029 5.9875e-12 Final line search alpha, max atom move = 1 5.9875e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54649 | 0.54649 | 0.54649 | 0.0 | 85.02 Neigh | 0.016476 | 0.016476 | 0.016476 | 0.0 | 2.56 Comm | 0.019759 | 0.019759 | 0.019759 | 0.0 | 3.07 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.0591 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 133407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133407 -388.96415 -388.96415 136.35416 -21.550022 73.686156 356.92635 -388.96415 0 133500 -388.96887 -388.96887 -5.7186666 -8.0467596 -2.7951263 -6.3141139 -388.96887 0 133600 -388.96888 -388.96888 -1.7697847 -2.4796841 -2.5598596 -0.2698103 -388.96888 0 133700 -388.96888 -388.96888 -0.89601218 -1.7071359 -0.78047219 -0.20042848 -388.96888 0 133800 -388.96889 -388.96889 -0.068068618 0.061843758 -0.0086514141 -0.2573982 -388.96889 0 133900 -388.96889 -388.96889 -0.017979465 -0.021678146 -0.022732489 -0.0095277593 -388.96889 0 133955 -388.96889 -388.96889 0.00020593658 0.00015598221 0.00013726377 0.00032456375 -388.96889 0 Loop time of 0.478686 on 1 procs for 548 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 = -388.964148513 -388.968885773 -388.968885773 Force two-norm initial, final = 0.50198 9.19869e-07 Force max component initial, final = 0.430421 3.91371e-07 Final line search alpha, max atom move = 1 3.91371e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3847 | 0.3847 | 0.3847 | 0.0 | 80.37 Neigh | 0.032026 | 0.032026 | 0.032026 | 0.0 | 6.69 Comm | 0.015997 | 0.015997 | 0.015997 | 0.0 | 3.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.13 Other | | 0.04524 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 133955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133955 -388.87009 -388.87009 179.37169 14.12739 68.909057 455.07863 -388.87009 0 134000 -388.87525 -388.87525 -0.30565101 -2.679446 1.608575 0.15391792 -388.87525 0 134100 -388.87542 -388.87542 -0.20918229 -0.96023239 -0.5535009 0.88618643 -388.87542 0 134200 -388.87542 -388.87542 0.65005071 -1.1900499 -0.12382362 3.2640256 -388.87542 0 134300 -388.87542 -388.87542 0.2998534 0.29605055 0.32495267 0.27855698 -388.87542 0 134400 -388.87542 -388.87542 0.00055793064 0.00084337238 0.00061771686 0.00021270268 -388.87542 0 134468 -388.87542 -388.87542 2.6816674e-05 2.6250649e-05 2.6026708e-05 2.8172664e-05 -388.87542 0 Loop time of 0.436739 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870089077 -388.875419481 -388.875419481 Force two-norm initial, final = 0.604704 6.60498e-08 Force max component initial, final = 0.548954 3.39815e-08 Final line search alpha, max atom move = 1 3.39815e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34081 | 0.34081 | 0.34081 | 0.0 | 78.03 Neigh | 0.042908 | 0.042908 | 0.042908 | 0.0 | 9.82 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 3.37 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.11 Other | | 0.03776 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 134468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134468 -388.78317 -388.78317 192.07017 28.748998 57.710329 489.75119 -388.78317 0 134500 -388.78844 -388.78844 45.826409 43.78056 79.589212 14.109455 -388.78844 0 134600 -388.78876 -388.78876 -0.86961025 -0.89073279 -1.2213741 -0.49672382 -388.78876 0 134700 -388.78876 -388.78876 -0.014683328 -0.024310836 -0.018257073 -0.0014820744 -388.78876 0 134758 -388.78876 -388.78876 0.0029840069 0.0029283051 0.0036582467 0.0023654688 -388.78876 0 Loop time of 0.260734 on 1 procs for 290 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 = -388.783167712 -388.788760972 -388.788760972 Force two-norm initial, final = 0.638301 2.5636e-05 Force max component initial, final = 0.591033 4.82403e-06 Final line search alpha, max atom move = 1 4.82403e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1921 | 0.1921 | 0.1921 | 0.0 | 73.68 Neigh | 0.037688 | 0.037688 | 0.037688 | 0.0 | 14.45 Comm | 0.0091352 | 0.0091352 | 0.0091352 | 0.0 | 3.50 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.11 Other | | 0.02146 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 134758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134758 -388.70834 -388.70834 190.73397 51.104663 47.353955 473.74331 -388.70834 0 134800 -388.71383 -388.71383 31.843163 33.823883 27.222431 34.483174 -388.71383 0 134900 -388.71408 -388.71408 -1.0234427 0.29242744 -2.0173068 -1.3454488 -388.71408 0 135000 -388.71408 -388.71408 -0.70374786 -0.55886973 -0.91102789 -0.64134596 -388.71408 0 135100 -388.71409 -388.71409 -0.40735854 -0.86920615 -0.075325093 -0.27754438 -388.71409 0 135200 -388.71409 -388.71409 -0.39452159 -0.13550322 -0.6239751 -0.42408643 -388.71409 0 135300 -388.71409 -388.71409 0.0012358695 0.00191725 9.8242577e-05 0.001692116 -388.71409 0 135316 -388.71409 -388.71409 -0.00016039473 0.0012130681 -0.00096798945 -0.00072626288 -388.71409 0 Loop time of 0.449701 on 1 procs for 558 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 = -388.708337298 -388.714086241 -388.714086241 Force two-norm initial, final = 0.616478 7.14689e-06 Force max component initial, final = 0.572008 1.6421e-06 Final line search alpha, max atom move = 1 1.6421e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36897 | 0.36897 | 0.36897 | 0.0 | 82.05 Neigh | 0.024939 | 0.024939 | 0.024939 | 0.0 | 5.55 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 3.17 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.11 Other | | 0.04092 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 135316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135316 -388.65067 -388.65067 244.18918 167.95581 65.374025 499.23771 -388.65067 0 135400 -388.65814 -388.65814 22.008992 27.821661 27.724997 10.480317 -388.65814 0 135500 -388.65821 -388.65821 1.7879163 4.964693 -2.4581409 2.8571969 -388.65821 0 135600 -388.6583 -388.6583 0.083612501 0.46597806 -1.9246894 1.7095489 -388.6583 0 135700 -388.6583 -388.6583 -0.47357722 -2.8289176 0.954226 0.45395991 -388.6583 0 135800 -388.6583 -388.6583 -0.047813945 -0.1096584 -0.087126316 0.053342885 -388.6583 0 135900 -388.6583 -388.6583 -0.060541604 -0.071977609 -0.077180184 -0.032467018 -388.6583 0 136000 -388.6583 -388.6583 -0.17525531 -0.073580634 -0.27834149 -0.1738438 -388.6583 0 136100 -388.6583 -388.6583 -0.00010795238 0.0036752922 0.00043104999 -0.0044301993 -388.6583 0 136200 -388.6583 -388.6583 -1.9206405e-05 -1.0495411e-05 -2.2023769e-05 -2.5100034e-05 -388.6583 0 136274 -388.6583 -388.6583 -5.8484617e-08 7.1970903e-07 -4.9847349e-07 -3.9668939e-07 -388.6583 0 Loop time of 0.850348 on 1 procs for 958 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 = -388.650673223 -388.658302543 -388.658302543 Force two-norm initial, final = 0.674986 1.21241e-09 Force max component initial, final = 0.603158 8.70286e-10 Final line search alpha, max atom move = 1 8.70286e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67861 | 0.67861 | 0.67861 | 0.0 | 79.80 Neigh | 0.064175 | 0.064175 | 0.064175 | 0.0 | 7.55 Comm | 0.027973 | 0.027973 | 0.027973 | 0.0 | 3.29 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.12 Other | | 0.0784 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 136274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136274 -388.61819 -388.61819 266.33709 277.48698 81.93676 439.58753 -388.61819 0 136300 -388.62415 -388.62415 57.637554 86.771304 45.018223 41.123134 -388.62415 0 136400 -388.6263 -388.6263 -60.592086 -46.82687 -62.003189 -72.9462 -388.6263 0 136500 -388.62636 -388.62636 0.18227792 -1.0809162 1.062777 0.56497305 -388.62636 0 136600 -388.62636 -388.62636 0.24147514 0.2687469 0.38716159 0.068516944 -388.62636 0 136700 -388.62636 -388.62636 0.00089386862 0.00011358919 0.0011727972 0.0013952195 -388.62636 0 136800 -388.62636 -388.62636 2.2780176e-07 1.5120671e-06 1.5355671e-06 -2.364229e-06 -388.62636 0 136900 -388.62636 -388.62636 -4.698579e-08 -1.5481364e-07 2.8936101e-07 -2.7550473e-07 -388.62636 0 137000 -388.62636 -388.62636 1.5921341e-08 1.8458568e-08 1.5825508e-09 2.7722904e-08 -388.62636 0 137100 -388.62636 -388.62636 4.6354826e-09 1.6624025e-08 -9.5081234e-09 6.7905459e-09 -388.62636 0 137109 -388.62636 -388.62636 -3.2071437e-09 -6.0850791e-10 5.4205878e-10 -9.554982e-09 -388.62636 0 Loop time of 0.711042 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618185691 -388.626359379 -388.626359379 Force two-norm initial, final = 0.661052 1.51323e-11 Force max component initial, final = 0.531593 1.15551e-11 Final line search alpha, max atom move = 1 1.15551e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56161 | 0.56161 | 0.56161 | 0.0 | 78.98 Neigh | 0.061195 | 0.061195 | 0.061195 | 0.0 | 8.61 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 3.31 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.12 Other | | 0.06364 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 145 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 : 137109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137109 -388.60889 -388.60889 250.79271 335.57413 82.39426 334.40973 -388.60889 0 137200 -388.61337 -388.61337 10.341042 40.974273 -43.351855 33.400708 -388.61337 0 137300 -388.61345 -388.61345 0.27208548 -4.749306 2.2525291 3.3130333 -388.61345 0 137400 -388.61345 -388.61345 -0.63503641 -1.1945225 -3.6279259 2.9173392 -388.61345 0 137500 -388.61346 -388.61346 -0.044932027 -0.069243765 -0.024636055 -0.04091626 -388.61346 0 137600 -388.61346 -388.61346 -0.00080770864 -0.0016424752 -0.00026075979 -0.0005198909 -388.61346 0 137700 -388.61346 -388.61346 -0.00029753503 -0.00029312328 -0.00036550461 -0.00023397721 -388.61346 0 137800 -388.61346 -388.61346 -1.6185567e-06 1.0254117e-06 -3.7793145e-06 -2.1017675e-06 -388.61346 0 137900 -388.61346 -388.61346 6.9833241e-08 3.7903153e-08 2.72362e-08 1.4436037e-07 -388.61346 0 137952 -388.61346 -388.61346 -7.5789575e-09 1.985483e-08 1.0847279e-08 -5.3438981e-08 -388.61346 0 Loop time of 0.715289 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608894485 -388.613455645 -388.613455645 Force two-norm initial, final = 0.596377 7.06284e-11 Force max component initial, final = 0.406291 6.47051e-11 Final line search alpha, max atom move = 1 6.47051e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 75.47 Neigh | 0.090135 | 0.090135 | 0.090135 | 0.0 | 12.60 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 3.46 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.11 Other | | 0.05971 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 209 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 : 137952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137952 -388.60773 -388.60773 184.47755 290.95843 54.785746 207.68848 -388.60773 0 138000 -388.60927 -388.60927 5.5400833 -1.4642732 -3.18887 21.273393 -388.60927 0 138100 -388.60943 -388.60943 -0.016715463 1.0689848 -0.90737249 -0.21175866 -388.60943 0 138200 -388.60944 -388.60944 -0.11278454 0.71642748 -1.1140739 0.059292772 -388.60944 0 138300 -388.60944 -388.60944 -0.0038803821 0.0087974524 -0.0087939958 -0.011644603 -388.60944 0 138400 -388.60944 -388.60944 -9.9171328e-06 -4.9399401e-06 9.598679e-06 -3.4410137e-05 -388.60944 0 138500 -388.60944 -388.60944 -1.2829693e-07 -1.1152314e-07 -1.5996237e-07 -1.1340527e-07 -388.60944 0 138600 -388.60944 -388.60944 -1.0407245e-08 -2.2801954e-08 -5.7321149e-09 -2.6876654e-09 -388.60944 0 138700 -388.60944 -388.60944 -6.0523693e-09 -4.6714418e-09 -6.2746927e-09 -7.2109734e-09 -388.60944 0 138764 -388.60944 -388.60944 -2.8887211e-09 -9.0857914e-09 -7.3255795e-10 1.1521859e-09 -388.60944 0 Loop time of 0.635095 on 1 procs for 812 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607731241 -388.609435546 -388.609435546 Force two-norm initial, final = 0.444785 1.22619e-11 Force max component initial, final = 0.352607 1.1015e-11 Final line search alpha, max atom move = 1 1.1015e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52654 | 0.52654 | 0.52654 | 0.0 | 82.91 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 4.45 Comm | 0.020074 | 0.020074 | 0.020074 | 0.0 | 3.16 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.13 Other | | 0.05918 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 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 : 138764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138764 -388.60823 -388.60823 95.29922 167.77665 21.750414 96.370592 -388.60823 0 138800 -388.60854 -388.60854 19.579963 33.672829 20.466292 4.6007668 -388.60854 0 138900 -388.60859 -388.60859 0.3819937 0.56097984 0.19967519 0.38532607 -388.60859 0 139000 -388.60859 -388.60859 -0.046782277 -0.056222448 -0.12561245 0.041488069 -388.60859 0 139100 -388.60859 -388.60859 -0.0051103687 0.013858137 -0.0059499419 -0.023239301 -388.60859 0 139200 -388.60859 -388.60859 -1.1300222e-07 -1.2777719e-05 7.8484785e-06 4.5902334e-06 -388.60859 0 139300 -388.60859 -388.60859 5.4308733e-08 -1.9903113e-07 -7.3060605e-07 1.0925634e-06 -388.60859 0 139376 -388.60859 -388.60859 -1.8833365e-08 -4.6343934e-09 -1.9749359e-08 -3.2116344e-08 -388.60859 0 Loop time of 0.499949 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608230466 -388.608590673 -388.608590673 Force two-norm initial, final = 0.238501 4.61492e-11 Force max component initial, final = 0.203451 3.89474e-11 Final line search alpha, max atom move = 1 3.89474e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39957 | 0.39957 | 0.39957 | 0.0 | 79.92 Neigh | 0.038213 | 0.038213 | 0.038213 | 0.0 | 7.64 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 3.28 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.11 Other | | 0.04507 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 139376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139376 -388.60857 -388.60857 -3.3147727 3.1067045 -8.3682467 -4.6827758 -388.60857 0 139400 -388.60857 -388.60857 -1.7564423 -0.15704408 -3.6221765 -1.4901064 -388.60857 0 139500 -388.60857 -388.60857 -0.11409661 0.030830568 -0.22460846 -0.14851194 -388.60857 0 139600 -388.60857 -388.60857 -0.0087895267 0.0024026356 -0.021236228 -0.0075349879 -388.60857 0 139700 -388.60857 -388.60857 -0.00012664045 -7.038254e-05 -0.00017014814 -0.00013939066 -388.60857 0 139800 -388.60857 -388.60857 6.6489025e-08 -2.228137e-07 2.302073e-07 1.9207347e-07 -388.60857 0 139900 -388.60857 -388.60857 -1.3495409e-08 -5.5381456e-08 9.5182932e-09 5.376937e-09 -388.60857 0 140000 -388.60857 -388.60857 -8.6563316e-09 -4.35275e-09 -2.1804886e-08 1.8864107e-10 -388.60857 0 140040 -388.60857 -388.60857 -3.775441e-10 2.8697172e-11 -1.1884792e-09 2.7149761e-11 -388.60857 0 Loop time of 0.492777 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608567944 -388.608568454 -388.608568454 Force two-norm initial, final = 0.0122564 2.03706e-12 Force max component initial, final = 0.0101506 1.44161e-12 Final line search alpha, max atom move = 1 1.44161e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42659 | 0.42659 | 0.42659 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016616 | 0.016616 | 0.016616 | 0.0 | 3.37 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.13 Other | | 0.04878 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 140040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140040 -388.60912 -388.60912 -100.229 -159.98273 -37.755441 -102.94884 -388.60912 0 140100 -388.60949 -388.60949 -11.989749 0.9523773 -24.703838 -12.217786 -388.60949 0 140200 -388.60953 -388.60953 0.069420846 -0.38448589 1.5317826 -0.93903415 -388.60953 0 140300 -388.60953 -388.60953 -0.02097045 -0.099866963 0.064199514 -0.027243901 -388.60953 0 140333 -388.60953 -388.60953 0.021317858 -0.0041300831 0.046126835 0.021956822 -388.60953 0 Loop time of 0.252634 on 1 procs for 293 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 = -388.609118438 -388.609534299 -388.609534299 Force two-norm initial, final = 0.237632 0.00010984 Force max component initial, final = 0.194055 5.59278e-05 Final line search alpha, max atom move = 1 5.59278e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19063 | 0.19063 | 0.19063 | 0.0 | 75.46 Neigh | 0.030432 | 0.030432 | 0.030432 | 0.0 | 12.05 Comm | 0.0091529 | 0.0091529 | 0.0091529 | 0.0 | 3.62 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.11 Other | | 0.02208 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 140333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140333 -388.61227 -388.61227 -179.14429 -269.78024 -72.009299 -195.64334 -388.61227 0 140400 -388.61384 -388.61384 -1.3411496 -2.9354088 -12.815758 11.727718 -388.61384 0 140500 -388.61393 -388.61393 -0.097842883 4.7868146 -4.2846269 -0.79571642 -388.61393 0 140600 -388.61393 -388.61393 -0.57056583 -0.44782195 -0.53167609 -0.73219945 -388.61393 0 140700 -388.61393 -388.61393 -0.9640625 -1.4193703 -0.07316733 -1.3996499 -388.61393 0 140800 -388.61393 -388.61393 -0.57367103 -0.68018055 -0.38894229 -0.65189025 -388.61393 0 140900 -388.61393 -388.61393 -0.029731567 -0.099327846 0.085135683 -0.075002539 -388.61393 0 141000 -388.61393 -388.61393 -0.030653278 -0.033010291 -0.031482685 -0.027466857 -388.61393 0 141100 -388.61393 -388.61393 -0.00075938272 -0.0014226266 -0.0010084137 0.0001528922 -388.61393 0 141200 -388.61393 -388.61393 -4.1204694e-06 6.2304948e-05 -3.732452e-05 -3.7341836e-05 -388.61393 0 141300 -388.61393 -388.61393 1.7928658e-06 1.5858197e-06 3.0365011e-06 7.5627675e-07 -388.61393 0 141400 -388.61393 -388.61393 1.730808e-08 1.680679e-08 1.7178959e-08 1.7938491e-08 -388.61393 0 141460 -388.61393 -388.61393 -1.842254e-08 -1.5835282e-08 -2.0371396e-08 -1.9060942e-08 -388.61393 0 Loop time of 0.880681 on 1 procs for 1127 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 = -388.612266014 -388.613930214 -388.613930214 Force two-norm initial, final = 0.419286 4.54872e-11 Force max component initial, final = 0.327128 2.46834e-11 Final line search alpha, max atom move = 1 2.46834e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73488 | 0.73488 | 0.73488 | 0.0 | 83.44 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 3.44 Comm | 0.029336 | 0.029336 | 0.029336 | 0.0 | 3.33 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.13 Other | | 0.08478 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 141460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141460 -388.62269 -388.62269 -208.8909 -273.75084 -103.93527 -248.98658 -388.62269 0 141500 -388.62577 -388.62577 4.8550902 1.7748025 2.0192048 10.771263 -388.62577 0 141600 -388.62614 -388.62614 -3.866246 8.9982662 1.4889941 -22.085998 -388.62614 0 141700 -388.62616 -388.62616 0.31902425 -0.12472984 -0.061845454 1.143648 -388.62616 0 141800 -388.62616 -388.62616 0.079783263 0.80392273 0.22540318 -0.78997612 -388.62616 0 141900 -388.62616 -388.62616 -0.04060597 -0.054718569 -0.013504828 -0.053594512 -388.62616 0 142000 -388.62616 -388.62616 0.0036411288 0.0049132888 5.0090045e-05 0.0059600076 -388.62616 0 142100 -388.62616 -388.62616 4.1436906e-07 -9.1272357e-06 4.269773e-06 6.1005699e-06 -388.62616 0 142200 -388.62616 -388.62616 5.2657021e-08 5.6122577e-08 1.6203754e-07 -6.0189057e-08 -388.62616 0 142300 -388.62616 -388.62616 2.3006652e-10 1.0720145e-08 1.6203622e-09 -1.1650308e-08 -388.62616 0 142389 -388.62616 -388.62616 -6.1164841e-09 -7.1681e-09 -5.7415368e-09 -5.4398155e-09 -388.62616 0 Loop time of 0.774457 on 1 procs for 929 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 = -388.622687236 -388.626157861 -388.626157861 Force two-norm initial, final = 0.477864 1.39964e-11 Force max component initial, final = 0.331732 8.68026e-12 Final line search alpha, max atom move = 1 8.68026e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59909 | 0.59909 | 0.59909 | 0.0 | 77.36 Neigh | 0.078426 | 0.078426 | 0.078426 | 0.0 | 10.13 Comm | 0.027675 | 0.027675 | 0.027675 | 0.0 | 3.57 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.11 Other | | 0.06821 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 142389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142389 -388.64734 -388.64734 -222.12404 -218.18779 -124.01598 -324.16835 -388.64734 0 142400 -388.65108 -388.65108 -30.113275 36.533389 6.5703227 -133.44354 -388.65108 0 142500 -388.65435 -388.65435 5.1317786 0.71194763 1.7038772 12.979511 -388.65435 0 142600 -388.65441 -388.65441 -2.1342985 -1.4547126 3.2320846 -8.1802674 -388.65441 0 142700 -388.65442 -388.65442 0.89580776 0.22676186 0.42564348 2.0350179 -388.65442 0 142800 -388.65442 -388.65442 0.21272947 -0.47014618 0.9233162 0.18501838 -388.65442 0 142900 -388.65442 -388.65442 0.0020889855 -0.0060245374 0.0015402931 0.010751201 -388.65442 0 143000 -388.65442 -388.65442 0.00096372218 0.0007452621 0.00044859692 0.0016973075 -388.65442 0 143100 -388.65442 -388.65442 2.6283722e-08 1.6159662e-05 -1.7230145e-05 1.1493336e-06 -388.65442 0 143200 -388.65442 -388.65442 -1.8702255e-09 1.5396667e-07 7.6047009e-08 -2.3562435e-07 -388.65442 0 143300 -388.65442 -388.65442 4.1075561e-09 3.3799738e-08 5.1551098e-09 -2.6632179e-08 -388.65442 0 143360 -388.65442 -388.65442 5.3727772e-09 8.3977909e-09 4.5312868e-09 3.1892538e-09 -388.65442 0 Loop time of 0.809313 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.647336858 -388.654416472 -388.654416472 Force two-norm initial, final = 0.518895 1.31001e-11 Force max component initial, final = 0.39249 1.0156e-11 Final line search alpha, max atom move = 1 1.0156e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62599 | 0.62599 | 0.62599 | 0.0 | 77.35 Neigh | 0.081307 | 0.081307 | 0.081307 | 0.0 | 10.05 Comm | 0.029242 | 0.029242 | 0.029242 | 0.0 | 3.61 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.11 Other | | 0.07167 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 194 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 : 143360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143360 -388.69786 -388.69786 -245.21696 -160.41702 -114.54743 -460.68643 -388.69786 0 143400 -388.70565 -388.70565 -106.44264 -142.28752 -119.52583 -57.514585 -388.70565 0 143500 -388.70839 -388.70839 53.635305 50.997552 56.099518 53.808844 -388.70839 0 143600 -388.70846 -388.70846 -1.5335163 -2.844749 -0.57661419 -1.1791857 -388.70846 0 143700 -388.70847 -388.70847 -1.1281277 -1.9344681 -0.31308447 -1.1368305 -388.70847 0 143800 -388.70847 -388.70847 -0.80192913 0.35403474 -0.81984917 -1.939973 -388.70847 0 143900 -388.70847 -388.70847 -0.31672571 -0.39324283 -0.26867279 -0.28826152 -388.70847 0 144000 -388.70847 -388.70847 -0.21875235 -0.23986553 -0.11191218 -0.30447933 -388.70847 0 144100 -388.70847 -388.70847 -0.62679216 -0.55533015 -0.62600708 -0.69903925 -388.70847 0 144200 -388.70847 -388.70847 -0.00054551448 0.00035274346 -0.0027887453 0.00079945837 -388.70847 0 144300 -388.70847 -388.70847 -1.7645553e-06 3.5591197e-05 -1.7421097e-05 -2.3463766e-05 -388.70847 0 144400 -388.70847 -388.70847 -2.0763791e-06 -1.9170066e-06 -2.4475465e-06 -1.8645843e-06 -388.70847 0 144500 -388.70847 -388.70847 -3.2028708e-09 -2.9357627e-09 -4.0446654e-09 -2.6281844e-09 -388.70847 0 144534 -388.70847 -388.70847 3.553434e-09 6.7039422e-09 4.003824e-10 3.5559775e-09 -388.70847 0 Loop time of 1.00629 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.697864041 -388.708471567 -388.708471567 Force two-norm initial, final = 0.633507 1.1743e-11 Force max component initial, final = 0.557116 8.09605e-12 Final line search alpha, max atom move = 1 8.09605e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78115 | 0.78115 | 0.78115 | 0.0 | 77.63 Neigh | 0.096424 | 0.096424 | 0.096424 | 0.0 | 9.58 Comm | 0.036166 | 0.036166 | 0.036166 | 0.0 | 3.59 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.12 Other | | 0.09108 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 224 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 : 144534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144534 -388.77921 -388.77921 -260.69487 -84.993167 -91.344795 -605.74666 -388.77921 0 144600 -388.78804 -388.78804 -33.2534 -32.326065 -55.108951 -12.325183 -388.78804 0 144700 -388.78838 -388.78838 -2.8067293 -2.0605014 -1.5339503 -4.8257363 -388.78838 0 144800 -388.78838 -388.78838 -0.14945242 0.41746658 -0.62888492 -0.23693891 -388.78838 0 144900 -388.78838 -388.78838 1.0876809 1.0793085 1.2052979 0.97843623 -388.78838 0 145000 -388.78838 -388.78838 -0.32981709 -0.14978492 -0.1176169 -0.72204945 -388.78838 0 145100 -388.78838 -388.78838 0.025918129 0.025781379 0.029016955 0.022956054 -388.78838 0 145200 -388.78838 -388.78838 0.017113043 0.028992944 0.0049765589 0.017369625 -388.78838 0 145300 -388.78838 -388.78838 1.3632219e-06 -2.0545027e-05 -1.3681246e-05 3.8315938e-05 -388.78838 0 145400 -388.78838 -388.78838 5.0841512e-08 3.3869367e-08 7.3956391e-08 4.4698778e-08 -388.78838 0 145500 -388.78838 -388.78838 -1.0302328e-09 4.0943645e-09 -3.257174e-09 -3.9278889e-09 -388.78838 0 145525 -388.78838 -388.78838 -3.5099363e-09 -3.687455e-09 -4.7673336e-09 -2.0750203e-09 -388.78838 0 Loop time of 0.834678 on 1 procs for 991 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 = -388.779210908 -388.788383328 -388.788383328 Force two-norm initial, final = 0.776947 8.24472e-12 Force max component initial, final = 0.731601 5.75236e-12 Final line search alpha, max atom move = 1 5.75236e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66448 | 0.66448 | 0.66448 | 0.0 | 79.61 Neigh | 0.062675 | 0.062675 | 0.062675 | 0.0 | 7.51 Comm | 0.028914 | 0.028914 | 0.028914 | 0.0 | 3.46 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.12 Other | | 0.07742 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 145525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145525 -388.8789 -388.8789 -275.74471 -60.250869 -90.097762 -676.88551 -388.8789 0 145600 -388.88736 -388.88736 19.05078 19.485417 17.112939 20.553986 -388.88736 0 145700 -388.88749 -388.88749 2.4920961 2.5980948 1.2676864 3.6105069 -388.88749 0 145800 -388.8875 -388.8875 -0.0056354069 -0.0017124394 -0.009993904 -0.0051998775 -388.8875 0 145900 -388.8875 -388.8875 -0.002916566 -0.0032780003 -0.0021346738 -0.003337024 -388.8875 0 145911 -388.8875 -388.8875 -0.0010292871 -0.001086313 -0.00097528552 -0.0010262627 -388.8875 0 Loop time of 0.316338 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878902096 -388.887496546 -388.887496546 Force two-norm initial, final = 0.860656 2.61941e-06 Force max component initial, final = 0.816773 1.30953e-06 Final line search alpha, max atom move = 1 1.30953e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24196 | 0.24196 | 0.24196 | 0.0 | 76.49 Neigh | 0.035424 | 0.035424 | 0.035424 | 0.0 | 11.20 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 3.58 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.11 Other | | 0.02719 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 145911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145911 -388.99177 -388.99177 -283.06586 -55.070175 -88.925027 -705.20237 -388.99177 0 146000 -388.99978 -388.99978 2.4965095 -8.6097165 -10.969939 27.069184 -388.99978 0 146100 -389.00008 -389.00008 -1.2553406 -0.46099113 -1.8129152 -1.4921155 -389.00008 0 146200 -389.00009 -389.00009 -0.1957177 -0.67289804 -1.2358054 1.3215504 -389.00009 0 146300 -389.00009 -389.00009 0.043827589 0.26123959 0.23383159 -0.36358841 -389.00009 0 146400 -389.00009 -389.00009 -0.0031678737 -0.015128943 0.0053969735 0.00022834835 -389.00009 0 146500 -389.00009 -389.00009 -7.5474318e-05 -0.00043913877 0.00035713097 -0.00014441515 -389.00009 0 146600 -389.00009 -389.00009 -1.9911186e-06 -6.5305431e-06 1.3867073e-05 -1.3309885e-05 -389.00009 0 146700 -389.00009 -389.00009 -2.635784e-08 -2.6270095e-09 -8.1273125e-08 4.8266152e-09 -389.00009 0 146746 -389.00009 -389.00009 -8.7690773e-08 -1.6644374e-07 -2.4998093e-08 -7.1630489e-08 -389.00009 0 Loop time of 0.731421 on 1 procs for 835 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 = -388.991770465 -389.000090916 -389.000090916 Force two-norm initial, final = 0.897847 2.22635e-10 Force max component initial, final = 0.850322 2.00521e-10 Final line search alpha, max atom move = 1 2.00521e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 74.56 Neigh | 0.096241 | 0.096241 | 0.096241 | 0.0 | 13.16 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 3.54 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.11 Other | | 0.063 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 236 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146746 -389.11225 -389.11225 -277.09488 -41.822977 -83.070636 -706.39102 -389.11225 0 146800 -389.12025 -389.12025 -2.6351533 5.6442749 -3.2619121 -10.287823 -389.12025 0 146900 -389.12042 -389.12042 0.23806743 -0.17617379 -1.2879779 2.178354 -389.12042 0 147000 -389.12042 -389.12042 0.36372887 -0.36971817 1.8781516 -0.41724679 -389.12042 0 147100 -389.12042 -389.12042 -0.2720671 -0.26617658 -0.28239334 -0.26763139 -389.12042 0 147200 -389.12042 -389.12042 -0.04032529 -0.07994035 0.0051170185 -0.046152538 -389.12042 0 147300 -389.12042 -389.12042 3.0244071e-05 -3.7717753e-05 8.0146484e-05 4.8303481e-05 -389.12042 0 147400 -389.12042 -389.12042 1.5962486e-05 -3.1131733e-05 5.0987767e-05 2.8031424e-05 -389.12042 0 147500 -389.12042 -389.12042 -2.9604044e-08 -3.5125933e-07 -7.0056549e-07 9.6301269e-07 -389.12042 0 147568 -389.12042 -389.12042 8.0067551e-09 4.8581455e-09 1.1157141e-08 8.0049791e-09 -389.12042 0 Loop time of 0.648105 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112247567 -389.120421981 -389.120421981 Force two-norm initial, final = 0.902043 4.22772e-11 Force max component initial, final = 0.851245 1.34389e-11 Final line search alpha, max atom move = 1 1.34389e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52259 | 0.52259 | 0.52259 | 0.0 | 80.63 Neigh | 0.043813 | 0.043813 | 0.043813 | 0.0 | 6.76 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 3.31 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.05932 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 147568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147568 -389.23314 -389.23314 -242.84635 -31.899566 -56.343657 -640.29584 -389.23314 0 147600 -389.23967 -389.23967 -64.785894 -143.13647 -72.967971 21.746762 -389.23967 0 147700 -389.24001 -389.24001 -1.8220523 -1.2484012 -1.5935201 -2.6242356 -389.24001 0 147800 -389.24002 -389.24002 0.1737351 0.086957832 0.091496942 0.34275053 -389.24002 0 147900 -389.24002 -389.24002 1.4433093e-07 -0.0025872378 -0.016594013 0.019181684 -389.24002 0 148000 -389.24002 -389.24002 0.0001155364 0.00018076252 0.0002551056 -8.9258934e-05 -389.24002 0 148100 -389.24002 -389.24002 -1.6481579e-05 -1.7297684e-05 -1.6033977e-05 -1.6113075e-05 -389.24002 0 148200 -389.24002 -389.24002 -7.4264129e-08 2.8979582e-07 1.0521023e-06 -1.5646905e-06 -389.24002 0 148300 -389.24002 -389.24002 1.805836e-09 -7.7494049e-10 -1.4515371e-08 2.0707819e-08 -389.24002 0 148317 -389.24002 -389.24002 -1.1090917e-08 -9.3998052e-09 -1.4835175e-08 -9.0377713e-09 -389.24002 0 Loop time of 0.61851 on 1 procs for 749 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 = -389.233144636 -389.240016248 -389.240016248 Force two-norm initial, final = 0.821179 2.70001e-11 Force max component initial, final = 0.771222 1.78624e-11 Final line search alpha, max atom move = 1 1.78624e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49081 | 0.49081 | 0.49081 | 0.0 | 79.35 Neigh | 0.05006 | 0.05006 | 0.05006 | 0.0 | 8.09 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 3.34 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.11 Other | | 0.05615 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 116 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 : 148317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148317 -389.3447 -389.3447 -234.30725 -91.57502 -30.47306 -580.87368 -389.3447 0 148400 -389.35063 -389.35063 0.15694394 3.8922092 -5.6006644 2.1792871 -389.35063 0 148500 -389.35065 -389.35065 4.3631693 4.6057645 4.3822643 4.1014791 -389.35065 0 148600 -389.35065 -389.35065 -1.7780311 -0.48469509 -3.2711869 -1.5782113 -389.35065 0 148700 -389.35065 -389.35065 -0.023895243 0.026995686 -0.060532282 -0.038149134 -389.35065 0 148800 -389.35065 -389.35065 0.0072727614 0.0091232417 0.008220052 0.0044749905 -389.35065 0 148900 -389.35065 -389.35065 9.371795e-05 0.0016700277 0.0017237777 -0.0031126515 -389.35065 0 149000 -389.35065 -389.35065 -2.3620196e-05 -2.0124191e-05 -1.6305036e-05 -3.4431361e-05 -389.35065 0 149100 -389.35065 -389.35065 3.9611444e-08 1.7932609e-07 2.6084326e-07 -3.2133502e-07 -389.35065 0 149121 -389.35065 -389.35065 3.4874898e-09 -9.580191e-09 1.0059897e-09 1.9036671e-08 -389.35065 0 Loop time of 0.620011 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344696355 -389.350651048 -389.350651048 Force two-norm initial, final = 0.754427 3.75822e-11 Force max component initial, final = 0.699399 2.29265e-11 Final line search alpha, max atom move = 1 2.29265e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50879 | 0.50879 | 0.50879 | 0.0 | 82.06 Neigh | 0.032696 | 0.032696 | 0.032696 | 0.0 | 5.27 Comm | 0.020212 | 0.020212 | 0.020212 | 0.0 | 3.26 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.12 Other | | 0.05742 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149121 -389.44153 -389.44153 -216.04664 -150.79986 -0.56303205 -496.77703 -389.44153 0 149200 -389.44595 -389.44595 -1.8753861 -51.691893 30.313948 15.751787 -389.44595 0 149300 -389.44598 -389.44598 1.1654451 1.1737468 -0.2294612 2.5520496 -389.44598 0 149400 -389.44598 -389.44598 0.56519494 2.2268044 -0.030825448 -0.50039412 -389.44598 0 149500 -389.44598 -389.44598 -0.0034714427 0.0012453214 -0.00087487384 -0.010784776 -389.44598 0 149600 -389.44598 -389.44598 -0.00050726263 -0.0033698782 0.0011348155 0.00071327477 -389.44598 0 149700 -389.44598 -389.44598 -1.1324591e-06 -1.1887505e-06 -8.3763566e-07 -1.3709912e-06 -389.44598 0 149800 -389.44598 -389.44598 -2.1412824e-07 -2.0090178e-07 -2.5085642e-07 -1.9062653e-07 -389.44598 0 149876 -389.44598 -389.44598 6.487735e-09 5.5456581e-09 4.7775502e-09 9.1399965e-09 -389.44598 0 Loop time of 0.5832 on 1 procs for 755 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 = -389.441531466 -389.445980315 -389.445980315 Force two-norm initial, final = 0.664879 2.28769e-11 Force max component initial, final = 0.597953 1.10035e-11 Final line search alpha, max atom move = 1 1.10035e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47946 | 0.47946 | 0.47946 | 0.0 | 82.21 Neigh | 0.02951 | 0.02951 | 0.02951 | 0.0 | 5.06 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 3.26 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.12 Other | | 0.05442 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 149876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149876 -389.51691 -389.51691 -157.01378 -164.90852 39.698109 -345.83092 -389.51691 0 149900 -389.51926 -389.51926 -1.968886 3.7326246 -4.8194283 -4.8198544 -389.51926 0 150000 -389.51942 -389.51942 -2.4009432 1.9840563 1.5386236 -10.725509 -389.51942 0 150100 -389.51942 -389.51942 2.175547 1.7078273 1.9647552 2.8540587 -389.51942 0 150200 -389.51942 -389.51942 -0.073702598 -0.019980412 0.20778151 -0.40890889 -389.51942 0 150300 -389.51942 -389.51942 -0.00093844641 -0.0040551763 0.0060287332 -0.0047888962 -389.51942 0 150400 -389.51942 -389.51942 -0.0001182087 0.00012428851 -0.0001894817 -0.00028943291 -389.51942 0 150500 -389.51942 -389.51942 -2.0280116e-07 -3.8813276e-07 -3.416273e-07 1.2135657e-07 -389.51942 0 150589 -389.51942 -389.51942 2.089213e-08 1.9615484e-08 2.3164418e-08 1.9896486e-08 -389.51942 0 Loop time of 0.562486 on 1 procs for 713 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516912345 -389.519417983 -389.519417983 Force two-norm initial, final = 0.49465 4.98016e-11 Force max component initial, final = 0.416153 2.78645e-11 Final line search alpha, max atom move = 1 2.78645e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45676 | 0.45676 | 0.45676 | 0.0 | 81.20 Neigh | 0.033804 | 0.033804 | 0.033804 | 0.0 | 6.01 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 3.28 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.13 Other | | 0.05261 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150589 -389.5667 -389.5667 -91.241731 -151.04743 63.520491 -186.19825 -389.5667 0 150600 -389.56755 -389.56755 4.4628003 0.28655084 8.8828684 4.2189816 -389.56755 0 150700 -389.56767 -389.56767 0.82757602 0.52131436 2.0315717 -0.070158009 -389.56767 0 150800 -389.56767 -389.56767 -0.79141122 -0.50116094 -1.7195514 -0.15352135 -389.56767 0 150900 -389.56767 -389.56767 -0.78554659 -0.884327 -1.4624295 -0.0098832547 -389.56767 0 151000 -389.56767 -389.56767 -0.084465257 -0.085743359 -0.097954901 -0.069697512 -389.56767 0 151100 -389.56767 -389.56767 -4.9152143e-05 -3.68563e-05 -1.8117425e-05 -9.2482705e-05 -389.56767 0 151200 -389.56767 -389.56767 1.9536528e-07 3.3892158e-07 1.6946861e-07 7.7705651e-08 -389.56767 0 151300 -389.56767 -389.56767 9.9177544e-10 5.6843551e-09 2.4835273e-09 -5.192556e-09 -389.56767 0 151307 -389.56767 -389.56767 -1.5042565e-10 2.7788149e-10 1.4086501e-09 -2.1378085e-09 -389.56767 0 Loop time of 0.537603 on 1 procs for 718 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 = -389.56670307 -389.56766966 -389.56766966 Force two-norm initial, final = 0.316967 4.47198e-12 Force max component initial, final = 0.224017 2.57216e-12 Final line search alpha, max atom move = 1 2.57216e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45545 | 0.45545 | 0.45545 | 0.0 | 84.72 Neigh | 0.01278 | 0.01278 | 0.01278 | 0.0 | 2.38 Comm | 0.016874 | 0.016874 | 0.016874 | 0.0 | 3.14 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.12 Other | | 0.05169 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 151307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151307 -389.5915 -389.5915 -12.779498 -86.163443 75.031755 -27.206805 -389.5915 0 151400 -389.5916 -389.5916 0.007793736 0.39326327 0.015709456 -0.38559151 -389.5916 0 151500 -389.5916 -389.5916 0.002954094 0.0017900644 0.0074636721 -0.00039145453 -389.5916 0 151600 -389.5916 -389.5916 0.007881609 0.012523691 0.0066975229 0.0044236131 -389.5916 0 151700 -389.5916 -389.5916 0.0011175574 0.0011848524 0.0010448463 0.0011229736 -389.5916 0 151800 -389.5916 -389.5916 4.7883485e-07 4.4508479e-07 4.8317731e-07 5.0824244e-07 -389.5916 0 151900 -389.5916 -389.5916 2.7290922e-08 4.2100018e-08 6.0861856e-09 3.3686563e-08 -389.5916 0 151979 -389.5916 -389.5916 -4.3486213e-09 -3.7035879e-09 -8.717781e-09 -6.2449494e-10 -389.5916 0 Loop time of 0.508735 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 = -389.59150314 -389.591603268 -389.591603268 Force two-norm initial, final = 0.145727 1.16241e-11 Force max component initial, final = 0.103651 1.04855e-11 Final line search alpha, max atom move = 1 1.04855e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43869 | 0.43869 | 0.43869 | 0.0 | 86.23 Neigh | 0.0028303 | 0.0028303 | 0.0028303 | 0.0 | 0.56 Comm | 0.015733 | 0.015733 | 0.015733 | 0.0 | 3.09 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.13 Other | | 0.05074 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 151979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151979 -389.59336 -389.59336 31.035847 -37.400277 77.119255 53.388563 -389.59336 0 152000 -389.59338 -389.59338 -0.67358573 7.0553196 -1.4246058 -7.651471 -389.59338 0 152100 -389.59338 -389.59338 0.053191549 0.058130503 0.053864418 0.047579727 -389.59338 0 152200 -389.59338 -389.59338 0.0038245471 0.0051099608 0.0042701576 0.0020935229 -389.59338 0 152214 -389.59338 -389.59338 0.0092368024 0.0084106917 0.0098197354 0.0094799799 -389.59338 0 Loop time of 0.196678 on 1 procs for 235 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 = -389.593355395 -389.593382342 -389.593382342 Force two-norm initial, final = 0.121956 2.1352e-05 Force max component initial, final = 0.0927699 1.18119e-05 Final line search alpha, max atom move = 1 1.18119e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16635 | 0.16635 | 0.16635 | 0.0 | 84.58 Neigh | 0.0040386 | 0.0040386 | 0.0040386 | 0.0 | 2.05 Comm | 0.0062742 | 0.0062742 | 0.0062742 | 0.0 | 3.19 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.12 Other | | 0.01972 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152214 -389.56839 -389.56839 37.262195 8.8989327 25.412808 77.474845 -389.56839 0 152300 -389.56857 -389.56857 1.7624512 2.0117522 1.7516544 1.523947 -389.56857 0 152400 -389.56857 -389.56857 0.076203564 -0.21032087 0.14160664 0.29732493 -389.56857 0 152500 -389.56857 -389.56857 -0.3207487 -0.43293091 -0.213794 -0.3155212 -389.56857 0 152600 -389.56857 -389.56857 -0.0030630077 -0.003271207 -0.0040429492 -0.0018748668 -389.56857 0 152616 -389.56857 -389.56857 -0.00058973238 -0.00091596623 -0.00046558084 -0.00038765007 -389.56857 0 Loop time of 0.314992 on 1 procs for 402 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 = -389.568391455 -389.568573337 -389.568573337 Force two-norm initial, final = 0.110569 6.68702e-06 Force max component initial, final = 0.0932013 2.13191e-06 Final line search alpha, max atom move = 1 2.13191e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26734 | 0.26734 | 0.26734 | 0.0 | 84.87 Neigh | 0.0067191 | 0.0067191 | 0.0067191 | 0.0 | 2.13 Comm | 0.0097556 | 0.0097556 | 0.0097556 | 0.0 | 3.10 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.13 Other | | 0.0307 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 152616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152616 -389.54591 -389.54591 93.392084 1.0191422 101.94362 177.21349 -389.54591 0 152700 -389.54636 -389.54636 -0.26494219 -2.138978 0.94937032 0.39478116 -389.54636 0 152800 -389.54636 -389.54636 0.13842724 0.04706304 0.35478195 0.01343674 -389.54636 0 152900 -389.54636 -389.54636 0.040314087 -0.083448855 0.10245192 0.1019392 -389.54636 0 153000 -389.54636 -389.54636 -0.011177978 -0.0097892662 -0.014201925 -0.009542744 -389.54636 0 153100 -389.54636 -389.54636 3.2600146e-05 0.00055592084 -7.8521259e-05 -0.00037959915 -389.54636 0 153200 -389.54636 -389.54636 -4.5178862e-07 6.9151955e-07 -1.1212663e-06 -9.2561916e-07 -389.54636 0 153300 -389.54636 -389.54636 2.0793041e-07 2.1744446e-07 2.1575861e-07 1.9058817e-07 -389.54636 0 153400 -389.54636 -389.54636 -5.8408738e-09 6.8473755e-09 -2.7560238e-08 3.1902409e-09 -389.54636 0 153441 -389.54636 -389.54636 2.2948674e-09 -8.540804e-10 6.971681e-09 7.6700146e-10 -389.54636 0 Loop time of 0.614507 on 1 procs for 825 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 = -389.545909532 -389.546359145 -389.546359145 Force two-norm initial, final = 0.256408 9.98362e-12 Force max component initial, final = 0.213195 8.38758e-12 Final line search alpha, max atom move = 1 8.38758e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52405 | 0.52405 | 0.52405 | 0.0 | 85.28 Neigh | 0.011243 | 0.011243 | 0.011243 | 0.0 | 1.83 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 3.10 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.12 Other | | 0.05929 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 153441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153441 -389.50861 -389.50861 63.598006 -44.567494 90.548918 144.81259 -389.50861 0 153500 -389.50911 -389.50911 3.2125392 1.6812466 2.8943753 5.0619958 -389.50911 0 153600 -389.50912 -389.50912 1.7349177 2.522728 2.6008625 0.081162463 -389.50912 0 153700 -389.50912 -389.50912 -0.33055434 -0.50182266 -0.48599572 -0.0038446459 -389.50912 0 153800 -389.50912 -389.50912 -0.00080623772 -0.0076482015 -0.0030924167 0.008321905 -389.50912 0 153836 -389.50912 -389.50912 0.0010358337 0.003021057 0.0088470286 -0.0087605846 -389.50912 0 Loop time of 0.338539 on 1 procs for 395 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 = -389.508610591 -389.509116714 -389.509116714 Force two-norm initial, final = 0.22849 2.046e-05 Force max component initial, final = 0.174233 1.06444e-05 Final line search alpha, max atom move = 1 1.06444e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27969 | 0.27969 | 0.27969 | 0.0 | 82.62 Neigh | 0.014649 | 0.014649 | 0.014649 | 0.0 | 4.33 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 3.21 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.11 Other | | 0.03287 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153836 -389.46271 -389.46271 41.769053 -72.013464 80.899017 116.42161 -389.46271 0 153900 -389.46322 -389.46322 -0.44956706 -0.63797887 -2.9858966 2.2751743 -389.46322 0 154000 -389.46322 -389.46322 -0.02388183 -0.11593125 0.055832875 -0.011547113 -389.46322 0 154100 -389.46322 -389.46322 -0.051744546 -0.086606956 0.17947466 -0.24810134 -389.46322 0 154200 -389.46322 -389.46322 -0.0025556578 -0.0073151364 0.0006214112 -0.00097324817 -389.46322 0 154229 -389.46322 -389.46322 6.6164978e-05 -0.00035482002 0.0011942719 -0.00064095695 -389.46322 0 Loop time of 0.295158 on 1 procs for 393 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 = -389.462709176 -389.463216769 -389.463216769 Force two-norm initial, final = 0.210334 5.03658e-06 Force max component initial, final = 0.140084 1.43697e-06 Final line search alpha, max atom move = 1 1.43697e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24928 | 0.24928 | 0.24928 | 0.0 | 84.46 Neigh | 0.0082853 | 0.0082853 | 0.0082853 | 0.0 | 2.81 Comm | 0.0092969 | 0.0092969 | 0.0092969 | 0.0 | 3.15 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.12 Other | | 0.02787 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 154229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154229 -389.41482 -389.41482 83.727097 11.086659 77.189001 162.90563 -389.41482 0 154300 -389.41544 -389.41544 -0.81612398 -1.4422547 -4.1222684 3.1161511 -389.41544 0 154400 -389.41544 -389.41544 0.0040010578 -0.092188198 0.043405568 0.060785803 -389.41544 0 154500 -389.41544 -389.41544 8.4218365e-06 5.4937825e-05 6.0491152e-05 -9.0163468e-05 -389.41544 0 154600 -389.41544 -389.41544 2.4812484e-05 2.0406009e-05 2.6151527e-05 2.7879917e-05 -389.41544 0 154700 -389.41544 -389.41544 1.2442462e-09 -1.4262511e-08 4.8745059e-08 -3.074981e-08 -389.41544 0 154736 -389.41544 -389.41544 5.9258758e-09 1.9885457e-08 7.0353364e-09 -9.1431665e-09 -389.41544 0 Loop time of 0.397283 on 1 procs for 507 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 = -389.41481614 -389.415440435 -389.415440435 Force two-norm initial, final = 0.236024 3.02518e-11 Force max component initial, final = 0.196024 2.3931e-11 Final line search alpha, max atom move = 1 2.3931e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33526 | 0.33526 | 0.33526 | 0.0 | 84.39 Neigh | 0.011029 | 0.011029 | 0.011029 | 0.0 | 2.78 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 3.14 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.13 Other | | 0.03791 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 154736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154736 -389.37131 -389.37131 167.43536 156.95093 76.355712 268.99943 -389.37131 0 154800 -389.37218 -389.37218 -0.84876029 2.2239959 11.013861 -15.784138 -389.37218 0 154900 -389.37219 -389.37219 -0.1495323 0.19966374 -0.46448193 -0.18377872 -389.37219 0 155000 -389.37219 -389.37219 -0.048882431 -0.15613489 -0.099214756 0.10870236 -389.37219 0 155100 -389.37219 -389.37219 -0.015164615 0.0018651485 -0.026821879 -0.020537115 -389.37219 0 155200 -389.37219 -389.37219 -2.4938094e-05 -0.00066867074 0.00066533833 -7.1481879e-05 -389.37219 0 155233 -389.37219 -389.37219 0.00012206184 0.00011051351 0.00012732021 0.00012835179 -389.37219 0 Loop time of 0.399422 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371310858 -389.372193034 -389.372193034 Force two-norm initial, final = 0.397205 2.56253e-07 Force max component initial, final = 0.32372 1.54463e-07 Final line search alpha, max atom move = 1 1.54463e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32383 | 0.32383 | 0.32383 | 0.0 | 81.07 Neigh | 0.025449 | 0.025449 | 0.025449 | 0.0 | 6.37 Comm | 0.012952 | 0.012952 | 0.012952 | 0.0 | 3.24 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.11 Other | | 0.03663 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 155233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155233 -389.33556 -389.33556 244.10023 281.7337 73.611902 376.9551 -389.33556 0 155300 -389.33668 -389.33668 0.5420338 0.96128323 0.14416018 0.520658 -389.33668 0 155400 -389.33672 -389.33672 -0.44709831 -0.49930608 -0.36437959 -0.47760926 -389.33672 0 155500 -389.33672 -389.33672 0.01206074 0.015075567 0.031347834 -0.010241181 -389.33672 0 155583 -389.33672 -389.33672 1.9301785e-05 0.00028928869 -0.012707267 0.012475883 -389.33672 0 Loop time of 0.290346 on 1 procs for 350 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 = -389.335559363 -389.336722944 -389.336722944 Force two-norm initial, final = 0.580502 2.17347e-05 Force max component initial, final = 0.453734 1.53038e-05 Final line search alpha, max atom move = 1 1.53038e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23129 | 0.23129 | 0.23129 | 0.0 | 79.66 Neigh | 0.022557 | 0.022557 | 0.022557 | 0.0 | 7.77 Comm | 0.0096235 | 0.0096235 | 0.0096235 | 0.0 | 3.31 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.12 Other | | 0.02647 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 155583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155583 -389.30793 -389.30793 257.89791 281.71823 61.119261 430.85624 -389.30793 0 155600 -389.30878 -389.30878 16.139289 -13.769722 50.733725 11.453863 -389.30878 0 155700 -389.30914 -389.30914 -4.1899851 -5.1763283 -5.1640552 -2.2295717 -389.30914 0 155800 -389.30914 -389.30914 -1.5543152 -0.29926297 -0.26257047 -4.1011123 -389.30914 0 155900 -389.30914 -389.30914 0.21712499 -0.19421367 -0.2941965 1.1397851 -389.30914 0 156000 -389.30914 -389.30914 0.0038073237 -0.028884388 0.013783661 0.026522698 -389.30914 0 156100 -389.30914 -389.30914 1.6397127e-05 -0.0039424332 0.0015881822 0.0024034423 -389.30914 0 156200 -389.30914 -389.30914 -0.000102546 -8.9731154e-05 -0.00011532791 -0.00010257895 -389.30914 0 156300 -389.30914 -389.30914 -3.2574274e-07 -3.2387976e-07 -3.3408388e-07 -3.1926459e-07 -389.30914 0 156400 -389.30914 -389.30914 1.8766643e-07 2.6812018e-07 1.137727e-07 1.8110642e-07 -389.30914 0 156500 -389.30914 -389.30914 3.6928199e-09 2.0652913e-09 3.1896916e-09 5.8234767e-09 -389.30914 0 156577 -389.30914 -389.30914 -9.3581697e-10 -2.4014913e-09 6.0871826e-09 -6.4931422e-09 -389.30914 0 Loop time of 0.741153 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307927591 -389.309142005 -389.309142005 Force two-norm initial, final = 0.629307 1.27921e-11 Force max component initial, final = 0.518776 7.81792e-12 Final line search alpha, max atom move = 1 7.81792e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62672 | 0.62672 | 0.62672 | 0.0 | 84.56 Neigh | 0.020248 | 0.020248 | 0.020248 | 0.0 | 2.73 Comm | 0.023258 | 0.023258 | 0.023258 | 0.0 | 3.14 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.12 Other | | 0.06983 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 156577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156577 -389.28814 -389.28814 212.55406 172.69282 36.962641 428.00671 -389.28814 0 156600 -389.28899 -389.28899 -29.772253 -47.929544 -49.920695 8.5334797 -389.28899 0 156700 -389.28915 -389.28915 1.0864428 0.25587269 -1.4895945 4.4930501 -389.28915 0 156800 -389.28915 -389.28915 0.46139729 0.80629246 0.47145198 0.10644743 -389.28915 0 156900 -389.28915 -389.28915 -0.42059724 -0.850004 0.13091517 -0.54270291 -389.28915 0 157000 -389.28915 -389.28915 -0.0032529637 -0.044477154 -0.0014177043 0.036135967 -389.28915 0 157100 -389.28915 -389.28915 -2.3616672e-05 9.5287934e-05 -3.1006974e-05 -0.00013513098 -389.28915 0 157200 -389.28915 -389.28915 -1.0728031e-07 6.8483359e-07 -1.1353097e-06 1.2863521e-07 -389.28915 0 157253 -389.28915 -389.28915 8.6481698e-09 1.5051375e-08 5.96764e-09 4.9254942e-09 -389.28915 0 Loop time of 0.539514 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 = -389.28814229 -389.289151489 -389.289151489 Force two-norm initial, final = 0.561021 6.2127e-11 Force max component initial, final = 0.515513 1.8132e-11 Final line search alpha, max atom move = 1 1.8132e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43704 | 0.43704 | 0.43704 | 0.0 | 81.01 Neigh | 0.033338 | 0.033338 | 0.033338 | 0.0 | 6.18 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.31 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.13 Other | | 0.05043 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 82 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 : 157253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157253 -389.27492 -389.27492 134.97155 12.436216 5.5575504 386.92087 -389.27492 0 157300 -389.27561 -389.27561 -13.417381 -10.563944 -0.89836422 -28.789836 -389.27561 0 157400 -389.27566 -389.27566 -0.86124978 -1.0101803 -0.20302203 -1.370547 -389.27566 0 157500 -389.27566 -389.27566 -0.096231034 -0.18941869 -0.15013133 0.050856912 -389.27566 0 157600 -389.27566 -389.27566 -0.06199169 -0.096484757 -0.13015711 0.040666794 -389.27566 0 157700 -389.27566 -389.27566 0.0026577107 0.012656733 0.016901976 -0.021585577 -389.27566 0 157800 -389.27566 -389.27566 0.014645856 0.083751935 0.070888951 -0.11070332 -389.27566 0 157900 -389.27566 -389.27566 0.010337218 0.0084073242 0.0006176069 0.021986722 -389.27566 0 158000 -389.27566 -389.27566 9.3586655e-05 8.9308416e-05 0.00015811425 3.3337303e-05 -389.27566 0 158100 -389.27566 -389.27566 -5.2505314e-08 2.4322672e-07 -2.5359283e-07 -1.4714983e-07 -389.27566 0 158200 -389.27566 -389.27566 -1.7731794e-11 -3.2578966e-09 -4.6866506e-09 7.8913518e-09 -389.27566 0 158300 -389.27566 -389.27566 1.118321e-09 2.4832517e-09 -3.3043444e-10 1.2021457e-09 -389.27566 0 158375 -389.27566 -389.27566 1.7222145e-10 1.8047071e-10 -5.7877386e-10 9.149675e-10 -389.27566 0 Loop time of 0.851323 on 1 procs for 1122 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 = -389.274917527 -389.275663153 -389.275663153 Force two-norm initial, final = 0.468491 1.64699e-12 Force max component initial, final = 0.466153 1.10203e-12 Final line search alpha, max atom move = 1 1.10203e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71874 | 0.71874 | 0.71874 | 0.0 | 84.43 Neigh | 0.022946 | 0.022946 | 0.022946 | 0.0 | 2.70 Comm | 0.028223 | 0.028223 | 0.028223 | 0.0 | 3.32 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.12 Other | | 0.08014 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 158375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158375 -389.26779 -389.26779 69.213099 -116.90526 -13.553362 338.09792 -389.26779 0 158400 -389.26831 -389.26831 2.707593 3.4107633 2.2713697 2.4406459 -389.26831 0 158500 -389.26839 -389.26839 0.063452432 -0.034752059 0.38211398 -0.15700463 -389.26839 0 158600 -389.26839 -389.26839 -0.0041406855 -0.003010266 -0.061618582 0.052206792 -389.26839 0 158700 -389.26839 -389.26839 -1.0619933e-05 -2.7639068e-05 -0.00012780405 0.00012358332 -389.26839 0 158800 -389.26839 -389.26839 -5.8727747e-07 -6.6643045e-07 -5.1233949e-07 -5.8306247e-07 -389.26839 0 158900 -389.26839 -389.26839 3.4250919e-09 -9.5030173e-09 9.4012895e-09 1.0377003e-08 -389.26839 0 158999 -389.26839 -389.26839 3.03458e-10 3.0884826e-09 -2.1626911e-09 -1.5417503e-11 -389.26839 0 Loop time of 0.494097 on 1 procs for 624 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 = -389.26778784 -389.26838653 -389.26838653 Force two-norm initial, final = 0.433226 5.19115e-12 Force max component initial, final = 0.407404 3.7229e-12 Final line search alpha, max atom move = 1 3.7229e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41136 | 0.41136 | 0.41136 | 0.0 | 83.25 Neigh | 0.018208 | 0.018208 | 0.018208 | 0.0 | 3.69 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 3.34 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.11 Other | | 0.04739 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 158999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158999 -389.26726 -389.26726 37.72829 -151.8416 -19.27365 284.30012 -389.26726 0 159000 -389.26736 -389.26736 -92.623834 -105.11971 -94.99851 -77.753284 -389.26736 0 159100 -389.26771 -389.26771 -1.61576 1.3143178 0.72045162 -6.8820495 -389.26771 0 159200 -389.26772 -389.26772 -0.36865021 -2.4156436 1.1817761 0.12791694 -389.26772 0 159300 -389.26773 -389.26773 -2.1818438 -2.4697706 -1.6958925 -2.3798682 -389.26773 0 159400 -389.26773 -389.26773 -0.76490957 -1.1554985 -0.54252756 -0.59670265 -389.26773 0 159500 -389.26773 -389.26773 -0.015185809 -0.022687948 -0.014882024 -0.0079874552 -389.26773 0 159600 -389.26773 -389.26773 -2.4947957e-05 -3.7251062e-05 -2.8294704e-05 -9.2981061e-06 -389.26773 0 159667 -389.26773 -389.26773 3.7602863e-06 4.9471622e-06 8.3794221e-06 -2.0457254e-06 -389.26773 0 Loop time of 0.53072 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267261376 -389.267729472 -389.267729472 Force two-norm initial, final = 0.39116 1.58419e-08 Force max component initial, final = 0.342612 1.00996e-08 Final line search alpha, max atom move = 1 1.00996e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43464 | 0.43464 | 0.43464 | 0.0 | 81.90 Neigh | 0.028788 | 0.028788 | 0.028788 | 0.0 | 5.42 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 3.37 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.04865 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 68 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 : 159667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159667 -389.274 -389.274 -0.7764559 -150.56358 -15.477523 163.71174 -389.274 0 159700 -389.27426 -389.27426 -0.70249992 -7.3983332 2.1813696 3.1094638 -389.27426 0 159800 -389.27429 -389.27429 0.45593699 1.3749686 0.5360458 -0.54320345 -389.27429 0 159900 -389.27429 -389.27429 -0.15406188 0.64271554 -0.11108013 -0.99382106 -389.27429 0 160000 -389.27429 -389.27429 -0.4974293 -0.40439549 -0.51630716 -0.57158524 -389.27429 0 160100 -389.27429 -389.27429 -0.0011643448 -0.00047697384 -0.0011259992 -0.0018900614 -389.27429 0 160200 -389.27429 -389.27429 -1.5654118e-08 -1.1050482e-06 1.8313136e-06 -7.7322774e-07 -389.27429 0 160270 -389.27429 -389.27429 3.311067e-09 -9.4267502e-09 9.6391234e-09 9.7208277e-09 -389.27429 0 Loop time of 0.524775 on 1 procs for 603 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 = -389.274003983 -389.27428597 -389.27428597 Force two-norm initial, final = 0.273677 2.24507e-11 Force max component initial, final = 0.197304 1.17123e-11 Final line search alpha, max atom move = 1 1.17123e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42144 | 0.42144 | 0.42144 | 0.0 | 80.31 Neigh | 0.035756 | 0.035756 | 0.035756 | 0.0 | 6.81 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 3.43 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.11 Other | | 0.04886 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 160270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160270 -389.28757 -389.28757 -39.128826 -130.55883 -15.669579 28.841926 -389.28757 0 160300 -389.28793 -389.28793 0.32838653 1.7183614 0.084636536 -0.81783834 -389.28793 0 160400 -389.28794 -389.28794 -0.2555735 -0.8274316 -0.23963585 0.30034697 -389.28794 0 160500 -389.28794 -389.28794 -0.012423034 -0.065295189 -0.02550674 0.053532825 -389.28794 0 160536 -389.28794 -389.28794 0.0017198925 0.022668601 -0.014337195 -0.0031717282 -389.28794 0 Loop time of 0.193998 on 1 procs for 266 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 = -389.287568722 -389.287935105 -389.287935105 Force two-norm initial, final = 0.176605 4.35218e-05 Force max component initial, final = 0.157349 2.73234e-05 Final line search alpha, max atom move = 1 2.73234e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16584 | 0.16584 | 0.16584 | 0.0 | 85.48 Neigh | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 1.66 Comm | 0.0063152 | 0.0063152 | 0.0063152 | 0.0 | 3.26 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.15 Other | | 0.01828 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 160536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160536 -389.30652 -389.30652 -61.041521 -114.78034 -18.538079 -49.806143 -389.30652 0 160600 -389.30695 -389.30695 1.3607301 4.9528876 -5.0593204 4.1886231 -389.30695 0 160700 -389.30696 -389.30696 0.26613413 0.3134033 1.9006682 -1.4156691 -389.30696 0 160800 -389.30696 -389.30696 0.73373335 0.65394051 0.90833941 0.63892012 -389.30696 0 160900 -389.30696 -389.30696 0.015270194 -0.021678485 0.029234066 0.038255 -389.30696 0 161000 -389.30696 -389.30696 -0.011193037 -0.013495836 -0.010492129 -0.0095911448 -389.30696 0 161100 -389.30696 -389.30696 -2.4777954e-08 2.9631246e-05 -2.0672383e-05 -9.0331969e-06 -389.30696 0 161200 -389.30696 -389.30696 2.1342746e-07 1.6429244e-07 2.4448752e-07 2.3150241e-07 -389.30696 0 161300 -389.30696 -389.30696 -9.8811469e-08 6.8397166e-08 -2.768997e-07 -8.7931868e-08 -389.30696 0 161400 -389.30696 -389.30696 -1.1773505e-08 -8.6382306e-09 -1.3067243e-08 -1.3615043e-08 -389.30696 0 161404 -389.30696 -389.30696 -1.4617151e-09 1.6539211e-09 -2.1487104e-09 -3.8903561e-09 -389.30696 0 Loop time of 0.694634 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 = -389.306518788 -389.306956198 -389.306956198 Force two-norm initial, final = 0.167318 8.39716e-12 Force max component initial, final = 0.138322 4.68799e-12 Final line search alpha, max atom move = 1 4.68799e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5794 | 0.5794 | 0.5794 | 0.0 | 83.41 Neigh | 0.024523 | 0.024523 | 0.024523 | 0.0 | 3.53 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 3.28 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.13 Other | | 0.06685 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161404 -389.32593 -389.32593 -71.959644 -109.25315 -16.717658 -89.908128 -389.32593 0 161500 -389.32632 -389.32632 -2.8735479 -3.2353923 -2.8569104 -2.5283409 -389.32632 0 161600 -389.32633 -389.32633 -0.77447442 -1.2411274 -1.0813803 -0.00091560602 -389.32633 0 161700 -389.32633 -389.32633 -0.5932203 0.37827551 -1.6782105 -0.47972596 -389.32633 0 161800 -389.32633 -389.32633 0.038808842 0.027679277 0.074944659 0.013802589 -389.32633 0 161900 -389.32633 -389.32633 -0.0051015554 -0.0051038981 -0.0047987767 -0.0054019915 -389.32633 0 161945 -389.32633 -389.32633 -0.00042786815 -0.00044291948 -0.00091668753 7.6002551e-05 -389.32633 0 Loop time of 0.417569 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325934795 -389.326333041 -389.326333041 Force two-norm initial, final = 0.181688 1.23482e-06 Force max component initial, final = 0.131643 1.10429e-06 Final line search alpha, max atom move = 1 1.10429e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35713 | 0.35713 | 0.35713 | 0.0 | 85.53 Neigh | 0.0057774 | 0.0057774 | 0.0057774 | 0.0 | 1.38 Comm | 0.013452 | 0.013452 | 0.013452 | 0.0 | 3.22 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.0406 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 161945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161945 -389.34027 -389.34027 -44.078238 -40.436871 -21.622587 -70.175256 -389.34027 0 162000 -389.34042 -389.34042 0.010569977 0.08271746 0.10344977 -0.1544573 -389.34042 0 162100 -389.34043 -389.34043 -0.2831761 -0.41952873 -0.23790574 -0.19209383 -389.34043 0 162200 -389.34043 -389.34043 -0.15399079 -0.080559109 -0.2539792 -0.12743407 -389.34043 0 162300 -389.34043 -389.34043 0.017402274 -0.0070089555 0.021275188 0.03794059 -389.34043 0 162323 -389.34043 -389.34043 -0.0033837193 -0.00351289 -0.0014932386 -0.0051450292 -389.34043 0 Loop time of 0.303176 on 1 procs for 378 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 = -389.340266264 -389.340427996 -389.340427996 Force two-norm initial, final = 0.106987 1.78501e-05 Force max component initial, final = 0.0845437 6.19861e-06 Final line search alpha, max atom move = 1 6.19861e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25028 | 0.25028 | 0.25028 | 0.0 | 82.55 Neigh | 0.013161 | 0.013161 | 0.013161 | 0.0 | 4.34 Comm | 0.0098751 | 0.0098751 | 0.0098751 | 0.0 | 3.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.12 Other | | 0.02942 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 162323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162323 -389.34531 -389.34531 1.5080407 50.385813 -27.773222 -18.088469 -389.34531 0 162400 -389.34532 -389.34532 -0.11264372 0.020403551 -0.39761545 0.03928073 -389.34532 0 162500 -389.34532 -389.34532 -0.10997841 0.086721768 -0.040405545 -0.37625144 -389.34532 0 162600 -389.34532 -389.34532 -0.012172571 -0.017379763 -0.072425201 0.053287251 -389.34532 0 162700 -389.34532 -389.34532 -0.0067735229 -0.0025730984 -0.0067076654 -0.011039805 -389.34532 0 162728 -389.34532 -389.34532 -0.0060366144 -0.0055989978 -0.0086072579 -0.0039035876 -389.34532 0 Loop time of 0.322027 on 1 procs for 405 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 = -389.345310819 -389.345318197 -389.345318197 Force two-norm initial, final = 0.0727309 1.33068e-05 Force max component initial, final = 0.0606961 1.0369e-05 Final line search alpha, max atom move = 1 1.0369e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27565 | 0.27565 | 0.27565 | 0.0 | 85.60 Neigh | 0.0044491 | 0.0044491 | 0.0044491 | 0.0 | 1.38 Comm | 0.0098343 | 0.0098343 | 0.0098343 | 0.0 | 3.05 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.14 Other | | 0.03158 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 162728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162728 -389.33824 -389.33824 45.016259 121.71325 -26.174145 39.509672 -389.33824 0 162800 -389.33836 -389.33836 0.66866188 1.246033 -0.66954565 1.4294983 -389.33836 0 162900 -389.33836 -389.33836 0.64524097 0.7334189 0.41392235 0.78838168 -389.33836 0 163000 -389.33836 -389.33836 0.14261962 0.1064651 0.3073292 0.014064563 -389.33836 0 163100 -389.33836 -389.33836 -0.0043703513 -0.057474966 -0.059910383 0.10427429 -389.33836 0 163200 -389.33836 -389.33836 0.018965972 0.020101847 0.020228257 0.016567813 -389.33836 0 163300 -389.33836 -389.33836 -4.9942934e-06 -3.3813729e-06 0.00011160721 -0.00012320872 -389.33836 0 163400 -389.33836 -389.33836 -3.3575061e-06 -1.5319245e-05 -4.9406815e-06 1.0187408e-05 -389.33836 0 163500 -389.33836 -389.33836 5.8242114e-08 6.4695038e-08 5.6585976e-08 5.3445329e-08 -389.33836 0 163600 -389.33836 -389.33836 7.4708184e-09 8.5321281e-09 -2.5949379e-09 1.6475265e-08 -389.33836 0 163700 -389.33836 -389.33836 -1.2371945e-09 -1.0152055e-09 -2.2480954e-09 -4.4828268e-10 -389.33836 0 163701 -389.33836 -389.33836 -9.896235e-10 -6.3444047e-10 -3.5841808e-10 -1.976012e-09 -389.33836 0 Loop time of 0.732914 on 1 procs for 973 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 = -389.338244298 -389.338362848 -389.338362848 Force two-norm initial, final = 0.160643 2.68819e-12 Force max component initial, final = 0.146618 2.38043e-12 Final line search alpha, max atom move = 1 2.38043e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63451 | 0.63451 | 0.63451 | 0.0 | 86.57 Neigh | 0.003377 | 0.003377 | 0.003377 | 0.0 | 0.46 Comm | 0.022358 | 0.022358 | 0.022358 | 0.0 | 3.05 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.07156 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 163701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163701 -389.31702 -389.31702 73.53225 158.60416 -16.600039 78.592627 -389.31702 0 163800 -389.31749 -389.31749 0.20633304 3.1788957 -1.8434216 -0.71647498 -389.31749 0 163900 -389.31749 -389.31749 -0.4779571 -1.714565 -0.57727117 0.85796486 -389.31749 0 164000 -389.31749 -389.31749 0.20898107 0.56880579 0.051152271 0.0069851506 -389.31749 0 164100 -389.31749 -389.31749 0.0040075113 0.0020554633 0.0040331347 0.0059339359 -389.31749 0 164200 -389.31749 -389.31749 0.00043118504 0.00050211176 0.00045839893 0.00033304443 -389.31749 0 164300 -389.31749 -389.31749 2.5424129e-05 2.715033e-05 2.1152602e-05 2.7969455e-05 -389.31749 0 164400 -389.31749 -389.31749 3.2079373e-08 8.0223515e-08 4.0068385e-07 -3.8466924e-07 -389.31749 0 164438 -389.31749 -389.31749 1.0900373e-08 2.3813464e-08 -1.406715e-08 2.2954805e-08 -389.31749 0 Loop time of 0.525097 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317020103 -389.317489589 -389.317489589 Force two-norm initial, final = 0.224571 4.3449e-11 Force max component initial, final = 0.191075 2.86895e-11 Final line search alpha, max atom move = 1 2.86895e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45095 | 0.45095 | 0.45095 | 0.0 | 85.88 Neigh | 0.0085983 | 0.0085983 | 0.0085983 | 0.0 | 1.64 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.12 Other | | 0.04877 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 164438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164438 -389.27974 -389.27974 102.76003 168.06364 9.0114291 131.20503 -389.27974 0 164500 -389.28093 -389.28093 -1.1966984 -0.97230258 -1.8958907 -0.72190205 -389.28093 0 164600 -389.28094 -389.28094 0.054782188 -0.03700108 0.10920717 0.092140478 -389.28094 0 164700 -389.28094 -389.28094 0.082143489 0.077257583 0.081082714 0.088090171 -389.28094 0 164800 -389.28094 -389.28094 -0.0001150571 -7.2725124e-05 -0.00098209697 0.0007096508 -389.28094 0 164900 -389.28094 -389.28094 -3.309861e-06 4.8906397e-05 6.6218937e-05 -0.00012505492 -389.28094 0 164984 -389.28094 -389.28094 7.6152095e-07 -2.0263164e-07 -4.7261873e-07 2.9598132e-06 -389.28094 0 Loop time of 0.436657 on 1 procs for 546 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 = -389.279741917 -389.280939347 -389.280939347 Force two-norm initial, final = 0.281976 3.63972e-09 Force max component initial, final = 0.202502 3.5665e-09 Final line search alpha, max atom move = 1 3.5665e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36391 | 0.36391 | 0.36391 | 0.0 | 83.34 Neigh | 0.01696 | 0.01696 | 0.01696 | 0.0 | 3.88 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 3.15 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.04138 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164984 -389.2256 -389.2256 111.16345 132.46387 34.217547 166.80894 -389.2256 0 165000 -389.22758 -389.22758 0.23966802 -1.4458024 15.572375 -13.407568 -389.22758 0 165100 -389.22767 -389.22767 -11.570828 -12.552951 -13.306002 -8.8535312 -389.22767 0 165200 -389.22768 -389.22768 -0.21439402 -0.36200436 -0.097977251 -0.18320044 -389.22768 0 165300 -389.22768 -389.22768 0.45665507 0.63798668 0.40293039 0.32904813 -389.22768 0 165400 -389.22768 -389.22768 -0.024276149 -0.02667555 -0.025555498 -0.0205974 -389.22768 0 165500 -389.22768 -389.22768 1.0488961e-06 1.4811398e-06 -2.0002549e-05 2.1668098e-05 -389.22768 0 165600 -389.22768 -389.22768 5.3809035e-06 6.0011545e-06 5.2162096e-06 4.9253465e-06 -389.22768 0 165633 -389.22768 -389.22768 -1.5685627e-06 -1.4735428e-06 -1.716359e-06 -1.5157863e-06 -389.22768 0 Loop time of 0.565483 on 1 procs for 649 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 = -389.225601177 -389.227679183 -389.227679183 Force two-norm initial, final = 0.306995 3.38343e-09 Force max component initial, final = 0.201031 2.06878e-09 Final line search alpha, max atom move = 1 2.06878e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44019 | 0.44019 | 0.44019 | 0.0 | 77.84 Neigh | 0.054657 | 0.054657 | 0.054657 | 0.0 | 9.67 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 3.36 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.11 Other | | 0.05084 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 122 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 : 165633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165633 -389.15453 -389.15453 86.903611 46.597052 42.055511 172.05827 -389.15453 0 165700 -389.1572 -389.1572 -6.1896613 -6.5388506 -6.7424832 -5.2876502 -389.1572 0 165800 -389.15721 -389.15721 -0.18128305 -0.028453905 -0.31444702 -0.20094821 -389.15721 0 165900 -389.15721 -389.15721 -0.026546194 -0.031612288 -0.025461394 -0.0225649 -389.15721 0 165985 -389.15721 -389.15721 0.00034743159 -0.0026985745 0.0024793219 0.0012615473 -389.15721 0 Loop time of 0.273605 on 1 procs for 352 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 = -389.154532942 -389.157209725 -389.157209725 Force two-norm initial, final = 0.293165 5.09222e-06 Force max component initial, final = 0.207397 3.2537e-06 Final line search alpha, max atom move = 1 3.2537e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22495 | 0.22495 | 0.22495 | 0.0 | 82.22 Neigh | 0.01475 | 0.01475 | 0.01475 | 0.0 | 5.39 Comm | 0.0087876 | 0.0087876 | 0.0087876 | 0.0 | 3.21 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.12 Other | | 0.02475 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 165985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165985 -389.06824 -389.06824 73.213192 -40.036726 40.90062 218.77568 -389.06824 0 166000 -389.07147 -389.07147 39.797031 61.581671 20.510483 37.298939 -389.07147 0 166100 -389.07161 -389.07161 -3.2309959 -2.699994 -4.0478078 -2.9451859 -389.07161 0 166200 -389.07161 -389.07161 -1.1356981 -2.3692854 -1.7253915 0.68758264 -389.07161 0 166300 -389.07161 -389.07161 -0.76760923 -1.1269066 -0.88888865 -0.28703242 -389.07161 0 166400 -389.07162 -389.07162 -0.072976797 -0.084433482 -0.085094671 -0.049402239 -389.07162 0 166500 -389.07162 -389.07162 -0.0022069558 -0.010425024 0.026821763 -0.023017607 -389.07162 0 166600 -389.07162 -389.07162 0.0005332237 0.00061883887 0.00054556272 0.00043526952 -389.07162 0 166700 -389.07162 -389.07162 1.1018352e-08 -2.5759134e-07 -7.1644891e-07 1.0070953e-06 -389.07162 0 166800 -389.07162 -389.07162 -3.2004565e-08 3.135425e-08 -3.3993131e-09 -1.2396863e-07 -389.07162 0 166900 -389.07162 -389.07162 -2.5092865e-09 9.2982583e-09 -1.3646463e-08 -3.179655e-09 -389.07162 0 167000 -389.07162 -389.07162 -5.4198577e-09 -5.2368669e-09 -2.64002e-09 -8.3826864e-09 -389.07162 0 167016 -389.07162 -389.07162 -8.9651281e-10 5.7526803e-11 -1.7961603e-09 -9.5090498e-10 -389.07162 0 Loop time of 0.809805 on 1 procs for 1031 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 = -389.068242442 -389.071616981 -389.071616981 Force two-norm initial, final = 0.347324 4.37349e-12 Force max component initial, final = 0.263752 2.1654e-12 Final line search alpha, max atom move = 1 2.1654e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68818 | 0.68818 | 0.68818 | 0.0 | 84.98 Neigh | 0.017262 | 0.017262 | 0.017262 | 0.0 | 2.13 Comm | 0.025142 | 0.025142 | 0.025142 | 0.0 | 3.10 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.12 Other | | 0.07803 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 167016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167016 -388.97326 -388.97326 108.49734 -42.615236 35.219325 332.88792 -388.97326 0 167100 -388.97759 -388.97759 -14.484872 -16.080642 -8.3674319 -19.006542 -388.97759 0 167200 -388.97764 -388.97764 5.8935299 2.6399169 5.0092897 10.031383 -388.97764 0 167300 -388.97765 -388.97765 -0.54282775 0.30808335 0.10104592 -2.0376125 -388.97765 0 167400 -388.97765 -388.97765 -0.12896478 -0.1549322 -0.11992958 -0.11203255 -388.97765 0 167500 -388.97765 -388.97765 0.0023388081 0.015944598 0.015478554 -0.024406727 -388.97765 0 167600 -388.97765 -388.97765 2.2054543e-06 9.0093103e-06 -0.00014849432 0.00014610137 -388.97765 0 167700 -388.97765 -388.97765 -0.00020466834 -0.00021463675 -0.00023285385 -0.00016651443 -388.97765 0 167800 -388.97765 -388.97765 8.6898743e-08 5.4069478e-07 -2.0991886e-07 -7.0079686e-08 -388.97765 0 167900 -388.97765 -388.97765 7.6277967e-09 9.747329e-09 4.4059094e-09 8.7301516e-09 -388.97765 0 168000 -388.97765 -388.97765 -4.7369395e-09 -6.359869e-09 -3.169655e-09 -4.6812944e-09 -388.97765 0 168007 -388.97765 -388.97765 1.0747375e-09 7.7588502e-10 6.4320787e-10 1.8051196e-09 -388.97765 0 Loop time of 0.862572 on 1 procs for 991 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 = -388.973260657 -388.977647413 -388.977647413 Force two-norm initial, final = 0.469987 2.76333e-12 Force max component initial, final = 0.40139 2.17639e-12 Final line search alpha, max atom move = 1 2.17639e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66101 | 0.66101 | 0.66101 | 0.0 | 76.63 Neigh | 0.092299 | 0.092299 | 0.092299 | 0.0 | 10.70 Comm | 0.030349 | 0.030349 | 0.030349 | 0.0 | 3.52 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.11 Other | | 0.07774 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 220 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 : 168007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168007 -388.87812 -388.87812 136.00067 -26.025237 16.442382 417.58487 -388.87812 0 168100 -388.88293 -388.88293 2.7147467 -0.087992915 2.2762535 5.9559794 -388.88293 0 168200 -388.88294 -388.88294 1.9328099 2.3762606 3.1066053 0.31556371 -388.88294 0 168300 -388.88294 -388.88294 1.0350335 1.0523771 1.0238155 1.0289079 -388.88294 0 168400 -388.88294 -388.88294 0.51617599 0.55589632 0.48931901 0.50331264 -388.88294 0 168492 -388.88294 -388.88294 -0.0016338428 -0.0018078346 -0.0085815213 0.0054878274 -388.88294 0 Loop time of 0.383637 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878119114 -388.88293816 -388.88293816 Force two-norm initial, final = 0.555556 1.29344e-05 Force max component initial, final = 0.503647 1.03531e-05 Final line search alpha, max atom move = 1 1.03531e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31493 | 0.31493 | 0.31493 | 0.0 | 82.09 Neigh | 0.020389 | 0.020389 | 0.020389 | 0.0 | 5.31 Comm | 0.012357 | 0.012357 | 0.012357 | 0.0 | 3.22 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.13 Other | | 0.0354 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 168492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168492 -388.78919 -388.78919 157.87279 -5.6353468 7.1623558 472.09137 -388.78919 0 168500 -388.79277 -388.79277 221.74539 181.05277 170.85533 313.32808 -388.79277 0 168600 -388.79451 -388.79451 -0.68771388 1.244925 -8.3304049 5.0223383 -388.79451 0 168700 -388.79453 -388.79453 -3.4022649 -5.9261573 -1.6904976 -2.5901398 -388.79453 0 168800 -388.79453 -388.79453 -1.4470548 -0.62738909 -3.0836662 -0.63010909 -388.79453 0 168900 -388.79453 -388.79453 0.4095056 0.44989607 0.46276792 0.31585282 -388.79453 0 169000 -388.79453 -388.79453 -0.058727374 -0.076971085 -0.039521015 -0.05969002 -388.79453 0 169100 -388.79453 -388.79453 0.0015705027 0.0019840277 0.0013413938 0.0013860865 -388.79453 0 169200 -388.79453 -388.79453 1.0132771e-06 -0.00025938314 0.00028431713 -2.1894167e-05 -388.79453 0 169300 -388.79453 -388.79453 8.2109184e-09 -1.1251881e-08 1.3027329e-08 2.2857307e-08 -388.79453 0 169400 -388.79453 -388.79453 4.2923652e-09 3.8935554e-09 3.2772949e-09 5.7062454e-09 -388.79453 0 169401 -388.79453 -388.79453 -9.9228871e-10 -1.7247641e-09 -2.1303116e-09 8.7820952e-10 -388.79453 0 Loop time of 0.726635 on 1 procs for 909 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 = -388.789189683 -388.794527675 -388.794527675 Force two-norm initial, final = 0.612446 4.88585e-12 Force max component initial, final = 0.569592 2.57145e-12 Final line search alpha, max atom move = 1 2.57145e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59646 | 0.59646 | 0.59646 | 0.0 | 82.08 Neigh | 0.039069 | 0.039069 | 0.039069 | 0.0 | 5.38 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 3.18 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.06696 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 169401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169401 -388.71309 -388.71309 189.33947 55.857146 22.721218 489.44004 -388.71309 0 169500 -388.71909 -388.71909 -0.57540132 -10.514291 7.7472075 1.04088 -388.71909 0 169600 -388.71912 -388.71912 1.2004277 -1.2933283 1.7527977 3.1418137 -388.71912 0 169700 -388.71912 -388.71912 1.5380948 0.77910652 1.164997 2.6701809 -388.71912 0 169800 -388.71912 -388.71912 -0.20902011 -0.82943937 -0.030546504 0.23292554 -388.71912 0 169900 -388.71912 -388.71912 -0.14293853 0.20789808 -0.1430992 -0.49361447 -388.71912 0 170000 -388.71912 -388.71912 -0.051890069 -0.044685129 -0.060949027 -0.050036051 -388.71912 0 170100 -388.71912 -388.71912 -0.0045606285 -0.0034769352 -0.0053486501 -0.0048563002 -388.71912 0 170200 -388.71912 -388.71912 -5.1936454e-06 1.5488031e-06 -2.2038167e-06 -1.4925923e-05 -388.71912 0 170300 -388.71912 -388.71912 1.9841612e-08 3.7408958e-07 -2.620308e-07 -5.2533944e-08 -388.71912 0 170400 -388.71912 -388.71912 -8.480425e-10 -5.1672868e-10 8.2920463e-10 -2.8566034e-09 -388.71912 0 170435 -388.71912 -388.71912 -3.8584667e-09 -4.405907e-09 -3.8259349e-09 -3.3435584e-09 -388.71912 0 Loop time of 0.816092 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.713085089 -388.719120013 -388.719120013 Force two-norm initial, final = 0.633477 8.52203e-12 Force max component initial, final = 0.590804 5.32223e-12 Final line search alpha, max atom move = 1 5.32223e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67427 | 0.67427 | 0.67427 | 0.0 | 82.62 Neigh | 0.038529 | 0.038529 | 0.038529 | 0.0 | 4.72 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 3.18 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.12 Other | | 0.07609 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 170435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170435 -388.65634 -388.65634 243.0299 182.80974 49.125355 497.1546 -388.65634 0 170500 -388.66335 -388.66335 -56.187533 -55.6293 -66.988948 -45.944352 -388.66335 0 170600 -388.66369 -388.66369 1.0520365 -0.039733803 1.4319948 1.7638485 -388.66369 0 170700 -388.6637 -388.6637 -0.013651312 -0.0042376562 -0.028589214 -0.0081270664 -388.6637 0 170800 -388.6637 -388.6637 -0.00032096198 0.0010624591 -0.0018519618 -0.00017338323 -388.6637 0 170900 -388.6637 -388.6637 2.2909641e-05 -8.4005726e-06 0.00010748829 -3.0358791e-05 -388.6637 0 171000 -388.6637 -388.6637 -1.2431431e-05 -1.2660692e-05 -1.1257954e-05 -1.3375647e-05 -388.6637 0 171100 -388.6637 -388.6637 2.8092371e-08 2.2719752e-08 3.4562791e-08 2.6994568e-08 -388.6637 0 171197 -388.6637 -388.6637 2.8770891e-09 1.1250449e-08 -7.2394596e-10 -1.8952354e-09 -388.6637 0 Loop time of 0.557925 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 = -388.656336581 -388.663695095 -388.663695095 Force two-norm initial, final = 0.674779 1.39861e-11 Force max component initial, final = 0.600508 1.36015e-11 Final line search alpha, max atom move = 1 1.36015e-11 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45504 | 0.45504 | 0.45504 | 0.0 | 81.56 Neigh | 0.034959 | 0.034959 | 0.034959 | 0.0 | 6.27 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 3.25 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.11 Other | | 0.0491 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 171197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171197 -388.6235 -388.6235 247.20125 264.37382 53.191836 424.03808 -388.6235 0 171200 -388.62429 -388.62429 702.47651 660.65952 616.05729 830.71273 -388.62429 0 171300 -388.63103 -388.63103 3.1233982 -5.3194619 2.6929101 11.996746 -388.63103 0 171400 -388.63105 -388.63105 2.6150547 4.4102928 2.9974498 0.43742155 -388.63105 0 171500 -388.63106 -388.63106 2.3865159 1.0709214 4.5405552 1.5480711 -388.63106 0 171600 -388.63106 -388.63106 -0.060276076 -0.29307276 0.040378935 0.071865594 -388.63106 0 171700 -388.63106 -388.63106 0.00032931931 0.00030039991 -0.00038443691 0.0010719949 -388.63106 0 171800 -388.63106 -388.63106 -9.0271519e-06 9.1912105e-05 -5.3147976e-05 -6.5845584e-05 -388.63106 0 171900 -388.63106 -388.63106 5.2104989e-06 5.233007e-06 4.5608195e-06 5.8376702e-06 -388.63106 0 172000 -388.63106 -388.63106 3.9670671e-08 4.3762536e-08 3.2603996e-08 4.2645481e-08 -388.63106 0 172100 -388.63106 -388.63106 6.4616515e-09 7.3274491e-09 5.3415588e-09 6.7159467e-09 -388.63106 0 172114 -388.63106 -388.63106 -3.1001459e-09 -3.0730977e-09 -3.6661909e-09 -2.5611491e-09 -388.63106 0 Loop time of 0.690677 on 1 procs for 917 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 = -388.62350474 -388.631064903 -388.631064903 Force two-norm initial, final = 0.631092 9.11202e-12 Force max component initial, final = 0.512682 4.43849e-12 Final line search alpha, max atom move = 1 4.43849e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56544 | 0.56544 | 0.56544 | 0.0 | 81.87 Neigh | 0.040427 | 0.040427 | 0.040427 | 0.0 | 5.85 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 3.20 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.11 Other | | 0.06177 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 172114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172114 -388.61257 -388.61257 224.67543 316.21118 43.108285 314.70684 -388.61257 0 172200 -388.61658 -388.61658 -2.2588058 11.174203 12.518918 -30.469539 -388.61658 0 172300 -388.61675 -388.61675 -0.33543281 -1.5394292 0.30936466 0.22376612 -388.61675 0 172400 -388.61675 -388.61675 0.2725991 0.68776536 0.44546721 -0.31543529 -388.61675 0 172500 -388.61675 -388.61675 0.26437337 0.28619573 0.23862107 0.26830332 -388.61675 0 172600 -388.61675 -388.61675 0.0084153265 -0.00084905214 0.029872555 -0.0037775238 -388.61675 0 172700 -388.61675 -388.61675 0.00017660873 -0.00032190971 0.0010117284 -0.00015999252 -388.61675 0 172800 -388.61675 -388.61675 0.00059711319 0.00061360968 0.00059208122 0.00058564869 -388.61675 0 172900 -388.61675 -388.61675 -3.4178759e-06 4.9161781e-07 2.8033453e-06 -1.3548591e-05 -388.61675 0 173000 -388.61675 -388.61675 -8.5698514e-09 -5.9494148e-09 -9.4868533e-09 -1.0273286e-08 -388.61675 0 173024 -388.61675 -388.61675 6.1330807e-09 9.2774961e-09 6.5475904e-09 2.5741555e-09 -388.61675 0 Loop time of 0.698503 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612572573 -388.616753962 -388.616753962 Force two-norm initial, final = 0.556925 1.51782e-11 Force max component initial, final = 0.382759 1.12369e-11 Final line search alpha, max atom move = 1 1.12369e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56689 | 0.56689 | 0.56689 | 0.0 | 81.16 Neigh | 0.045549 | 0.045549 | 0.045549 | 0.0 | 6.52 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 3.26 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.11 Other | | 0.06228 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 173024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173024 -388.60957 -388.60957 165.23121 282.49589 22.209462 190.98828 -388.60957 0 173100 -388.61113 -388.61113 15.876058 14.081022 15.207853 18.339299 -388.61113 0 173200 -388.61117 -388.61117 -6.1673794 -6.5555125 -6.4541393 -5.4924865 -388.61117 0 173300 -388.61117 -388.61117 -1.9224669 -3.430127 -3.4490954 1.1118217 -388.61117 0 173400 -388.61117 -388.61117 0.15411438 0.15746949 0.0077007869 0.29717285 -388.61117 0 173500 -388.61117 -388.61117 0.0035451645 0.0035772969 0.0040231808 0.0030350159 -388.61117 0 173501 -388.61117 -388.61117 0.0011004279 0.00347437 -0.019057354 0.018884268 -388.61117 0 Loop time of 0.41347 on 1 procs for 477 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 = -388.609574743 -388.611172868 -388.611172868 Force two-norm initial, final = 0.420871 3.29532e-05 Force max component initial, final = 0.342246 2.31057e-05 Final line search alpha, max atom move = 1 2.31057e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30437 | 0.30437 | 0.30437 | 0.0 | 73.61 Neigh | 0.059895 | 0.059895 | 0.059895 | 0.0 | 14.49 Comm | 0.014659 | 0.014659 | 0.014659 | 0.0 | 3.55 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.10 Other | | 0.03403 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 173501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173501 -388.60934 -388.60934 87.226774 167.04161 4.6803487 89.958364 -388.60934 0 173600 -388.60969 -388.60969 4.4361659 -0.4398775 5.5221495 8.2262257 -388.60969 0 173700 -388.6097 -388.6097 2.5070774 0.25784554 3.240588 4.0227987 -388.6097 0 173800 -388.6097 -388.6097 3.8797663 4.5734435 3.9736739 3.0921817 -388.6097 0 173900 -388.60971 -388.60971 0.82810647 0.79835768 0.90121436 0.78474736 -388.60971 0 174000 -388.60971 -388.60971 -0.094848844 -0.085218063 -0.10147305 -0.097855424 -388.60971 0 174100 -388.60971 -388.60971 -6.0304243e-06 -0.00026648828 -0.00033221505 0.00058061205 -388.60971 0 174200 -388.60971 -388.60971 3.0730509e-05 2.5980551e-05 4.0314423e-05 2.5896552e-05 -388.60971 0 174300 -388.60971 -388.60971 -1.6385309e-08 -1.7427976e-08 -1.5176886e-08 -1.6551064e-08 -388.60971 0 174400 -388.60971 -388.60971 7.1799309e-10 6.2283534e-10 9.1381005e-10 6.1733386e-10 -388.60971 0 174500 -388.60971 -388.60971 -7.8272667e-09 -5.4310773e-09 -7.745837e-09 -1.0304886e-08 -388.60971 0 174600 -388.60971 -388.60971 -2.5648106e-09 -2.6326087e-09 -2.8037719e-09 -2.258051e-09 -388.60971 0 174693 -388.60971 -388.60971 -5.3822013e-10 -7.3381345e-10 -1.1917689e-09 3.1092196e-10 -388.60971 0 Loop time of 0.852264 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609339997 -388.60971183 -388.60971183 Force two-norm initial, final = 0.232814 1.9464e-12 Force max component initial, final = 0.20249 1.44525e-12 Final line search alpha, max atom move = 1 1.44525e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73165 | 0.73165 | 0.73165 | 0.0 | 85.85 Neigh | 0.012601 | 0.012601 | 0.012601 | 0.0 | 1.48 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 3.08 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.12 Other | | 0.08054 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174693 -388.60982 -388.60982 -12.859375 -7.0239836 -11.050048 -20.504093 -388.60982 0 174700 -388.60983 -388.60983 -0.29480821 1.2318645 -3.1499413 1.0336521 -388.60983 0 174800 -388.60983 -388.60983 0.043426285 0.12496908 0.20193573 -0.19662595 -388.60983 0 174900 -388.60983 -388.60983 0.16845368 0.16088883 0.22234878 0.12212343 -388.60983 0 175000 -388.60983 -388.60983 0.00035423724 0.00030341891 0.00046369543 0.00029559738 -388.60983 0 175100 -388.60983 -388.60983 -5.3580547e-05 -4.9003683e-05 -5.480165e-05 -5.6936308e-05 -388.60983 0 175199 -388.60983 -388.60983 1.197955e-08 1.0068906e-08 1.3749175e-08 1.2120569e-08 -388.60983 0 Loop time of 0.381165 on 1 procs for 506 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 = -388.609822303 -388.609830921 -388.609830921 Force two-norm initial, final = 0.029723 2.76642e-11 Force max component initial, final = 0.0248625 1.6671e-11 Final line search alpha, max atom move = 1 1.6671e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32555 | 0.32555 | 0.32555 | 0.0 | 85.41 Neigh | 0.0053246 | 0.0053246 | 0.0053246 | 0.0 | 1.40 Comm | 0.012516 | 0.012516 | 0.012516 | 0.0 | 3.28 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.13 Other | | 0.0372 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175199 -388.61143 -388.61143 -109.20289 -175.4904 -26.508801 -125.60948 -388.61143 0 175200 -388.61145 -388.61145 27.03233 -16.16456 84.430258 12.831294 -388.61145 0 175300 -388.61206 -388.61206 -1.7796964 -4.6071921 -1.1779757 0.44607872 -388.61206 0 175400 -388.61206 -388.61206 -2.3167683 -4.3222129 -0.6798841 -1.9482078 -388.61206 0 175500 -388.61207 -388.61207 1.3983166 1.4917261 1.2134909 1.4897328 -388.61207 0 175600 -388.61207 -388.61207 0.030427884 0.25057757 -0.3858683 0.22657438 -388.61207 0 175700 -388.61207 -388.61207 0.077783962 -0.17519226 0.28184761 0.12669653 -388.61207 0 175800 -388.61207 -388.61207 0.019648294 0.006840553 -0.035083841 0.087188169 -388.61207 0 175900 -388.61207 -388.61207 0.0067694307 0.014787477 -0.0037480152 0.00926883 -388.61207 0 176000 -388.61207 -388.61207 -6.5634241e-05 1.4737688e-05 -0.00017926163 -3.2378784e-05 -388.61207 0 176100 -388.61207 -388.61207 2.2850624e-08 -1.070905e-07 4.1441841e-08 1.3420053e-07 -388.61207 0 176200 -388.61207 -388.61207 1.8736473e-09 5.6805945e-09 1.0521925e-10 -1.6487181e-10 -388.61207 0 176300 -388.61207 -388.61207 -4.170809e-09 -7.0207604e-09 -1.7618695e-09 -3.7297971e-09 -388.61207 0 176386 -388.61207 -388.61207 7.0918985e-10 7.5769256e-10 6.514936e-10 7.1838339e-10 -388.61207 0 Loop time of 0.921439 on 1 procs for 1187 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 = -388.611429146 -388.612068596 -388.612068596 Force two-norm initial, final = 0.266738 1.69948e-12 Force max component initial, final = 0.212783 9.18461e-13 Final line search alpha, max atom move = 1 9.18461e-13 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77085 | 0.77085 | 0.77085 | 0.0 | 83.66 Neigh | 0.029451 | 0.029451 | 0.029451 | 0.0 | 3.20 Comm | 0.03087 | 0.03087 | 0.03087 | 0.0 | 3.35 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.12 Other | | 0.08892 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176386 -388.61748 -388.61748 -170.16117 -266.29738 -45.412469 -198.77367 -388.61748 0 176400 -388.61868 -388.61868 145.18186 146.84652 137.42238 151.27668 -388.61868 0 176500 -388.61925 -388.61925 -22.888038 -10.698202 -26.521906 -31.444007 -388.61925 0 176600 -388.61931 -388.61931 -2.6513386 2.300376 4.1628088 -14.4172 -388.61931 0 176700 -388.61933 -388.61933 1.5205637 2.2536211 3.0339455 -0.7258753 -388.61933 0 176800 -388.61933 -388.61933 0.10938204 0.29261168 0.0080594088 0.027475042 -388.61933 0 176900 -388.61934 -388.61934 0.039386784 -0.047401712 0.074112123 0.091449941 -388.61934 0 177000 -388.61934 -388.61934 0.099964756 0.15269658 0.066321919 0.080875767 -388.61934 0 177100 -388.61934 -388.61934 0.0046656055 -0.12446919 0.068172772 0.070293233 -388.61934 0 177200 -388.61934 -388.61934 -0.0052275977 -0.0079322664 -0.0041492349 -0.0036012917 -388.61934 0 177236 -388.61934 -388.61934 -1.1726922e-05 -3.7557656e-05 -1.540837e-05 1.7785259e-05 -388.61934 0 Loop time of 0.751802 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617478011 -388.619335275 -388.619335275 Force two-norm initial, final = 0.413388 3.51019e-07 Force max component initial, final = 0.322756 9.26734e-08 Final line search alpha, max atom move = 1 9.26734e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.532 | 0.532 | 0.532 | 0.0 | 70.76 Neigh | 0.12947 | 0.12947 | 0.12947 | 0.0 | 17.22 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 3.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.06044 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 336 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177236 -388.63169 -388.63169 -184.4493 -250.49502 -65.337632 -237.51524 -388.63169 0 177300 -388.63506 -388.63506 16.085541 35.392158 12.860642 0.0038223932 -388.63506 0 177400 -388.63525 -388.63525 -1.2298705 -2.3276032 -1.1232577 -0.23875065 -388.63525 0 177500 -388.63525 -388.63525 -0.081301485 -0.2337539 0.12181583 -0.13196638 -388.63525 0 177600 -388.63525 -388.63525 0.0023375002 -0.17560259 0.031203575 0.15141151 -388.63525 0 177700 -388.63525 -388.63525 0.00085532785 -0.0095703773 0.011101296 0.0010350644 -388.63525 0 177800 -388.63525 -388.63525 0.00045068168 0.0004597337 0.00040770063 0.00048461071 -388.63525 0 177900 -388.63525 -388.63525 1.4586752e-05 2.7615855e-05 -3.9507425e-05 5.5651825e-05 -388.63525 0 178000 -388.63525 -388.63525 3.3773764e-06 -1.2276063e-07 1.9518327e-06 8.3030571e-06 -388.63525 0 178100 -388.63525 -388.63525 3.0702105e-09 2.0145796e-09 -1.7426307e-10 7.3703151e-09 -388.63525 0 178125 -388.63525 -388.63525 -2.4312237e-09 -2.9201779e-09 7.023241e-09 -1.1396734e-08 -388.63525 0 Loop time of 0.676079 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631693328 -388.635254427 -388.635254427 Force two-norm initial, final = 0.43957 1.89435e-11 Force max component initial, final = 0.303407 1.38029e-11 Final line search alpha, max atom move = 1 1.38029e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54634 | 0.54634 | 0.54634 | 0.0 | 80.81 Neigh | 0.044467 | 0.044467 | 0.044467 | 0.0 | 6.58 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 3.48 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.11 Other | | 0.06079 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 109 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 : 178125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178125 -388.66089 -388.66089 -202.91336 -201.32674 -84.175058 -323.23828 -388.66089 0 178200 -388.6671 -388.6671 42.625783 39.027989 77.345651 11.503709 -388.6671 0 178300 -388.66762 -388.66762 -9.9672215 -10.524268 -7.2803615 -12.097035 -388.66762 0 178400 -388.66763 -388.66763 -1.7399728 -1.2175783 -1.4045553 -2.5977849 -388.66763 0 178500 -388.66763 -388.66763 0.1611608 -0.83055117 0.85453554 0.45949803 -388.66763 0 178600 -388.66763 -388.66763 -0.42408232 -0.32452192 -0.59951987 -0.34820516 -388.66763 0 178700 -388.66763 -388.66763 -0.074741034 -0.011573674 -0.12037838 -0.092271051 -388.66763 0 178800 -388.66763 -388.66763 -0.05258721 -0.0423791 -0.066144411 -0.049238121 -388.66763 0 178900 -388.66763 -388.66763 -0.00071267646 -0.0017510742 0.00048864793 -0.00087560311 -388.66763 0 179000 -388.66763 -388.66763 -2.287967e-05 -2.3803667e-05 -2.5979004e-05 -1.8856338e-05 -388.66763 0 179100 -388.66763 -388.66763 -1.1641528e-09 -4.3125579e-08 1.637477e-08 2.325835e-08 -388.66763 0 179200 -388.66763 -388.66763 -2.8474558e-09 2.5921372e-09 -4.8165033e-09 -6.3180013e-09 -388.66763 0 179285 -388.66763 -388.66763 7.5529033e-10 -1.1010717e-10 2.5131325e-10 2.1246649e-09 -388.66763 0 Loop time of 0.901764 on 1 procs for 1160 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 = -388.660894802 -388.667634379 -388.667634379 Force two-norm initial, final = 0.495711 3.65778e-12 Force max component initial, final = 0.391184 2.57125e-12 Final line search alpha, max atom move = 1 2.57125e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70268 | 0.70268 | 0.70268 | 0.0 | 77.92 Neigh | 0.08745 | 0.08745 | 0.08745 | 0.0 | 9.70 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 3.57 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.11 Other | | 0.07827 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 229 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179285 -388.71454 -388.71454 -240.98269 -167.01993 -84.68932 -471.23883 -388.71454 0 179300 -388.71918 -388.71918 19.311744 1.1183508 -109.61521 166.4321 -388.71918 0 179400 -388.72355 -388.72355 -18.48569 -63.924206 -30.555564 39.022701 -388.72355 0 179500 -388.72393 -388.72393 1.2427225 -1.6403504 1.6690525 3.6994655 -388.72393 0 179600 -388.72393 -388.72393 0.21255244 -0.1810661 -0.66869543 1.4874188 -388.72393 0 179700 -388.72393 -388.72393 1.3768274 1.6949128 0.51264756 1.9229219 -388.72393 0 179800 -388.72393 -388.72393 -0.0050700045 0.0050529472 -0.010067313 -0.010195648 -388.72393 0 179900 -388.72393 -388.72393 -0.00042615682 -0.0022000313 0.00065362412 0.00026793672 -388.72393 0 180000 -388.72393 -388.72393 1.6077427e-05 3.2766025e-05 5.4185044e-06 1.0047751e-05 -388.72393 0 180100 -388.72393 -388.72393 6.6555266e-07 6.9966434e-07 6.5619496e-07 6.4079868e-07 -388.72393 0 180200 -388.72393 -388.72393 4.0932629e-09 -6.9857839e-09 3.0285716e-08 -1.1020143e-08 -388.72393 0 180300 -388.72393 -388.72393 3.8581142e-09 4.6405617e-09 3.8430172e-09 3.0907636e-09 -388.72393 0 180347 -388.72393 -388.72393 2.2103636e-10 -4.1217997e-10 -1.7448114e-10 1.2497702e-09 -388.72393 0 Loop time of 0.806523 on 1 procs for 1062 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 = -388.71453853 -388.723934924 -388.723934924 Force two-norm initial, final = 0.639331 2.23835e-12 Force max component initial, final = 0.569659 1.51094e-12 Final line search alpha, max atom move = 1 1.51094e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65837 | 0.65837 | 0.65837 | 0.0 | 81.63 Neigh | 0.045543 | 0.045543 | 0.045543 | 0.0 | 5.65 Comm | 0.027469 | 0.027469 | 0.027469 | 0.0 | 3.41 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.12 Other | | 0.07395 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 180347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180347 -388.79659 -388.79659 -260.28274 -87.269188 -67.433987 -626.14504 -388.79659 0 180400 -388.80446 -388.80446 -54.29787 -13.837036 -2.0297217 -147.02685 -388.80446 0 180500 -388.8056 -388.8056 12.115982 19.201127 26.966808 -9.8199897 -388.8056 0 180600 -388.80561 -388.80561 0.027797254 -0.048811709 0.026404341 0.10579913 -388.80561 0 180700 -388.80561 -388.80561 0.00077869417 0.0072545052 0.052788885 -0.057707308 -388.80561 0 180800 -388.80561 -388.80561 -0.039852578 -0.04576992 -0.038954211 -0.034833604 -388.80561 0 180856 -388.80561 -388.80561 -0.01339595 -0.012868967 -0.013249725 -0.014069158 -388.80561 0 Loop time of 0.423509 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.79659082 -388.805613733 -388.805613733 Force two-norm initial, final = 0.797489 2.8656e-05 Force max component initial, final = 0.756047 1.69918e-05 Final line search alpha, max atom move = 1 1.69918e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31555 | 0.31555 | 0.31555 | 0.0 | 74.51 Neigh | 0.056733 | 0.056733 | 0.056733 | 0.0 | 13.40 Comm | 0.015443 | 0.015443 | 0.015443 | 0.0 | 3.65 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.03521 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 180856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180856 -388.89803 -388.89803 -253.58374 -35.788575 -46.234657 -678.72799 -388.89803 0 180900 -388.90566 -388.90566 -11.971355 -12.105783 -21.01524 -2.7930419 -388.90566 0 181000 -388.90622 -388.90622 -0.1593704 2.0580896 0.15262171 -2.6888225 -388.90622 0 181100 -388.90623 -388.90623 0.36884722 0.33309131 0.53453172 0.23891864 -388.90623 0 181200 -388.90623 -388.90623 -0.0027163847 -0.0042715854 -0.0035383103 -0.00033925836 -388.90623 0 181300 -388.90623 -388.90623 5.5049096e-05 5.7471425e-05 5.5136936e-05 5.2538927e-05 -388.90623 0 181400 -388.90623 -388.90623 -2.9450639e-09 -3.051831e-08 1.7601394e-08 4.0817233e-09 -388.90623 0 181403 -388.90623 -388.90623 -1.6795501e-08 -2.4713801e-08 -8.495549e-09 -1.7177154e-08 -388.90623 0 Loop time of 0.419495 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898031442 -388.906228274 -388.906228274 Force two-norm initial, final = 0.854898 6.03525e-11 Force max component initial, final = 0.818822 2.97876e-11 Final line search alpha, max atom move = 1 2.97876e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33225 | 0.33225 | 0.33225 | 0.0 | 79.20 Neigh | 0.035282 | 0.035282 | 0.035282 | 0.0 | 8.41 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 3.52 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.03663 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 181403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181403 -389.01117 -389.01117 -250.50319 -25.355014 -42.831173 -683.32338 -389.01117 0 181500 -389.0188 -389.0188 -21.103616 -19.651898 -53.015802 9.3568538 -389.0188 0 181600 -389.01883 -389.01883 -0.19793225 -0.7601656 0.55813675 -0.3917679 -389.01883 0 181700 -389.01883 -389.01883 -0.10249687 -0.46348917 0.0028889177 0.15310965 -389.01883 0 181800 -389.01883 -389.01883 -0.021817586 -0.020126826 -0.02319757 -0.022128362 -389.01883 0 181900 -389.01883 -389.01883 -0.0006953727 -0.0010829996 -0.00044935621 -0.00055376231 -389.01883 0 182000 -389.01883 -389.01883 -1.1679461e-06 3.4490419e-06 -5.9752804e-07 -6.355352e-06 -389.01883 0 182100 -389.01883 -389.01883 3.7225319e-09 -1.3686821e-08 -1.1303173e-08 3.6157589e-08 -389.01883 0 182116 -389.01883 -389.01883 2.1064672e-09 -5.6385383e-09 7.5076466e-09 4.4502933e-09 -389.01883 0 Loop time of 0.564158 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01117357 -389.018831499 -389.018831499 Force two-norm initial, final = 0.863711 1.50817e-11 Force max component initial, final = 0.823821 9.04637e-12 Final line search alpha, max atom move = 1 9.04637e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4557 | 0.4557 | 0.4557 | 0.0 | 80.78 Neigh | 0.036683 | 0.036683 | 0.036683 | 0.0 | 6.50 Comm | 0.018674 | 0.018674 | 0.018674 | 0.0 | 3.31 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.05226 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 182116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182116 -389.12976 -389.12976 -247.99661 -23.282936 -48.043097 -672.66379 -389.12976 0 182200 -389.13707 -389.13707 -1.9484015 -0.68749641 10.105679 -15.263387 -389.13707 0 182300 -389.1371 -389.1371 0.028366344 0.16434553 0.28017798 -0.35942448 -389.1371 0 182400 -389.1371 -389.1371 0.0012114719 -0.015407559 -0.0027654164 0.021807391 -389.1371 0 182500 -389.1371 -389.1371 0.00037401036 0.00046743715 0.0004332638 0.00022133012 -389.1371 0 182600 -389.1371 -389.1371 6.5584008e-07 8.1214197e-07 6.5553474e-07 4.9984353e-07 -389.1371 0 182700 -389.1371 -389.1371 -4.4790036e-10 3.8839001e-09 -4.6270025e-09 -6.0059871e-10 -389.1371 0 182785 -389.1371 -389.1371 -1.7962344e-09 -1.2066833e-09 -2.795691e-09 -1.3863291e-09 -389.1371 0 Loop time of 0.494732 on 1 procs for 669 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 = -389.129762367 -389.137097009 -389.137097009 Force two-norm initial, final = 0.855647 5.76346e-12 Force max component initial, final = 0.810547 3.36734e-12 Final line search alpha, max atom move = 1 3.36734e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40253 | 0.40253 | 0.40253 | 0.0 | 81.36 Neigh | 0.030488 | 0.030488 | 0.030488 | 0.0 | 6.16 Comm | 0.016369 | 0.016369 | 0.016369 | 0.0 | 3.31 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.12 Other | | 0.04462 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 182785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182785 -389.24592 -389.24592 -226.96139 -31.407467 -40.845322 -608.63138 -389.24592 0 182800 -389.25129 -389.25129 -0.51644867 -18.058653 36.650798 -20.141491 -389.25129 0 182900 -389.25202 -389.25202 -8.0011637 -14.334439 -4.0046425 -5.6644101 -389.25202 0 183000 -389.25203 -389.25203 -5.5885191 -2.6965582 -4.9610678 -9.1079315 -389.25203 0 183100 -389.25207 -389.25207 0.46882761 -0.61444605 0.996017 1.0249119 -389.25207 0 183200 -389.25207 -389.25207 0.053438357 -0.052446061 0.05461824 0.15814289 -389.25207 0 183300 -389.25207 -389.25207 0.046427457 0.094372104 -0.021895004 0.066805271 -389.25207 0 183365 -389.25207 -389.25207 -0.0062706199 -0.0054182018 -0.0081511565 -0.0052425016 -389.25207 0 Loop time of 0.467402 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245920271 -389.252073735 -389.252073735 Force two-norm initial, final = 0.778782 1.92847e-05 Force max component initial, final = 0.733082 9.81449e-06 Final line search alpha, max atom move = 1 9.81449e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3556 | 0.3556 | 0.3556 | 0.0 | 76.08 Neigh | 0.055451 | 0.055451 | 0.055451 | 0.0 | 11.86 Comm | 0.016217 | 0.016217 | 0.016217 | 0.0 | 3.47 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.11 Other | | 0.03952 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 183365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183365 -389.35108 -389.35108 -240.01164 -109.73317 -37.539015 -572.76274 -389.35108 0 183400 -389.35641 -389.35641 48.315425 44.414993 44.92583 55.60545 -389.35641 0 183500 -389.35663 -389.35663 -9.2569044 -12.889889 -12.969898 -1.9109262 -389.35663 0 183600 -389.35664 -389.35664 3.6866453 3.8333683 3.7457154 3.4808522 -389.35664 0 183700 -389.35664 -389.35664 -1.4984588 -1.2766577 -1.1732074 -2.0455114 -389.35664 0 183800 -389.35664 -389.35664 -0.14259497 -0.14537525 -0.22895369 -0.053455978 -389.35664 0 183900 -389.35664 -389.35664 -0.10966488 -0.11032082 -0.086298215 -0.1323756 -389.35664 0 184000 -389.35664 -389.35664 -0.0015682525 0.084852246 -0.00030766711 -0.089249336 -389.35664 0 184100 -389.35664 -389.35664 -0.034805276 -0.048520096 -0.03760227 -0.018293461 -389.35664 0 184157 -389.35664 -389.35664 -0.018795316 -0.065774618 0.01198009 -0.0025914205 -389.35664 0 Loop time of 0.634332 on 1 procs for 792 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351081217 -389.356640838 -389.356640838 Force two-norm initial, final = 0.744506 8.08664e-05 Force max component initial, final = 0.689648 7.91571e-05 Final line search alpha, max atom move = 1 7.91571e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48915 | 0.48915 | 0.48915 | 0.0 | 77.11 Neigh | 0.067406 | 0.067406 | 0.067406 | 0.0 | 10.63 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 3.43 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.11 Other | | 0.05512 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 190 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 : 184157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184157 -389.44125 -389.44125 -226.10114 -160.89417 -15.764528 -501.64472 -389.44125 0 184200 -389.44541 -389.44541 -49.106032 -80.110512 -56.353199 -10.854384 -389.44541 0 184300 -389.44554 -389.44554 0.66316469 0.62695467 1.2511984 0.11134097 -389.44554 0 184400 -389.44554 -389.44554 0.50885612 1.1979885 -0.156207 0.48478688 -389.44554 0 184500 -389.44554 -389.44554 0.035502497 -0.0070274357 0.040877881 0.072657046 -389.44554 0 184600 -389.44554 -389.44554 3.7318251e-08 2.8828814e-06 -1.7587541e-06 -1.0121725e-06 -389.44554 0 184700 -389.44554 -389.44554 -3.7830703e-08 5.6589091e-07 -1.1916498e-07 -5.6021803e-07 -389.44554 0 184769 -389.44554 -389.44554 7.0459343e-09 5.1696362e-09 1.0699271e-08 5.268896e-09 -389.44554 0 Loop time of 0.463055 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441253442 -389.445540685 -389.445540685 Force two-norm initial, final = 0.669885 1.60778e-11 Force max component initial, final = 0.603813 1.2873e-11 Final line search alpha, max atom move = 1 1.2873e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3798 | 0.3798 | 0.3798 | 0.0 | 82.02 Neigh | 0.024551 | 0.024551 | 0.024551 | 0.0 | 5.30 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 3.29 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.04278 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 184769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184769 -389.51016 -389.51016 -155.47708 -166.23619 32.869058 -333.0641 -389.51016 0 184800 -389.51229 -389.51229 21.275849 7.2878698 35.678007 20.861668 -389.51229 0 184900 -389.51236 -389.51236 -4.3044903 -4.8799983 -6.2085443 -1.8249284 -389.51236 0 185000 -389.51237 -389.51237 0.73208333 3.784767 -3.0242381 1.4357211 -389.51237 0 185100 -389.51238 -389.51238 0.097080608 -0.81826673 0.26138522 0.84812333 -389.51238 0 185200 -389.51238 -389.51238 -0.002518695 -0.041372976 -0.036392598 0.070209488 -389.51238 0 185300 -389.51238 -389.51238 -0.0041328374 -0.004516808 -0.0038563998 -0.0040253043 -389.51238 0 185400 -389.51238 -389.51238 -4.3895833e-06 6.9414098e-05 1.651347e-05 -9.9096317e-05 -389.51238 0 185500 -389.51238 -389.51238 -4.4840395e-07 -3.4851338e-07 -3.2268387e-07 -6.7401461e-07 -389.51238 0 185600 -389.51238 -389.51238 -9.4847735e-10 -1.3887058e-09 2.5215098e-09 -3.978236e-09 -389.51238 0 185620 -389.51238 -389.51238 -3.8708178e-09 -2.6802868e-09 -6.4668867e-09 -2.46528e-09 -389.51238 0 Loop time of 0.656506 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 = -389.510160319 -389.512378555 -389.512378555 Force two-norm initial, final = 0.476758 1.26739e-11 Force max component initial, final = 0.400778 7.77879e-12 Final line search alpha, max atom move = 1 7.77879e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54312 | 0.54312 | 0.54312 | 0.0 | 82.73 Neigh | 0.029515 | 0.029515 | 0.029515 | 0.0 | 4.50 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 3.24 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06166 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185620 -389.55321 -389.55321 -76.903552 -146.16163 65.977747 -150.52677 -389.55321 0 185700 -389.55391 -389.55391 -0.57713935 0.25823219 -1.2822551 -0.70739509 -389.55391 0 185800 -389.55391 -389.55391 -0.0065661711 -0.016496382 -0.0012036311 -0.0019984999 -389.55391 0 185900 -389.55391 -389.55391 -0.020615395 -0.01907923 -0.023449292 -0.019317665 -389.55391 0 186000 -389.55391 -389.55391 -0.001447904 -0.0012685987 -0.0016469455 -0.0014281678 -389.55391 0 186100 -389.55391 -389.55391 -2.1266887e-05 -2.6764883e-05 -2.6750923e-05 -1.0284854e-05 -389.55391 0 186120 -389.55391 -389.55391 -4.184607e-08 -3.8719743e-08 -3.795705e-08 -4.8861416e-08 -389.55391 0 Loop time of 0.359886 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553213583 -389.553911007 -389.553911007 Force two-norm initial, final = 0.279528 1.09084e-10 Force max component initial, final = 0.181094 5.87857e-11 Final line search alpha, max atom move = 1 5.87857e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30406 | 0.30406 | 0.30406 | 0.0 | 84.49 Neigh | 0.0095267 | 0.0095267 | 0.0095267 | 0.0 | 2.65 Comm | 0.011374 | 0.011374 | 0.011374 | 0.0 | 3.16 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.12 Other | | 0.03439 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 186120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186120 -389.57162 -389.57162 8.2106593 -78.95845 84.512444 19.077983 -389.57162 0 186200 -389.57166 -389.57166 -0.2298562 -0.49338292 0.18488757 -0.38107325 -389.57166 0 186300 -389.57166 -389.57166 0.060563989 0.1695872 0.0065633545 0.0055414135 -389.57166 0 186400 -389.57166 -389.57166 -0.020073486 -0.025645848 -0.013350588 -0.021224021 -389.57166 0 186500 -389.57166 -389.57166 -0.0043156646 0.0025029268 0.00224582 -0.017695741 -389.57166 0 186600 -389.57166 -389.57166 1.4243781e-07 -1.1625448e-05 1.6830913e-05 -4.7781521e-06 -389.57166 0 186700 -389.57166 -389.57166 1.3364629e-07 2.1363954e-07 3.2219267e-09 1.8407742e-07 -389.57166 0 186761 -389.57166 -389.57166 -1.1890063e-08 -1.7668959e-08 -3.7504598e-10 -1.7626185e-08 -389.57166 0 Loop time of 0.453633 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571619915 -389.571657212 -389.571657212 Force two-norm initial, final = 0.142437 3.15615e-11 Force max component initial, final = 0.101663 2.12578e-11 Final line search alpha, max atom move = 1 2.12578e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39386 | 0.39386 | 0.39386 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 3.08 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.12 Other | | 0.04513 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 186761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186761 -389.56775 -389.56775 67.780006 -25.259902 101.41404 127.18588 -389.56775 0 186800 -389.56791 -389.56791 0.082531281 -0.10842048 -0.1440239 0.50003822 -389.56791 0 186900 -389.56791 -389.56791 -0.039904234 -0.031428503 -0.037818707 -0.050465493 -389.56791 0 187000 -389.56791 -389.56791 -5.9157144e-05 -9.4303622e-05 -0.00011253779 2.9369978e-05 -389.56791 0 187100 -389.56791 -389.56791 1.1887023e-06 -1.1695739e-06 -1.1285407e-07 4.8485348e-06 -389.56791 0 187200 -389.56791 -389.56791 4.3006147e-08 5.3638346e-08 3.9446409e-08 3.5933685e-08 -389.56791 0 187272 -389.56791 -389.56791 4.591289e-09 3.3667881e-09 1.8180541e-08 -7.773462e-09 -389.56791 0 Loop time of 0.365119 on 1 procs for 511 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 = -389.567751419 -389.56791234 -389.56791234 Force two-norm initial, final = 0.201307 2.47346e-11 Force max component initial, final = 0.152998 2.187e-11 Final line search alpha, max atom move = 1 2.187e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30802 | 0.30802 | 0.30802 | 0.0 | 84.36 Neigh | 0.010767 | 0.010767 | 0.010767 | 0.0 | 2.95 Comm | 0.011471 | 0.011471 | 0.011471 | 0.0 | 3.14 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.12 Other | | 0.03432 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 187272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187272 -389.53656 -389.53656 50.670032 10.428711 32.732784 108.8486 -389.53656 0 187300 -389.53688 -389.53688 -6.0716539 -5.153647 5.8767537 -18.938069 -389.53688 0 187400 -389.53689 -389.53689 -1.3395203 0.68758842 -2.6742876 -2.0318617 -389.53689 0 187500 -389.53689 -389.53689 -0.55626289 -0.78211056 -0.35795666 -0.52872145 -389.53689 0 187600 -389.53689 -389.53689 -0.33317759 -0.56338915 -0.3481794 -0.087964218 -389.53689 0 187700 -389.53689 -389.53689 0.020712006 0.02018749 0.023512456 0.018436072 -389.53689 0 187800 -389.53689 -389.53689 -0.00035638813 -6.1986194e-05 -0.00038696934 -0.00062020887 -389.53689 0 187900 -389.53689 -389.53689 1.0162453e-05 9.0473697e-06 2.160743e-07 2.1223914e-05 -389.53689 0 188000 -389.53689 -389.53689 1.0865864e-07 1.0317265e-07 1.1332514e-07 1.0947813e-07 -389.53689 0 188100 -389.53689 -389.53689 -3.9120833e-09 -1.6104946e-08 -1.0113269e-08 1.4481965e-08 -389.53689 0 188127 -389.53689 -389.53689 -1.6769401e-09 -2.7993739e-09 -2.1577434e-09 -7.3702908e-11 -389.53689 0 Loop time of 0.57958 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.53656199 -389.536889772 -389.536889772 Force two-norm initial, final = 0.153073 5.78459e-12 Force max component initial, final = 0.13095 3.36808e-12 Final line search alpha, max atom move = 1 3.36808e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49974 | 0.49974 | 0.49974 | 0.0 | 86.22 Neigh | 0.0064559 | 0.0064559 | 0.0064559 | 0.0 | 1.11 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 3.11 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.11 Other | | 0.05455 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 188127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188127 -389.50825 -389.50825 120.03789 9.6975858 112.94645 237.46963 -389.50825 0 188200 -389.509 -389.509 0.1677299 0.091005613 -0.122969 0.53515309 -389.509 0 188300 -389.509 -389.509 -0.0013514898 -0.022387157 -0.030324422 0.04865711 -389.509 0 188400 -389.509 -389.509 0.002319254 -0.00055732131 -0.012730356 0.020245439 -389.509 0 188500 -389.509 -389.509 -0.0089610331 -0.0056593491 -0.011275694 -0.0099480561 -389.509 0 188600 -389.509 -389.509 0.00012791819 9.3201753e-05 0.00022321044 6.7342373e-05 -389.509 0 188700 -389.509 -389.509 3.8685488e-06 4.7673396e-06 4.0488629e-06 2.7894437e-06 -389.509 0 188800 -389.509 -389.509 4.8293945e-08 1.5425233e-08 -6.2191066e-07 7.5136726e-07 -389.509 0 188881 -389.509 -389.509 6.2778654e-09 6.2135202e-09 8.5195611e-09 4.100515e-09 -389.509 0 Loop time of 0.556464 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508249021 -389.508997668 -389.508997668 Force two-norm initial, final = 0.330355 2.65086e-11 Force max component initial, final = 0.285703 1.02508e-11 Final line search alpha, max atom move = 1 1.02508e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47713 | 0.47713 | 0.47713 | 0.0 | 85.74 Neigh | 0.0069017 | 0.0069017 | 0.0069017 | 0.0 | 1.24 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 3.17 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.12 Other | | 0.05399 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 188881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188881 -389.46665 -389.46665 87.894988 -34.493515 98.654337 199.52414 -389.46665 0 188900 -389.46738 -389.46738 8.9853079 31.808221 -17.984046 13.131749 -389.46738 0 189000 -389.46742 -389.46742 -0.85575631 -0.49593678 -1.1315954 -0.93973678 -389.46742 0 189100 -389.46742 -389.46742 -0.039901489 0.015127978 -0.034682057 -0.10015039 -389.46742 0 189200 -389.46742 -389.46742 0.00078779872 0.0020666381 -0.0012937756 0.0015905336 -389.46742 0 189300 -389.46742 -389.46742 -0.00028541064 -0.00090116151 0.00042183746 -0.00037690786 -389.46742 0 189400 -389.46742 -389.46742 4.2892964e-09 5.9832548e-09 2.8047632e-09 4.0798711e-09 -389.46742 0 189499 -389.46742 -389.46742 -5.3873707e-09 -7.8842391e-10 -9.6220279e-09 -5.7516603e-09 -389.46742 0 Loop time of 0.468511 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 = -389.466645115 -389.467416656 -389.467416656 Force two-norm initial, final = 0.290014 1.44708e-11 Force max component initial, final = 0.240082 1.15783e-11 Final line search alpha, max atom move = 1 1.15783e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39801 | 0.39801 | 0.39801 | 0.0 | 84.95 Neigh | 0.0093462 | 0.0093462 | 0.0093462 | 0.0 | 1.99 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 3.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.13 Other | | 0.04536 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 189499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189499 -389.41751 -389.41751 57.177546 -63.838932 70.663028 164.70854 -389.41751 0 189500 -389.41754 -389.41754 -92.927079 -131.22573 -86.663468 -60.892045 -389.41754 0 189600 -389.4182 -389.4182 0.013370716 -0.12236258 0.3537509 -0.19127617 -389.4182 0 189700 -389.4182 -389.4182 0.12388546 0.21272383 0.1394557 0.019476838 -389.4182 0 189800 -389.4182 -389.4182 0.0045639485 -0.0063017784 0.011962228 0.0080313965 -389.4182 0 189900 -389.4182 -389.4182 0.0066635566 0.0067462528 0.0062806318 0.0069637853 -389.4182 0 190000 -389.4182 -389.4182 -9.6907821e-06 -1.4134488e-05 -1.1552579e-05 -3.3852796e-06 -389.4182 0 190100 -389.4182 -389.4182 -1.6364091e-08 -1.2401715e-08 -3.1795474e-08 -4.8950835e-09 -389.4182 0 190200 -389.4182 -389.4182 -1.0126103e-08 -3.5851604e-09 -6.6341994e-09 -2.015895e-08 -389.4182 0 190300 -389.4182 -389.4182 -3.4990911e-10 3.8771951e-09 -1.5098855e-09 -3.4170369e-09 -389.4182 0 190318 -389.4182 -389.4182 -3.3666259e-09 -2.0648554e-09 -3.1344467e-09 -4.9005755e-09 -389.4182 0 Loop time of 0.617072 on 1 procs for 819 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 = -389.417512809 -389.418198258 -389.418198258 Force two-norm initial, final = 0.249713 7.72726e-12 Force max component initial, final = 0.198207 5.89679e-12 Final line search alpha, max atom move = 1 5.89679e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52053 | 0.52053 | 0.52053 | 0.0 | 84.35 Neigh | 0.011685 | 0.011685 | 0.011685 | 0.0 | 1.89 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 2.97 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.12 Other | | 0.06565 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 190318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190318 -389.36745 -389.36745 107.35312 31.776967 63.072608 227.20979 -389.36745 0 190400 -389.36831 -389.36831 -1.1051118 -1.1153197 -0.75716925 -1.4428465 -389.36831 0 190500 -389.36832 -389.36832 -0.23097059 0.15679417 -0.45084606 -0.39885988 -389.36832 0 190600 -389.36832 -389.36832 -0.025571698 -0.00055853526 -0.036402204 -0.039754354 -389.36832 0 190614 -389.36832 -389.36832 -0.021009555 -0.0206653 -0.028064637 -0.014298729 -389.36832 0 Loop time of 0.250551 on 1 procs for 296 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 = -389.367449037 -389.368316585 -389.368316585 Force two-norm initial, final = 0.30464 5.36509e-05 Force max component initial, final = 0.273436 3.3781e-05 Final line search alpha, max atom move = 1 3.3781e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19747 | 0.19747 | 0.19747 | 0.0 | 78.81 Neigh | 0.021508 | 0.021508 | 0.021508 | 0.0 | 8.58 Comm | 0.0082042 | 0.0082042 | 0.0082042 | 0.0 | 3.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.12 Other | | 0.02302 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 190614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190614 -389.32349 -389.32349 171.4821 148.19939 60.065338 306.18158 -389.32349 0 190700 -389.32447 -389.32447 -8.1409717 1.4589915 -22.1592 -3.7227064 -389.32447 0 190800 -389.32448 -389.32448 -0.31597104 -0.92660063 -0.27392137 0.25260888 -389.32448 0 190900 -389.32448 -389.32448 -0.58886677 -0.21909174 -0.97557645 -0.57193212 -389.32448 0 191000 -389.32448 -389.32448 -0.0038577021 0.1077154 -0.22760669 0.10831818 -389.32448 0 191100 -389.32448 -389.32448 0.017401757 0.016320634 0.021461779 0.014422857 -389.32448 0 191200 -389.32448 -389.32448 2.4925225e-05 2.427859e-05 8.6110352e-05 -3.5613268e-05 -389.32448 0 191300 -389.32448 -389.32448 -5.6490456e-07 4.0686541e-05 -2.537787e-05 -1.7003384e-05 -389.32448 0 191400 -389.32448 -389.32448 -9.2135614e-08 1.2128418e-07 -3.2214299e-08 -3.6547672e-07 -389.32448 0 191500 -389.32448 -389.32448 8.5978181e-09 7.2005626e-09 1.1219033e-08 7.3738589e-09 -389.32448 0 191530 -389.32448 -389.32448 3.2187991e-09 -1.396218e-09 5.2741169e-09 5.7784985e-09 -389.32448 0 Loop time of 0.693513 on 1 procs for 916 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 = -389.323492993 -389.324482292 -389.324482292 Force two-norm initial, final = 0.426824 1.04233e-11 Force max component initial, final = 0.368524 6.95492e-12 Final line search alpha, max atom move = 1 6.95492e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58846 | 0.58846 | 0.58846 | 0.0 | 84.85 Neigh | 0.016848 | 0.016848 | 0.016848 | 0.0 | 2.43 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 3.08 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.12 Other | | 0.06579 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 191530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191530 -389.28865 -389.28865 222.2311 242.38755 56.875547 367.4302 -389.28865 0 191600 -389.28965 -389.28965 -5.2355698 -11.670665 -9.0705508 5.0345065 -389.28965 0 191700 -389.28968 -389.28968 0.60981761 0.57891631 -0.14007082 1.3906073 -389.28968 0 191800 -389.28968 -389.28968 0.49211722 0.72277128 -0.15175174 0.90533212 -389.28968 0 191900 -389.28968 -389.28968 -0.20296871 -0.2090215 -0.19277572 -0.20710891 -389.28968 0 192000 -389.28968 -389.28968 -0.0001930084 0.001540722 -0.0040831135 0.0019633663 -389.28968 0 192100 -389.28968 -389.28968 -2.8012376e-06 -5.5491825e-06 -1.1161572e-05 8.3070414e-06 -389.28968 0 192200 -389.28968 -389.28968 -1.3064488e-07 -1.4151389e-07 -1.3362361e-07 -1.1679713e-07 -389.28968 0 192300 -389.28968 -389.28968 -8.5848657e-08 -1.485287e-07 -7.9194138e-08 -2.9823134e-08 -389.28968 0 192400 -389.28968 -389.28968 -7.7129539e-09 2.9412916e-09 -1.194446e-08 -1.4135693e-08 -389.28968 0 192451 -389.28968 -389.28968 -9.0530552e-10 3.074747e-10 -1.0812573e-09 -1.9421339e-09 -389.28968 0 Loop time of 0.720352 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288648328 -389.289678538 -389.289678538 Force two-norm initial, final = 0.540926 2.94315e-12 Force max component initial, final = 0.442342 2.3381e-12 Final line search alpha, max atom move = 1 2.3381e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60471 | 0.60471 | 0.60471 | 0.0 | 83.95 Neigh | 0.021442 | 0.021442 | 0.021442 | 0.0 | 2.98 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 3.20 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.07011 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 192451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192451 -389.26264 -389.26264 234.56436 249.25378 48.164145 406.27517 -389.26264 0 192500 -389.26361 -389.26361 -2.2416451 -4.5306117 -1.0429887 -1.1513349 -389.26361 0 192600 -389.26367 -389.26367 -1.4654719 2.4725867 0.091704565 -6.960707 -389.26367 0 192700 -389.26367 -389.26367 -0.62234616 0.11703627 -0.46911762 -1.5149572 -389.26367 0 192800 -389.26367 -389.26367 -0.29667092 -0.077927929 -0.30277966 -0.50930517 -389.26367 0 192900 -389.26367 -389.26367 0.0042891519 0.0073682026 0.003039603 0.00245965 -389.26367 0 193000 -389.26367 -389.26367 -2.8559294e-05 0.00031528541 -8.0411757e-05 -0.00032055154 -389.26367 0 193100 -389.26367 -389.26367 -2.4658842e-07 -1.722177e-05 -1.3073929e-06 1.7789398e-05 -389.26367 0 193200 -389.26367 -389.26367 -8.518187e-10 5.088677e-09 -1.6310331e-08 8.666198e-09 -389.26367 0 193300 -389.26367 -389.26367 5.8985721e-08 6.1627943e-08 7.9634807e-08 3.5694412e-08 -389.26367 0 193400 -389.26367 -389.26367 -1.5241442e-09 -3.0478435e-09 -6.9048939e-10 -8.3409985e-10 -389.26367 0 193407 -389.26367 -389.26367 -1.1029709e-09 -3.7545348e-10 -6.8016165e-10 -2.2532977e-09 -389.26367 0 Loop time of 0.880003 on 1 procs for 956 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 = -389.262636495 -389.2636657 -389.2636657 Force two-norm initial, final = 0.581503 3.14852e-12 Force max component initial, final = 0.489246 2.71338e-12 Final line search alpha, max atom move = 1 2.71338e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7435 | 0.7435 | 0.7435 | 0.0 | 84.49 Neigh | 0.025133 | 0.025133 | 0.025133 | 0.0 | 2.86 Comm | 0.023691 | 0.023691 | 0.023691 | 0.0 | 2.69 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.10 Other | | 0.08656 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 193407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193407 -389.24465 -389.24465 192.17119 146.47166 29.968024 400.07389 -389.24465 0 193500 -389.24547 -389.24547 7.612728 7.5924585 7.0909455 8.1547799 -389.24547 0 193600 -389.24549 -389.24549 0.070141815 0.039740869 0.11537549 0.055309083 -389.24549 0 193700 -389.24549 -389.24549 0.087220943 0.14452173 -0.065060548 0.18220164 -389.24549 0 193800 -389.24549 -389.24549 -0.00014215546 -0.00015192898 -0.0002811983 6.6609013e-06 -389.24549 0 193900 -389.24549 -389.24549 -1.4868596e-05 -1.8424553e-05 -1.7230183e-05 -8.9510515e-06 -389.24549 0 193947 -389.24549 -389.24549 7.056189e-07 1.4724806e-07 -7.0650607e-07 2.6761147e-06 -389.24549 0 Loop time of 0.441898 on 1 procs for 540 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 = -389.244645864 -389.245491286 -389.245491286 Force two-norm initial, final = 0.517419 3.36468e-09 Force max component initial, final = 0.48192 3.22314e-09 Final line search alpha, max atom move = 1 3.22314e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34651 | 0.34651 | 0.34651 | 0.0 | 78.41 Neigh | 0.038583 | 0.038583 | 0.038583 | 0.0 | 8.73 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 3.45 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.04094 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193947 -389.23336 -389.23336 134.79012 9.1067083 16.780913 378.48275 -389.23336 0 194000 -389.23403 -389.23403 -13.3286 -13.561549 -34.149335 7.7250826 -389.23403 0 194100 -389.23407 -389.23407 -0.20766 -0.11351214 -0.31148127 -0.19798657 -389.23407 0 194200 -389.23407 -389.23407 -0.28380203 -0.15904091 -0.41320032 -0.27916485 -389.23407 0 194300 -389.23407 -389.23407 0.022293873 0.026091301 0.1602253 -0.11943498 -389.23407 0 194400 -389.23407 -389.23407 -0.0014235553 -0.010252812 0.0048444369 0.0011377095 -389.23407 0 194500 -389.23407 -389.23407 -0.0024337303 -0.0010209339 -0.0028432135 -0.0034370434 -389.23407 0 194600 -389.23407 -389.23407 -0.00021671618 -0.00068360171 0.00049838568 -0.00046493251 -389.23407 0 194631 -389.23407 -389.23407 0.0046073934 0.003895857 0.0055640918 0.0043622315 -389.23407 0 Loop time of 0.53459 on 1 procs for 684 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 = -389.233363457 -389.23406602 -389.23406602 Force two-norm initial, final = 0.458628 9.81669e-06 Force max component initial, final = 0.456022 6.70617e-06 Final line search alpha, max atom move = 1 6.70617e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44578 | 0.44578 | 0.44578 | 0.0 | 83.39 Neigh | 0.019148 | 0.019148 | 0.019148 | 0.0 | 3.58 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.34 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.12 Other | | 0.05104 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194631 -389.22911 -389.22911 80.995952 -97.161337 4.3785768 335.77062 -389.22911 0 194700 -389.22966 -389.22966 -4.7895013 -6.9308157 -2.5331585 -4.9045297 -389.22966 0 194800 -389.22968 -389.22968 -0.062048884 0.20394097 -0.15550821 -0.23457941 -389.22968 0 194900 -389.22968 -389.22968 -0.19155322 -0.18594695 -0.2357502 -0.15296251 -389.22968 0 195000 -389.22968 -389.22968 -1.8199849e-05 0.00017879757 0.00081356916 -0.0010469663 -389.22968 0 195100 -389.22968 -389.22968 -1.4454358e-06 -1.1781308e-06 -1.6989721e-06 -1.4592044e-06 -389.22968 0 195200 -389.22968 -389.22968 5.6244862e-10 -3.93012e-09 1.7795713e-09 3.8378945e-09 -389.22968 0 195274 -389.22968 -389.22968 -2.1269117e-09 -2.3615584e-09 -1.0956404e-09 -2.9235363e-09 -389.22968 0 Loop time of 0.5644 on 1 procs for 643 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 = -389.229108466 -389.229680012 -389.229680012 Force two-norm initial, final = 0.423036 5.07941e-12 Force max component initial, final = 0.40463 3.52195e-12 Final line search alpha, max atom move = 1 3.52195e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47549 | 0.47549 | 0.47549 | 0.0 | 84.25 Neigh | 0.02561 | 0.02561 | 0.02561 | 0.0 | 4.54 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 2.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.04578 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195274 -389.23274 -389.23274 58.1091 -116.40255 5.4175855 285.31226 -389.23274 0 195300 -389.23313 -389.23313 9.9409226 -11.591735 28.331462 13.08304 -389.23313 0 195400 -389.23318 -389.23318 -0.042274974 -0.22669097 0.2967089 -0.19684286 -389.23318 0 195500 -389.23318 -389.23318 0.35161672 0.55137627 -0.33508892 0.83856281 -389.23318 0 195600 -389.23318 -389.23318 -0.28125887 -0.5088968 -0.2220931 -0.11278671 -389.23318 0 195700 -389.23318 -389.23318 -0.11536209 0.045421457 -0.14632552 -0.24518222 -389.23318 0 195800 -389.23318 -389.23318 -0.00062502224 -0.00071397532 -0.00058925427 -0.00057183713 -389.23318 0 195900 -389.23318 -389.23318 -9.5206189e-06 -7.6301546e-05 9.1656964e-06 3.8573993e-05 -389.23318 0 195924 -389.23318 -389.23318 -1.4541989e-05 -1.4059129e-05 -2.1656057e-05 -7.9107797e-06 -389.23318 0 Loop time of 0.487805 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 = -389.232740183 -389.233183474 -389.233183474 Force two-norm initial, final = 0.373486 3.53517e-08 Force max component initial, final = 0.343863 2.61043e-08 Final line search alpha, max atom move = 1 2.61043e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40909 | 0.40909 | 0.40909 | 0.0 | 83.86 Neigh | 0.015373 | 0.015373 | 0.015373 | 0.0 | 3.15 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 3.35 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.13 Other | | 0.04624 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 195924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195924 -389.24394 -389.24394 14.174118 -131.08528 11.025933 162.5817 -389.24394 0 196000 -389.24422 -389.24422 0.50046249 -3.3243113 2.8169539 2.0087448 -389.24422 0 196100 -389.24422 -389.24422 0.10555208 -0.18217141 0.69643341 -0.19760576 -389.24422 0 196200 -389.24422 -389.24422 0.018689381 0.047836386 -0.057899412 0.066131169 -389.24422 0 196300 -389.24422 -389.24422 0.0006915757 0.030060551 0.030655629 -0.058641453 -389.24422 0 196400 -389.24422 -389.24422 3.9406075e-07 9.7438672e-07 5.9809971e-09 2.0181454e-07 -389.24422 0 196500 -389.24422 -389.24422 6.8310886e-09 3.3452592e-08 1.4165394e-08 -2.712472e-08 -389.24422 0 196600 -389.24422 -389.24422 -2.4564673e-10 7.5485091e-10 1.183921e-09 -2.6757121e-09 -389.24422 0 196643 -389.24422 -389.24422 -1.9599395e-10 -1.7190651e-09 -7.9929957e-10 1.9303828e-09 -389.24422 0 Loop time of 0.965549 on 1 procs for 719 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 = -389.243935231 -389.244221359 -389.244221359 Force two-norm initial, final = 0.257848 3.51937e-12 Force max component initial, final = 0.195963 2.32619e-12 Final line search alpha, max atom move = 1 2.32619e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83244 | 0.83244 | 0.83244 | 0.0 | 86.21 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 1.27 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 1.98 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.1009 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 196643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196643 -389.26171 -389.26171 -28.687555 -125.30054 10.303944 28.933931 -389.26171 0 196700 -389.26212 -389.26212 1.4332916 1.1011996 1.3798188 1.8188563 -389.26212 0 196800 -389.26212 -389.26212 -0.014620212 -0.13209999 0.079200744 0.0090386118 -389.26212 0 196900 -389.26212 -389.26212 -0.029786854 -0.017734242 -0.031981197 -0.039645124 -389.26212 0 197000 -389.26212 -389.26212 0.00061545683 -0.010634753 -0.0070720887 0.019553212 -389.26212 0 197100 -389.26212 -389.26212 -8.2430503e-07 2.3030814e-05 -3.4407897e-05 8.904168e-06 -389.26212 0 197200 -389.26212 -389.26212 -1.5699919e-08 6.3799332e-09 -5.4297587e-08 8.1789838e-10 -389.26212 0 197300 -389.26212 -389.26212 1.2821706e-10 1.6273089e-08 -1.3691314e-08 -2.1971231e-09 -389.26212 0 197400 -389.26212 -389.26212 2.221869e-09 3.649819e-09 2.2949268e-09 7.2086104e-10 -389.26212 0 197404 -389.26212 -389.26212 2.1824268e-09 2.5298808e-09 2.1595772e-09 1.8578224e-09 -389.26212 0 Loop time of 0.787577 on 1 procs for 761 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 = -389.261709827 -389.262123698 -389.262123698 Force two-norm initial, final = 0.172579 5.0787e-12 Force max component initial, final = 0.151031 3.04981e-12 Final line search alpha, max atom move = 1 3.04981e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68142 | 0.68142 | 0.68142 | 0.0 | 86.52 Neigh | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 0.28 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 2.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.09 Other | | 0.08474 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 197404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197404 -389.28456 -389.28456 -56.713764 -115.73782 1.4621918 -55.865665 -389.28456 0 197500 -389.28509 -389.28509 -0.47507691 -1.7348548 -0.63701653 0.94664057 -389.28509 0 197600 -389.28509 -389.28509 0.2191075 0.30238045 0.28757042 0.067371625 -389.28509 0 197700 -389.28509 -389.28509 0.0082253405 0.017947996 -0.0012030203 0.0079310458 -389.28509 0 197800 -389.28509 -389.28509 0.00053675024 0.0083095986 -0.010587438 0.0038880899 -389.28509 0 197900 -389.28509 -389.28509 2.0742011e-05 1.7260574e-05 2.2180252e-05 2.2785208e-05 -389.28509 0 198000 -389.28509 -389.28509 -1.481406e-08 -1.8582847e-08 -1.9080892e-08 -6.7784416e-09 -389.28509 0 198100 -389.28509 -389.28509 4.8055727e-09 3.9024532e-09 3.8638699e-09 6.6503949e-09 -389.28509 0 198118 -389.28509 -389.28509 7.8027669e-10 9.0263507e-10 5.375802e-10 9.0061479e-10 -389.28509 0 Loop time of 1.05589 on 1 procs for 714 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 = -389.284561797 -389.285086437 -389.285086437 Force two-norm initial, final = 0.173087 1.85037e-12 Force max component initial, final = 0.139495 1.08794e-12 Final line search alpha, max atom move = 1 1.08794e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8529 | 0.8529 | 0.8529 | 0.0 | 80.78 Neigh | 0.028932 | 0.028932 | 0.028932 | 0.0 | 2.74 Comm | 0.060555 | 0.060555 | 0.060555 | 0.0 | 5.73 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.07 Other | | 0.1126 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 198118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198118 -389.30745 -389.30745 -69.915184 -106.84638 -5.0731994 -97.825973 -389.30745 0 198200 -389.30795 -389.30795 0.51805958 0.29759474 0.025751548 1.2308325 -389.30795 0 198300 -389.30795 -389.30795 0.7551184 0.9720889 0.5673423 0.725924 -389.30795 0 198400 -389.30795 -389.30795 0.36669629 -0.2331737 1.0568875 0.27637504 -389.30795 0 198500 -389.30795 -389.30795 0.00068416048 0.00054019647 -0.0071365982 0.0086488832 -389.30795 0 198600 -389.30795 -389.30795 2.5708921e-05 0.00011674679 2.0266409e-05 -5.9886439e-05 -389.30795 0 198700 -389.30795 -389.30795 2.7544977e-06 -2.0119933e-05 -3.5330046e-06 3.191643e-05 -389.30795 0 198793 -389.30795 -389.30795 1.3881476e-09 -3.3700585e-08 -1.061624e-07 1.4402743e-07 -389.30795 0 Loop time of 0.536499 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307454319 -389.307951034 -389.307951034 Force two-norm initial, final = 0.187032 2.40876e-10 Force max component initial, final = 0.128763 1.73571e-10 Final line search alpha, max atom move = 1 1.73571e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4462 | 0.4462 | 0.4462 | 0.0 | 83.17 Neigh | 0.019441 | 0.019441 | 0.019441 | 0.0 | 3.62 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 3.36 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.05212 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 198793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198793 -389.32602 -389.32602 -49.078444 -41.645656 -20.078741 -85.510934 -389.32602 0 198800 -389.32618 -389.32618 6.8133209 61.663199 16.758495 -57.981731 -389.32618 0 198900 -389.32625 -389.32625 -2.1962702 -4.1039136 -3.9200599 1.4351628 -389.32625 0 199000 -389.32625 -389.32625 0.26580432 0.80956653 0.68963289 -0.70178645 -389.32625 0 199100 -389.32625 -389.32625 0.27637845 0.056541734 0.12006337 0.65253025 -389.32625 0 199200 -389.32625 -389.32625 -0.053222313 -0.087568304 0.024670093 -0.096768728 -389.32625 0 199300 -389.32625 -389.32625 -0.023137642 -0.054412417 -0.0088139762 -0.0061865341 -389.32625 0 199400 -389.32625 -389.32625 -0.0012127254 -0.0019771693 -0.00037749719 -0.0012835097 -389.32625 0 199500 -389.32625 -389.32625 7.3687985e-05 6.2965198e-05 7.6634883e-05 8.1463875e-05 -389.32625 0 199566 -389.32625 -389.32625 2.5929619e-05 3.8577249e-05 3.1322761e-05 7.8888465e-06 -389.32625 0 Loop time of 0.782044 on 1 procs for 773 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 = -389.326017762 -389.326254994 -389.326254994 Force two-norm initial, final = 0.124602 6.23618e-08 Force max component initial, final = 0.103035 4.64774e-08 Final line search alpha, max atom move = 1 4.64774e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63646 | 0.63646 | 0.63646 | 0.0 | 81.38 Neigh | 0.043198 | 0.043198 | 0.043198 | 0.0 | 5.52 Comm | 0.037788 | 0.037788 | 0.037788 | 0.0 | 4.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.11 Other | | 0.06359 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 96 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 : 199566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199566 -389.33632 -389.33632 -8.6140168 46.987296 -29.079911 -43.749436 -389.33632 0 199600 -389.33635 -389.33635 -0.73362097 0.46340911 -0.46056413 -2.2037079 -389.33635 0 199700 -389.33636 -389.33636 1.1937954 0.77662078 1.320775 1.4839903 -389.33636 0 199800 -389.33636 -389.33636 -0.0013675548 -0.035268822 -0.01373505 0.044901208 -389.33636 0 199900 -389.33636 -389.33636 -0.001427784 -0.0019129711 -0.00020348768 -0.0021668932 -389.33636 0 200000 -389.33636 -389.33636 6.6109557e-07 8.9344352e-07 7.8135914e-07 3.0848404e-07 -389.33636 0 200100 -389.33636 -389.33636 -3.1709293e-09 -3.0961698e-09 -4.1440851e-09 -2.272533e-09 -389.33636 0 200162 -389.33636 -389.33636 -4.1277138e-10 -3.1356852e-11 1.7455631e-10 -1.3815136e-09 -389.33636 0 Loop time of 0.451008 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336323576 -389.336356957 -389.336356957 Force two-norm initial, final = 0.0857029 3.08204e-12 Force max component initial, final = 0.0566097 1.66452e-12 Final line search alpha, max atom move = 1 1.66452e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3899 | 0.3899 | 0.3899 | 0.0 | 86.45 Neigh | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.47 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 3.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.04446 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 200162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200162 -389.33499 -389.33499 27.313487 112.78663 -31.96644 1.1202727 -389.33499 0 200200 -389.33504 -389.33504 0.083029462 0.086369136 -0.044100173 0.20681942 -389.33504 0 200300 -389.33504 -389.33504 0.010483631 0.00017411486 -0.0020205288 0.033297306 -389.33504 0 200400 -389.33504 -389.33504 0.0053462399 0.016317477 -0.0057591331 0.0054803752 -389.33504 0 200500 -389.33504 -389.33504 0.0014972883 -0.0054003753 0.008550247 0.0013419933 -389.33504 0 200600 -389.33504 -389.33504 1.4109836e-07 6.8833461e-07 4.4571258e-07 -7.1075212e-07 -389.33504 0 200700 -389.33504 -389.33504 -1.6908603e-07 -2.0863274e-07 -1.569968e-07 -1.4162853e-07 -389.33504 0 200800 -389.33504 -389.33504 1.9166028e-08 4.9697876e-10 3.1786038e-08 2.5215066e-08 -389.33504 0 200868 -389.33504 -389.33504 -1.2145752e-10 -2.0265142e-10 2.5741997e-10 -4.1914112e-10 -389.33504 0 Loop time of 0.543465 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334992126 -389.335042102 -389.335042102 Force two-norm initial, final = 0.142991 1.78682e-12 Force max component initial, final = 0.135879 5.04991e-13 Final line search alpha, max atom move = 1 5.04991e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47042 | 0.47042 | 0.47042 | 0.0 | 86.56 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.14 Comm | 0.01675 | 0.01675 | 0.01675 | 0.0 | 3.08 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.12 Other | | 0.05476 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 200868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200868 -389.31923 -389.31923 59.518882 155.7267 -15.187031 38.016981 -389.31923 0 200900 -389.31953 -389.31953 -1.1968006 -1.1161577 -1.1330263 -1.3412177 -389.31953 0 201000 -389.31954 -389.31954 -0.13845323 0.48023844 -0.37974544 -0.51585268 -389.31954 0 201100 -389.31954 -389.31954 -0.059012197 -0.68274409 0.046123576 0.45958393 -389.31954 0 201200 -389.31954 -389.31954 0.09145026 0.02686534 0.34092608 -0.093440636 -389.31954 0 201300 -389.31954 -389.31954 -0.0026820249 -0.0071791949 -0.001351418 0.00048453823 -389.31954 0 201341 -389.31954 -389.31954 0.00096266645 -0.00044627892 0.0039793996 -0.00064512136 -389.31954 0 Loop time of 0.479351 on 1 procs for 473 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 = -389.31922987 -389.319538858 -389.319538858 Force two-norm initial, final = 0.202423 4.9028e-06 Force max component initial, final = 0.18762 4.79533e-06 Final line search alpha, max atom move = 1 4.79533e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40573 | 0.40573 | 0.40573 | 0.0 | 84.64 Neigh | 0.0052388 | 0.0052388 | 0.0052388 | 0.0 | 1.09 Comm | 0.010631 | 0.010631 | 0.010631 | 0.0 | 2.22 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.09 Other | | 0.05725 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 201341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201341 -389.28679 -389.28679 80.923479 158.29037 9.1117579 75.368315 -389.28679 0 201400 -389.2876 -389.2876 -2.4868105 -2.7069746 -1.9746699 -2.7787872 -389.2876 0 201500 -389.2876 -389.2876 0.017038287 0.062768197 -0.038510545 0.026857209 -389.2876 0 201600 -389.2876 -389.2876 -0.013534092 -0.0098758217 -0.015152109 -0.015574344 -389.2876 0 201700 -389.2876 -389.2876 0.00018871708 0.00051479307 -0.00047583099 0.00052718917 -389.2876 0 201800 -389.2876 -389.2876 1.6209125e-06 -1.1763667e-05 1.3332616e-05 3.2937879e-06 -389.2876 0 201900 -389.2876 -389.2876 3.437816e-08 -7.249989e-08 7.6782498e-08 9.8851873e-08 -389.2876 0 201922 -389.2876 -389.2876 1.0189044e-08 2.6217858e-09 1.3101734e-08 1.4843614e-08 -389.2876 0 Loop time of 0.477459 on 1 procs for 581 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 = -389.286790041 -389.287601902 -389.287601902 Force two-norm initial, final = 0.233867 2.71767e-11 Force max component initial, final = 0.190731 1.78873e-11 Final line search alpha, max atom move = 1 1.78873e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40598 | 0.40598 | 0.40598 | 0.0 | 85.03 Neigh | 0.0069039 | 0.0069039 | 0.0069039 | 0.0 | 1.45 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.13 Other | | 0.0489 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 201922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201922 -389.23607 -389.23607 89.633738 123.1851 25.289146 120.42697 -389.23607 0 202000 -389.23764 -389.23764 6.0069151 3.9411507 3.6923827 10.387212 -389.23764 0 202100 -389.23766 -389.23766 1.4531995 1.4061964 0.63669425 2.3167079 -389.23766 0 202200 -389.23766 -389.23766 0.5354091 0.51572076 0.72966652 0.36084003 -389.23766 0 202300 -389.23766 -389.23766 0.002432616 -7.5214642e-05 -0.045318896 0.052691958 -389.23766 0 202400 -389.23766 -389.23766 0.00046823008 0.0013947766 0.00069573023 -0.00068581662 -389.23766 0 202500 -389.23766 -389.23766 1.5006549e-05 2.3542555e-05 1.5396214e-05 6.0808775e-06 -389.23766 0 202600 -389.23766 -389.23766 -9.9864779e-07 -1.7016494e-06 -4.8467859e-07 -8.0961539e-07 -389.23766 0 202700 -389.23766 -389.23766 3.6092287e-08 -9.9825736e-08 2.7784688e-07 -6.9744285e-08 -389.23766 0 202720 -389.23766 -389.23766 1.5981672e-09 1.122062e-09 1.5038372e-09 2.1686024e-09 -389.23766 0 Loop time of 1.11391 on 1 procs for 798 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236067334 -389.237656257 -389.237656257 Force two-norm initial, final = 0.255686 9.42625e-12 Force max component initial, final = 0.148453 2.61361e-12 Final line search alpha, max atom move = 1 2.61361e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85133 | 0.85133 | 0.85133 | 0.0 | 76.43 Neigh | 0.095683 | 0.095683 | 0.095683 | 0.0 | 8.59 Comm | 0.066556 | 0.066556 | 0.066556 | 0.0 | 5.97 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.07 Other | | 0.09943 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 202720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202720 -389.16733 -389.16733 73.912024 45.466888 26.460602 149.80858 -389.16733 0 202800 -389.1696 -389.1696 -1.082324 -2.0908872 -1.9617429 0.80565811 -389.1696 0 202900 -389.1696 -389.1696 -0.23283118 -0.28572379 -0.049968321 -0.36280145 -389.1696 0 203000 -389.1696 -389.1696 0.00025949702 0.0014672759 0.0001198643 -0.00080864916 -389.1696 0 203100 -389.1696 -389.1696 4.9218009e-05 5.1866997e-05 5.188479e-05 4.390224e-05 -389.1696 0 203200 -389.1696 -389.1696 -9.7635511e-08 -8.400428e-08 -1.0185175e-07 -1.070505e-07 -389.1696 0 203300 -389.1696 -389.1696 5.3797912e-09 4.387434e-09 7.6184758e-09 4.1334637e-09 -389.1696 0 203317 -389.1696 -389.1696 1.033055e-09 8.5303025e-10 1.2104994e-09 1.0356355e-09 -389.1696 0 Loop time of 0.699546 on 1 procs for 597 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 = -389.16732929 -389.169603407 -389.169603407 Force two-norm initial, final = 0.262657 2.83877e-12 Force max component initial, final = 0.180566 1.45908e-12 Final line search alpha, max atom move = 1 1.45908e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55597 | 0.55597 | 0.55597 | 0.0 | 79.48 Neigh | 0.03911 | 0.03911 | 0.03911 | 0.0 | 5.59 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 2.26 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.08792 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 203317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203317 -389.08266 -389.08266 51.648659 -50.73771 12.116198 193.56749 -389.08266 0 203400 -389.08555 -389.08555 -1.8947199 0.58939944 -2.3199067 -3.9536525 -389.08555 0 203500 -389.08556 -389.08556 -0.0045604019 0.023896963 0.017373692 -0.05495186 -389.08556 0 203600 -389.08556 -389.08556 -0.034621411 -0.14579701 -0.096786125 0.1387189 -389.08556 0 203700 -389.08556 -389.08556 0.014745332 0.031898195 -0.0033810239 0.015718824 -389.08556 0 203800 -389.08556 -389.08556 0.0003034759 0.00037013315 0.000253031 0.00028726356 -389.08556 0 203818 -389.08556 -389.08556 4.8809337e-05 5.6917622e-05 6.5056086e-06 8.3004779e-05 -389.08556 0 Loop time of 0.400075 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082660425 -389.085555116 -389.085555116 Force two-norm initial, final = 0.315242 1.32168e-07 Force max component initial, final = 0.23334 1.00054e-07 Final line search alpha, max atom move = 1 1.00054e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33114 | 0.33114 | 0.33114 | 0.0 | 82.77 Neigh | 0.017111 | 0.017111 | 0.017111 | 0.0 | 4.28 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 3.20 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.13 Other | | 0.0384 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 203818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203818 -388.98801 -388.98801 73.371583 -71.200893 -5.2027066 296.51835 -388.98801 0 203900 -388.99188 -388.99188 -3.9696127 -6.7481623 -5.4994157 0.33873993 -388.99188 0 204000 -388.99188 -388.99188 -0.42235425 -0.49131183 -0.25431725 -0.52143367 -388.99188 0 204100 -388.99188 -388.99188 -1.2957628 -0.9773564 -0.76607116 -2.1438609 -388.99188 0 204200 -388.99188 -388.99188 0.00033107963 -0.00010039922 0.0005881007 0.00050553741 -388.99188 0 204220 -388.99188 -388.99188 -0.0041419275 -0.0011240135 -0.00040104331 -0.010900726 -388.99188 0 Loop time of 0.47015 on 1 procs for 402 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 = -388.988014091 -388.991883581 -388.991883581 Force two-norm initial, final = 0.431006 1.69334e-05 Force max component initial, final = 0.357488 1.31405e-05 Final line search alpha, max atom move = 1 1.31405e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3911 | 0.3911 | 0.3911 | 0.0 | 83.19 Neigh | 0.026167 | 0.026167 | 0.026167 | 0.0 | 5.57 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 3.35 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.03665 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 204220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204220 -388.89206 -388.89206 95.682663 -66.334408 -28.029187 381.41158 -388.89206 0 204300 -388.89641 -388.89641 10.68117 11.46613 14.629096 5.948283 -388.89641 0 204400 -388.89642 -388.89642 0.35276776 0.270103 0.38846062 0.39973965 -388.89642 0 204500 -388.89643 -388.89643 0.25656318 0.30414732 0.15737467 0.30816757 -388.89643 0 204600 -388.89643 -388.89643 -0.03810903 -0.87934658 -0.10255074 0.86757023 -388.89643 0 204700 -388.89643 -388.89643 0.16936935 0.10613937 0.18479319 0.2171755 -388.89643 0 204800 -388.89643 -388.89643 0.013996258 0.0089073893 0.022685996 0.010395389 -388.89643 0 204900 -388.89643 -388.89643 -0.0002890999 0.001621476 0.00031044638 -0.002799222 -388.89643 0 205000 -388.89643 -388.89643 8.8842583e-06 -0.00020512743 0.00011172866 0.00012005155 -388.89643 0 205100 -388.89643 -388.89643 -6.9170854e-09 2.2504109e-07 -1.9403589e-07 -5.175646e-08 -388.89643 0 205200 -388.89643 -388.89643 -4.4397274e-09 -3.2753468e-09 -3.7976331e-09 -6.2462024e-09 -388.89643 0 205273 -388.89643 -388.89643 4.5584218e-09 4.6196891e-09 4.4267039e-09 4.6288725e-09 -388.89643 0 Loop time of 1.18081 on 1 procs for 1053 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.892055213 -388.896425337 -388.896425337 Force two-norm initial, final = 0.519608 1.10835e-11 Force max component initial, final = 0.459928 5.58082e-12 Final line search alpha, max atom move = 1 5.58082e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98888 | 0.98888 | 0.98888 | 0.0 | 83.75 Neigh | 0.049922 | 0.049922 | 0.049922 | 0.0 | 4.23 Comm | 0.042555 | 0.042555 | 0.042555 | 0.0 | 3.60 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.10 Other | | 0.09808 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 205273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205273 -388.80148 -388.80148 129.18565 -34.600284 -31.595855 453.75308 -388.80148 0 205300 -388.80613 -388.80613 4.5801913 -0.37747207 -0.19532181 14.313368 -388.80613 0 205400 -388.80653 -388.80653 5.6554401 5.4596833 9.3937578 2.1128791 -388.80653 0 205500 -388.80654 -388.80654 0.78929652 1.3783724 1.8366699 -0.84715277 -388.80654 0 205600 -388.80654 -388.80654 0.49318268 1.032022 0.054691987 0.39283409 -388.80654 0 205700 -388.80654 -388.80654 0.038570521 0.017810309 0.0397169 0.058184356 -388.80654 0 205705 -388.80654 -388.80654 -0.00020053252 -0.00049629033 0.00012989905 -0.00023520627 -388.80654 0 Loop time of 0.563735 on 1 procs for 432 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.801477961 -388.806536514 -388.806536514 Force two-norm initial, final = 0.593649 8.51926e-06 Force max component initial, final = 0.54732 1.58192e-06 Final line search alpha, max atom move = 1 1.58192e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4427 | 0.4427 | 0.4427 | 0.0 | 78.53 Neigh | 0.038057 | 0.038057 | 0.038057 | 0.0 | 6.75 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 5.76 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.08 Other | | 0.04998 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205705 -388.72395 -388.72395 189.27501 65.42156 0.21667169 502.18681 -388.72395 0 205800 -388.73011 -388.73011 -2.1644892 10.343881 -19.439394 2.6020454 -388.73011 0 205900 -388.73015 -388.73015 -0.013539674 -0.48031341 0.70987772 -0.27018333 -388.73015 0 206000 -388.73015 -388.73015 0.066613501 0.18763829 0.062023745 -0.049821531 -388.73015 0 206100 -388.73015 -388.73015 0.085653466 0.084665782 0.090790266 0.081504351 -388.73015 0 206200 -388.73015 -388.73015 8.0071006e-05 -0.00021680427 0.0004180654 3.8951886e-05 -388.73015 0 206300 -388.73015 -388.73015 9.3411911e-08 -1.5010834e-06 -8.8782356e-08 1.8701015e-06 -388.73015 0 206400 -388.73015 -388.73015 1.5162573e-09 3.4594082e-09 -1.2210591e-09 2.3104227e-09 -388.73015 0 206500 -388.73015 -388.73015 -6.3405371e-09 -1.2106493e-08 -4.9901982e-09 -1.9249204e-09 -388.73015 0 206564 -388.73015 -388.73015 1.6340765e-10 -7.5210047e-10 1.413288e-09 -1.7096457e-10 -388.73015 0 Loop time of 0.8701 on 1 procs for 859 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.723947084 -388.730153346 -388.730153346 Force two-norm initial, final = 0.649473 2.12465e-12 Force max component initial, final = 0.605999 1.70664e-12 Final line search alpha, max atom move = 1 1.70664e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68532 | 0.68532 | 0.68532 | 0.0 | 78.76 Neigh | 0.086321 | 0.086321 | 0.086321 | 0.0 | 9.92 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 2.83 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.11 Other | | 0.07273 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 206564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206564 -388.66724 -388.66724 243.06202 198.61858 36.314908 494.25258 -388.66724 0 206600 -388.67332 -388.67332 -19.456344 107.9394 -127.935 -38.373438 -388.67332 0 206700 -388.67414 -388.67414 -0.27928024 -0.23915522 -0.09082793 -0.50785757 -388.67414 0 206800 -388.67414 -388.67414 -0.68830122 -0.91724137 -0.6717703 -0.47589199 -388.67414 0 206900 -388.67414 -388.67414 -0.33940153 -0.45057287 0.090602186 -0.65823392 -388.67414 0 207000 -388.67414 -388.67414 -0.00020542152 0.0042214765 -0.001410237 -0.0034275041 -388.67414 0 207100 -388.67414 -388.67414 -1.7633482e-05 3.4212028e-05 4.9119422e-06 -9.2024416e-05 -388.67414 0 207200 -388.67414 -388.67414 -6.4379599e-08 -5.2936941e-08 -3.2579078e-08 -1.0762278e-07 -388.67414 0 207300 -388.67414 -388.67414 1.1825424e-08 1.0249332e-08 1.2088974e-08 1.3137967e-08 -388.67414 0 207400 -388.67414 -388.67414 -9.2459053e-09 -3.8887394e-09 -1.3754615e-08 -1.0094362e-08 -388.67414 0 207436 -388.67414 -388.67414 -9.1036091e-10 -2.7457172e-09 -1.3189681e-09 1.3336025e-09 -388.67414 0 Loop time of 1.01392 on 1 procs for 872 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 = -388.66724047 -388.674141546 -388.674141546 Force two-norm initial, final = 0.675608 4.80591e-12 Force max component initial, final = 0.596826 3.31843e-12 Final line search alpha, max atom move = 1 3.31843e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83886 | 0.83886 | 0.83886 | 0.0 | 82.74 Neigh | 0.045322 | 0.045322 | 0.045322 | 0.0 | 4.47 Comm | 0.032073 | 0.032073 | 0.032073 | 0.0 | 3.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.09657 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 207436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207436 -388.63283 -388.63283 236.40269 256.80932 30.124828 422.27393 -388.63283 0 207500 -388.63898 -388.63898 23.738676 16.34964 21.64641 33.219978 -388.63898 0 207600 -388.63961 -388.63961 0.71763414 -0.076444674 1.3897647 0.83958244 -388.63961 0 207700 -388.63962 -388.63962 -0.75893738 -1.8742559 0.60400867 -1.0065649 -388.63962 0 207800 -388.63962 -388.63962 -0.0072921187 0.12304175 -0.033061048 -0.11185706 -388.63962 0 207900 -388.63962 -388.63962 -0.0025554387 -0.047187695 0.035206649 0.0043147304 -388.63962 0 208000 -388.63962 -388.63962 -0.0011996006 -0.001155919 -0.0013888385 -0.0010540443 -388.63962 0 208100 -388.63962 -388.63962 -5.4274369e-06 -4.4472334e-06 -6.653771e-06 -5.1813061e-06 -388.63962 0 208200 -388.63962 -388.63962 -2.6457749e-07 -2.8818864e-07 -2.2452268e-07 -2.8102115e-07 -388.63962 0 208300 -388.63962 -388.63962 -4.7402794e-08 -2.3025957e-08 -3.1512625e-08 -8.7669799e-08 -388.63962 0 208372 -388.63962 -388.63962 1.3170628e-09 -1.4128371e-10 -8.5416381e-09 1.263411e-08 -388.63962 0 Loop time of 0.832138 on 1 procs for 936 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 = -388.632827665 -388.639624597 -388.639624597 Force two-norm initial, final = 0.621033 1.85334e-11 Force max component initial, final = 0.510386 1.52698e-11 Final line search alpha, max atom move = 1 1.52698e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6353 | 0.6353 | 0.6353 | 0.0 | 76.35 Neigh | 0.095324 | 0.095324 | 0.095324 | 0.0 | 11.46 Comm | 0.027406 | 0.027406 | 0.027406 | 0.0 | 3.29 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.11 Other | | 0.07296 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 208372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208372 -388.61859 -388.61859 207.06809 299.2686 8.6158488 313.31981 -388.61859 0 208400 -388.62186 -388.62186 -28.388696 63.629132 8.9905036 -157.78572 -388.62186 0 208500 -388.62279 -388.62279 4.9593996 5.8077228 7.2666279 1.803848 -388.62279 0 208600 -388.62281 -388.62281 -1.5696538 -1.9515538 -1.9579918 -0.79941586 -388.62281 0 208700 -388.62281 -388.62281 1.8864763 3.5321825 2.4439035 -0.31665694 -388.62281 0 208800 -388.62281 -388.62281 -0.0059739721 -0.023060348 -0.076824882 0.081963314 -388.62281 0 208888 -388.62281 -388.62281 -0.0027377058 -0.0025986421 -0.0028994836 -0.0027149916 -388.62281 0 Loop time of 0.592534 on 1 procs for 516 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 = -388.618585772 -388.62281373 -388.62281373 Force two-norm initial, final = 0.539417 6.39547e-06 Force max component initial, final = 0.379118 3.51214e-06 Final line search alpha, max atom move = 1 3.51214e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41652 | 0.41652 | 0.41652 | 0.0 | 70.29 Neigh | 0.093978 | 0.093978 | 0.093978 | 0.0 | 15.86 Comm | 0.017546 | 0.017546 | 0.017546 | 0.0 | 2.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.08 Other | | 0.06394 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 Neighbor list builds = 228 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208888 -388.61357 -388.61357 145.78936 269.49996 -9.145483 177.01359 -388.61357 0 208900 -388.6145 -388.6145 10.945592 -36.94879 -58.583638 128.3692 -388.6145 0 209000 -388.61509 -388.61509 -1.747948 -1.5989512 0.18786925 -3.8327619 -388.61509 0 209100 -388.6151 -388.6151 0.27999224 0.073829914 -0.029468156 0.79561495 -388.6151 0 209200 -388.6151 -388.6151 -0.49089085 -0.8704806 -0.38263617 -0.21955578 -388.6151 0 209300 -388.6151 -388.6151 0.0032501199 0.0029973243 0.003370298 0.0033827374 -388.6151 0 209400 -388.6151 -388.6151 -3.6484831e-05 -4.2748788e-05 -3.6296044e-05 -3.0409661e-05 -388.6151 0 209500 -388.6151 -388.6151 -1.203188e-06 -1.3316048e-06 -1.1480051e-06 -1.1299541e-06 -388.6151 0 209600 -388.6151 -388.6151 7.4324231e-09 6.7006002e-09 6.5766503e-09 9.0200187e-09 -388.6151 0 209627 -388.6151 -388.6151 -5.2815926e-09 -4.4507438e-09 4.7639623e-10 -1.187043e-08 -388.6151 0 Loop time of 0.610891 on 1 procs for 739 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 = -388.613569516 -388.615098406 -388.615098406 Force two-norm initial, final = 0.398156 1.94967e-11 Force max component initial, final = 0.326372 1.43765e-11 Final line search alpha, max atom move = 1 1.43765e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49129 | 0.49129 | 0.49129 | 0.0 | 80.42 Neigh | 0.040314 | 0.040314 | 0.040314 | 0.0 | 6.60 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 3.32 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.05814 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 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 : 209627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209627 -388.61223 -388.61223 77.091403 164.85569 -11.809824 78.228344 -388.61223 0 209700 -388.61259 -388.61259 -0.28919611 -0.34976352 0.12447564 -0.64230046 -388.61259 0 209800 -388.6126 -388.6126 0.86922804 1.4143295 0.58446463 0.60888996 -388.6126 0 209900 -388.6126 -388.6126 0.32455323 0.33425589 0.068797394 0.57060641 -388.6126 0 210000 -388.6126 -388.6126 0.193349 0.11588119 0.29101272 0.1731531 -388.6126 0 210100 -388.6126 -388.6126 0.014941609 0.013088794 0.012459464 0.019276568 -388.6126 0 210200 -388.6126 -388.6126 0.00071839329 0.00085347172 0.0004225162 0.00087919194 -388.6126 0 210234 -388.6126 -388.6126 -7.5076153e-05 -7.5562691e-05 -5.0938259e-05 -9.872751e-05 -388.6126 0 Loop time of 0.471285 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 = -388.612226851 -388.612598368 -388.612598368 Force two-norm initial, final = 0.224844 1.68964e-07 Force max component initial, final = 0.199752 1.19632e-07 Final line search alpha, max atom move = 1 1.19632e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39852 | 0.39852 | 0.39852 | 0.0 | 84.56 Neigh | 0.009346 | 0.009346 | 0.009346 | 0.0 | 1.98 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 3.22 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.04757 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 210234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210234 -388.61323 -388.61323 -28.876369 -20.954834 -15.484314 -50.18996 -388.61323 0 210300 -388.61328 -388.61328 -2.7324239 -2.0481871 -2.4532257 -3.6958589 -388.61328 0 210400 -388.61328 -388.61328 -0.015630503 -0.072455536 -0.018852404 0.04441643 -388.61328 0 210500 -388.61328 -388.61328 0.00019068539 0.0011077476 0.0011964613 -0.0017321527 -388.61328 0 210600 -388.61328 -388.61328 2.7300947e-07 -2.9099e-06 -4.6093457e-06 8.3382741e-06 -388.61328 0 210700 -388.61328 -388.61328 -7.2904525e-09 -1.5634595e-08 -1.8020065e-09 -4.4347558e-09 -388.61328 0 210765 -388.61328 -388.61328 1.9702653e-08 1.9096452e-08 2.650857e-08 1.3502936e-08 -388.61328 0 Loop time of 0.723376 on 1 procs for 531 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 = -388.613228635 -388.613279755 -388.613279755 Force two-norm initial, final = 0.0691082 4.29182e-11 Force max component initial, final = 0.0608306 3.21247e-11 Final line search alpha, max atom move = 1 3.21247e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61402 | 0.61402 | 0.61402 | 0.0 | 84.88 Neigh | 0.011908 | 0.011908 | 0.011908 | 0.0 | 1.65 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 5.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.07 Other | | 0.05888 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 210765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210765 -388.61715 -388.61715 -121.46623 -187.77635 -18.144148 -158.47818 -388.61715 0 210800 -388.61788 -388.61788 -1.5403986 -25.777461 15.365391 5.7908746 -388.61788 0 210900 -388.6181 -388.6181 -0.46727358 -1.8248547 0.82962187 -0.40658788 -388.6181 0 211000 -388.6181 -388.6181 -0.87651685 -2.4563504 -0.28839399 0.11519384 -388.6181 0 211100 -388.61811 -388.61811 -1.063078 -0.74313469 -1.6655121 -0.78058711 -388.61811 0 211200 -388.61811 -388.61811 -0.0028898194 -0.097838689 0.10444762 -0.015278389 -388.61811 0 211300 -388.61811 -388.61811 -0.0030877586 -0.05303044 -0.018751685 0.062518849 -388.61811 0 211400 -388.61811 -388.61811 0.00034292487 -0.0013765961 0.00073848261 0.0016668881 -388.61811 0 211500 -388.61811 -388.61811 -2.3220339e-07 0.00018358117 -0.00012419031 -6.0087477e-05 -388.61811 0 211600 -388.61811 -388.61811 -2.8331762e-08 1.204593e-06 -4.7465049e-07 -8.1493779e-07 -388.61811 0 211700 -388.61811 -388.61811 2.034982e-08 -2.7843483e-08 5.4939384e-08 3.3953559e-08 -388.61811 0 211782 -388.61811 -388.61811 -3.4279187e-08 -3.0702484e-08 -3.5112813e-08 -3.7022263e-08 -388.61811 0 Loop time of 0.859406 on 1 procs for 1017 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 = -388.61714856 -388.618105869 -388.618105869 Force two-norm initial, final = 0.302691 7.22403e-11 Force max component initial, final = 0.227562 4.48655e-11 Final line search alpha, max atom move = 1 4.48655e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72341 | 0.72341 | 0.72341 | 0.0 | 84.18 Neigh | 0.030642 | 0.030642 | 0.030642 | 0.0 | 3.57 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 3.03 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.11 Other | | 0.07814 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 211782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211782 -388.62746 -388.62746 -161.15947 -253.54322 -22.079086 -207.85609 -388.62746 0 211800 -388.62869 -388.62869 4.4715575 40.844688 -35.542457 8.1124418 -388.62869 0 211900 -388.62949 -388.62949 2.9115726 4.4964113 3.7259864 0.51232017 -388.62949 0 212000 -388.62949 -388.62949 2.2225512 2.4165338 2.6448405 1.6062794 -388.62949 0 212100 -388.62949 -388.62949 0.19988863 -0.1839017 0.61626415 0.16730343 -388.62949 0 212200 -388.62949 -388.62949 -0.46892338 -0.54022909 -0.42100349 -0.44553755 -388.62949 0 212300 -388.62949 -388.62949 0.20291046 0.087563654 0.18827114 0.33289659 -388.62949 0 212400 -388.62949 -388.62949 -0.04859457 -0.088572965 -0.048414335 -0.0087964093 -388.62949 0 212500 -388.62949 -388.62949 -0.039148996 -0.0047629738 -0.10632037 -0.0063636462 -388.62949 0 212600 -388.62949 -388.62949 -7.4975012e-07 -4.726326e-05 6.9980272e-05 -2.4966262e-05 -388.62949 0 212653 -388.62949 -388.62949 -1.9564987e-06 -2.8296889e-06 -1.4173503e-06 -1.6224569e-06 -388.62949 0 Loop time of 0.689853 on 1 procs for 871 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 = -388.627461087 -388.629491628 -388.629491628 Force two-norm initial, final = 0.406387 7.28568e-09 Force max component initial, final = 0.307118 3.4261e-09 Final line search alpha, max atom move = 1 3.4261e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5684 | 0.5684 | 0.5684 | 0.0 | 82.39 Neigh | 0.027205 | 0.027205 | 0.027205 | 0.0 | 3.94 Comm | 0.023729 | 0.023729 | 0.023729 | 0.0 | 3.44 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.12 Other | | 0.06949 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 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 : 212653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212653 -388.64654 -388.64654 -171.68471 -232.33582 -34.500171 -248.21815 -388.64654 0 212700 -388.64996 -388.64996 10.267163 56.386549 -4.6714123 -20.913648 -388.64996 0 212800 -388.65037 -388.65037 0.9574767 1.6686964 0.87248969 0.33124396 -388.65037 0 212900 -388.65038 -388.65038 1.2114372 1.6788212 1.329274 0.62621628 -388.65038 0 213000 -388.65038 -388.65038 0.21691024 0.22622389 -0.26620994 0.69071677 -388.65038 0 213100 -388.65038 -388.65038 -0.0049123302 -0.015435048 -0.10269912 0.10339718 -388.65038 0 213200 -388.65038 -388.65038 -0.0012191594 -0.0012832943 -0.0011929631 -0.0011812207 -388.65038 0 213300 -388.65038 -388.65038 -2.8963671e-07 3.1302983e-07 -6.8759545e-07 -4.9434453e-07 -388.65038 0 213400 -388.65038 -388.65038 4.1052533e-07 4.3159558e-07 4.1652296e-07 3.8345746e-07 -388.65038 0 213500 -388.65038 -388.65038 2.3825524e-09 -3.1758254e-10 -2.9785464e-09 1.0443786e-08 -388.65038 0 213547 -388.65038 -388.65038 -3.7430463e-09 -1.0101918e-08 -6.4259091e-09 5.2986882e-09 -388.65038 0 Loop time of 0.705612 on 1 procs for 894 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 = -388.646536116 -388.650376501 -388.650376501 Force two-norm initial, final = 0.430072 1.64972e-11 Force max component initial, final = 0.300479 1.22204e-11 Final line search alpha, max atom move = 1 1.22204e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58762 | 0.58762 | 0.58762 | 0.0 | 83.28 Neigh | 0.024449 | 0.024449 | 0.024449 | 0.0 | 3.46 Comm | 0.024133 | 0.024133 | 0.024133 | 0.0 | 3.42 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.12 Other | | 0.06836 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 213547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213547 -388.68091 -388.68091 -189.14164 -190.45014 -53.214136 -323.76065 -388.68091 0 213600 -388.68585 -388.68585 24.500949 1.6952419 42.457369 29.350235 -388.68585 0 213700 -388.68671 -388.68671 -8.0334793 1.2267261 -19.096237 -6.2309265 -388.68671 0 213800 -388.68673 -388.68673 -0.52300859 -2.8037623 0.32581726 0.90891929 -388.68673 0 213900 -388.68673 -388.68673 3.46543 2.2490245 2.4448928 5.7023729 -388.68673 0 214000 -388.68673 -388.68673 0.00063303859 0.0018688675 0.0019675798 -0.0019373316 -388.68673 0 214100 -388.68673 -388.68673 4.1701189e-05 4.7514913e-05 2.7408872e-05 5.0179782e-05 -388.68673 0 214200 -388.68673 -388.68673 9.0787313e-06 8.7531115e-06 8.4988389e-06 9.9842435e-06 -388.68673 0 214300 -388.68673 -388.68673 1.3269472e-07 1.3770633e-07 1.3149889e-07 1.2887894e-07 -388.68673 0 214339 -388.68673 -388.68673 2.4924713e-09 6.402507e-09 3.3078736e-09 -2.2329668e-09 -388.68673 0 Loop time of 0.731736 on 1 procs for 792 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 = -388.680906613 -388.686731943 -388.686731943 Force two-norm initial, final = 0.48163 1.18106e-11 Force max component initial, final = 0.391606 7.73713e-12 Final line search alpha, max atom move = 1 7.73713e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59933 | 0.59933 | 0.59933 | 0.0 | 81.90 Neigh | 0.047241 | 0.047241 | 0.047241 | 0.0 | 6.46 Comm | 0.023966 | 0.023966 | 0.023966 | 0.0 | 3.28 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.10 Other | | 0.06033 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 214339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214339 -388.73672 -388.73672 -250.9702 -182.08121 -67.176741 -503.65264 -388.73672 0 214400 -388.74451 -388.74451 3.8974319 27.102848 9.7464663 -25.157018 -388.74451 0 214500 -388.74506 -388.74506 -3.4351958 -6.7249111 -11.483694 7.9030182 -388.74506 0 214600 -388.7451 -388.7451 6.8027228 2.7542538 4.3442242 13.30969 -388.7451 0 214700 -388.74511 -388.74511 -0.85989747 0.34245414 0.43236706 -3.3545136 -388.74511 0 214800 -388.74511 -388.74511 -0.97280228 -0.63931166 -1.3108942 -0.96820094 -388.74511 0 214900 -388.74511 -388.74511 -0.3437266 -0.21415 -0.47402922 -0.34300057 -388.74511 0 215000 -388.74511 -388.74511 -0.60685803 -1.1252096 -0.13451508 -0.56084937 -388.74511 0 215100 -388.74511 -388.74511 0.052959611 0.46963617 -0.033928282 -0.27682906 -388.74511 0 215200 -388.74511 -388.74511 0.012147492 0.014806767 -0.003817142 0.025452853 -388.74511 0 215287 -388.74511 -388.74511 -0.023635896 -0.022403031 -0.0187317 -0.029772959 -388.74511 0 Loop time of 1.28693 on 1 procs for 948 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 = -388.736723047 -388.745113285 -388.745113285 Force two-norm initial, final = 0.677561 5.47952e-05 Force max component initial, final = 0.608614 3.59798e-05 Final line search alpha, max atom move = 1 3.59798e-05 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8458 | 0.8458 | 0.8458 | 0.0 | 65.72 Neigh | 0.27136 | 0.27136 | 0.27136 | 0.0 | 21.09 Comm | 0.061335 | 0.061335 | 0.061335 | 0.0 | 4.77 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0095258 | 0.0095258 | 0.0095258 | 0.0 | 0.74 Other | | 0.09874 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 374 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215287 -388.81946 -388.81946 -263.78996 -93.713608 -45.809454 -651.84683 -388.81946 0 215300 -388.82466 -388.82466 29.462612 42.05639 123.94811 -77.616666 -388.82466 0 215400 -388.82825 -388.82825 27.673146 25.917568 26.962558 30.139311 -388.82825 0 215500 -388.82832 -388.82832 0.12438548 0.13216691 -0.070838559 0.31182809 -388.82832 0 215600 -388.82832 -388.82832 0.092908069 0.33852328 0.069803437 -0.12960251 -388.82832 0 215700 -388.82832 -388.82832 0.016662143 0.023439848 -0.0047518499 0.03129843 -388.82832 0 215800 -388.82832 -388.82832 0.18608724 0.16296949 0.23234535 0.16294686 -388.82832 0 215900 -388.82832 -388.82832 0.0093375628 0.023919306 -0.0050812456 0.0091746279 -388.82832 0 215969 -388.82832 -388.82832 -0.0063485607 -0.0085283805 -0.0017751515 -0.0087421501 -388.82832 0 Loop time of 0.623518 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.819463503 -388.828319564 -388.828319564 Force two-norm initial, final = 0.826343 1.65892e-05 Force max component initial, final = 0.786882 1.05555e-05 Final line search alpha, max atom move = 1 1.05555e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47682 | 0.47682 | 0.47682 | 0.0 | 76.47 Neigh | 0.064591 | 0.064591 | 0.064591 | 0.0 | 10.36 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 3.66 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.05836 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 215969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215969 -388.92195 -388.92195 -234.96256 -14.979459 -12.210164 -677.69806 -388.92195 0 216000 -388.92873 -388.92873 68.391526 30.481796 66.900572 107.79221 -388.92873 0 216100 -388.92968 -388.92968 -23.493382 -27.302052 -18.214597 -24.963497 -388.92968 0 216200 -388.9297 -388.9297 -0.33815018 1.8772455 0.66686918 -3.5585652 -388.9297 0 216300 -388.9297 -388.9297 0.48553872 0.14318239 1.2602093 0.053224436 -388.9297 0 216400 -388.9297 -388.9297 -0.01476211 -0.019783868 -0.016132819 -0.0083696418 -388.9297 0 216500 -388.9297 -388.9297 0.00069514578 -3.2169226e-05 0.00028416521 0.0018334414 -388.9297 0 216600 -388.9297 -388.9297 -1.5704245e-05 0.00011004695 9.9659933e-05 -0.00025681962 -388.9297 0 216700 -388.9297 -388.9297 2.3232611e-05 2.8202299e-05 2.8014964e-05 1.3480571e-05 -388.9297 0 216784 -388.9297 -388.9297 -1.9707082e-07 -9.4427084e-08 -3.9498094e-07 -1.0180445e-07 -388.9297 0 Loop time of 1.12905 on 1 procs for 815 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 = -388.921949855 -388.929697363 -388.929697363 Force two-norm initial, final = 0.850288 5.08199e-10 Force max component initial, final = 0.817413 4.76096e-10 Final line search alpha, max atom move = 1 4.76096e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86065 | 0.86065 | 0.86065 | 0.0 | 76.23 Neigh | 0.090977 | 0.090977 | 0.090977 | 0.0 | 8.06 Comm | 0.034814 | 0.034814 | 0.034814 | 0.0 | 3.08 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.07 Other | | 0.1417 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 168 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 : 216784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216784 -389.03436 -389.03436 -220.83266 2.1439397 -4.8907769 -659.75115 -389.03436 0 216800 -389.04039 -389.04039 -75.876097 -221.33699 44.443573 -50.734878 -389.04039 0 216900 -389.04138 -389.04138 1.6515486 0.59435919 0.67854933 3.6817373 -389.04138 0 217000 -389.04139 -389.04139 0.50644601 0.99481905 -0.050393899 0.57491287 -389.04139 0 217100 -389.04139 -389.04139 0.58552558 0.4820863 0.68087402 0.59361642 -389.04139 0 217200 -389.04139 -389.04139 -0.017583981 -0.010729856 -0.11217121 0.070149126 -389.04139 0 217300 -389.04139 -389.04139 0.00023606228 -0.0041797305 0.00480609 8.182743e-05 -389.04139 0 217400 -389.04139 -389.04139 0.00025574346 0.00065782078 6.9941033e-05 3.946858e-05 -389.04139 0 217500 -389.04139 -389.04139 1.8246156e-06 -7.3107651e-06 1.2789897e-05 -5.2848027e-09 -389.04139 0 217600 -389.04139 -389.04139 1.5715924e-09 -1.1784335e-10 2.771523e-09 2.0610976e-09 -389.04139 0 217622 -389.04139 -389.04139 3.9674131e-08 6.5558505e-08 3.9196233e-08 1.4267654e-08 -389.04139 0 Loop time of 0.789019 on 1 procs for 838 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 = -389.034358791 -389.041389137 -389.041389137 Force two-norm initial, final = 0.832322 9.37005e-11 Force max component initial, final = 0.795296 7.89704e-11 Final line search alpha, max atom move = 1 7.89704e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64335 | 0.64335 | 0.64335 | 0.0 | 81.54 Neigh | 0.033431 | 0.033431 | 0.033431 | 0.0 | 4.24 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 2.71 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.08992 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 217622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217622 -389.14982 -389.14982 -212.9631 0.61271998 -14.559599 -624.94241 -389.14982 0 217700 -389.15605 -389.15605 -15.370418 1.0544076 4.3753657 -51.541028 -389.15605 0 217800 -389.15611 -389.15611 1.0077279 0.82592924 1.7289252 0.46832926 -389.15611 0 217900 -389.15611 -389.15611 2.4530887 2.6618752 0.55913247 4.1382586 -389.15611 0 218000 -389.15611 -389.15611 0.07451304 -0.55863402 1.8157545 -1.0335813 -389.15611 0 218100 -389.15611 -389.15611 -0.012708619 -0.014309903 -0.012015097 -0.011800856 -389.15611 0 218200 -389.15611 -389.15611 -7.7662025e-05 -0.00040079474 -0.00016849288 0.00033630154 -389.15611 0 218300 -389.15611 -389.15611 8.6665989e-06 7.955614e-06 9.7840765e-06 8.2601061e-06 -389.15611 0 218400 -389.15611 -389.15611 -2.3248407e-09 -2.6285145e-07 1.2319282e-07 1.3268411e-07 -389.15611 0 218500 -389.15611 -389.15611 -7.8009609e-10 -1.0516945e-09 -8.3336471e-10 -4.5522906e-10 -389.15611 0 Loop time of 0.797022 on 1 procs for 878 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 = -389.149816364 -389.156112132 -389.156112132 Force two-norm initial, final = 0.793559 6.22814e-12 Force max component initial, final = 0.752999 1.68066e-12 Final line search alpha, max atom move = 1 1.68066e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 82.50 Neigh | 0.046608 | 0.046608 | 0.046608 | 0.0 | 5.85 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 2.99 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.11 Other | | 0.068 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 112 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 : 218500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218500 -389.25966 -389.25966 -212.94535 -30.391158 -27.760692 -580.68419 -389.25966 0 218600 -389.26515 -389.26515 -1.0414493 -0.44052838 -1.9528693 -0.73095031 -389.26515 0 218700 -389.26516 -389.26516 0.0078207057 -0.0053149867 0.0079418093 0.020835295 -389.26516 0 218800 -389.26516 -389.26516 -0.052295124 -0.017461936 -0.075660413 -0.063763024 -389.26516 0 218900 -389.26516 -389.26516 -9.2260387e-08 6.5324832e-06 9.6879674e-06 -1.6497232e-05 -389.26516 0 218910 -389.26516 -389.26516 -1.321934e-07 7.4100649e-05 -6.2085427e-05 -1.2411801e-05 -389.26516 0 Loop time of 0.321522 on 1 procs for 410 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 = -389.25966337 -389.265157682 -389.265157682 Force two-norm initial, final = 0.740544 1.21192e-07 Force max component initial, final = 0.699427 8.92016e-08 Final line search alpha, max atom move = 1 8.92016e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25415 | 0.25415 | 0.25415 | 0.0 | 79.05 Neigh | 0.026697 | 0.026697 | 0.026697 | 0.0 | 8.30 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 3.40 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.11 Other | | 0.02931 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 218910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218910 -389.35753 -389.35753 -241.54406 -119.90384 -41.839724 -562.88863 -389.35753 0 219000 -389.3626 -389.3626 0.5727076 -2.6357446 4.6362223 -0.28235492 -389.3626 0 219100 -389.36263 -389.36263 0.63930801 -1.5504262 1.6181249 1.8502253 -389.36263 0 219200 -389.36263 -389.36263 1.3779327 1.3237227 0.58558363 2.2244918 -389.36263 0 219300 -389.36263 -389.36263 0.63740027 0.057723142 1.0970238 0.75745389 -389.36263 0 219400 -389.36263 -389.36263 0.01101574 0.024480348 -0.024551326 0.033118198 -389.36263 0 219500 -389.36263 -389.36263 -0.00030420018 -9.1516772e-05 -0.00096676438 0.00014568062 -389.36263 0 219600 -389.36263 -389.36263 -0.00044224276 -0.000503842 -0.00039697739 -0.0004259089 -389.36263 0 219700 -389.36263 -389.36263 8.8075892e-08 -5.0895734e-06 -1.0757274e-05 1.6111075e-05 -389.36263 0 219800 -389.36263 -389.36263 2.1697248e-10 3.205752e-09 -5.1469503e-09 2.5921158e-09 -389.36263 0 219845 -389.36263 -389.36263 2.2632654e-09 -3.5038595e-09 2.3532366e-09 7.9404191e-09 -389.36263 0 Loop time of 0.778158 on 1 procs for 935 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 = -389.357533914 -389.362631746 -389.362631746 Force two-norm initial, final = 0.73065 1.12076e-11 Force max component initial, final = 0.677776 9.5633e-12 Final line search alpha, max atom move = 1 9.5633e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65001 | 0.65001 | 0.65001 | 0.0 | 83.53 Neigh | 0.032837 | 0.032837 | 0.032837 | 0.0 | 4.22 Comm | 0.024214 | 0.024214 | 0.024214 | 0.0 | 3.11 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.11 Other | | 0.07009 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 219845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219845 -389.43981 -389.43981 -228.06888 -161.89506 -28.407786 -493.90379 -389.43981 0 219900 -389.44367 -389.44367 -8.0001918 -35.516155 -3.3474121 14.862992 -389.44367 0 220000 -389.44374 -389.44374 0.24848556 0.18455963 0.19214102 0.36875604 -389.44374 0 220100 -389.44374 -389.44374 -0.0033675862 -0.071427493 0.091764472 -0.030439737 -389.44374 0 220200 -389.44374 -389.44374 0.0028901095 0.0029024306 0.0029001445 0.0028677532 -389.44374 0 220300 -389.44374 -389.44374 -2.5369968e-07 -3.2500184e-07 -3.5526081e-07 -8.0836383e-08 -389.44374 0 220400 -389.44374 -389.44374 -1.4675524e-08 -1.6920481e-08 -1.3055079e-08 -1.4051011e-08 -389.44374 0 220430 -389.44374 -389.44374 -6.4342344e-09 -6.5056389e-09 -1.3964397e-08 1.1673331e-09 -389.44374 0 Loop time of 0.467827 on 1 procs for 585 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 = -389.43980864 -389.443737053 -389.443737053 Force two-norm initial, final = 0.656915 1.98023e-11 Force max component initial, final = 0.594502 1.68015e-11 Final line search alpha, max atom move = 1 1.68015e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37319 | 0.37319 | 0.37319 | 0.0 | 79.77 Neigh | 0.035189 | 0.035189 | 0.035189 | 0.0 | 7.52 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.33 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.12 Other | | 0.0432 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 220430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220430 -389.50078 -389.50078 -158.03326 -169.66015 15.624983 -320.06461 -389.50078 0 220500 -389.50268 -389.50268 -1.8135125 -1.1712171 -5.0334011 0.76408051 -389.50268 0 220600 -389.50269 -389.50269 2.2120599 -1.6913241 5.6450952 2.6824086 -389.50269 0 220700 -389.5027 -389.5027 -2.560055 -3.4792807 -2.1640465 -2.0368378 -389.5027 0 220800 -389.5027 -389.5027 0.069210778 0.06208746 0.078820579 0.066724295 -389.5027 0 220900 -389.5027 -389.5027 -0.0007006111 0.00073864843 -0.0065958918 0.00375541 -389.5027 0 221000 -389.5027 -389.5027 -0.00018133188 -0.0017276636 0.0013220207 -0.00013835272 -389.5027 0 221100 -389.5027 -389.5027 -4.3908894e-06 -2.4422858e-06 -4.0376293e-06 -6.692753e-06 -389.5027 0 221200 -389.5027 -389.5027 -5.9179967e-09 1.1286831e-08 4.1404968e-09 -3.3181318e-08 -389.5027 0 221300 -389.5027 -389.5027 -9.8614566e-10 1.8651253e-08 -3.486687e-09 -1.8123003e-08 -389.5027 0 221336 -389.5027 -389.5027 -2.6424238e-09 -3.198215e-09 -3.2015467e-09 -1.5275097e-09 -389.5027 0 Loop time of 0.972655 on 1 procs for 906 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 = -389.50078306 -389.502696967 -389.502696967 Force two-norm initial, final = 0.458879 6.61573e-12 Force max component initial, final = 0.385133 3.85101e-12 Final line search alpha, max atom move = 1 3.85101e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79669 | 0.79669 | 0.79669 | 0.0 | 81.91 Neigh | 0.031157 | 0.031157 | 0.031157 | 0.0 | 3.20 Comm | 0.05479 | 0.05479 | 0.05479 | 0.0 | 5.63 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.09 Other | | 0.08893 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 221336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221336 -389.53594 -389.53594 -66.413017 -144.11458 59.636634 -114.7611 -389.53594 0 221400 -389.53638 -389.53638 4.6435998 -2.9617452 12.778831 4.1137138 -389.53638 0 221500 -389.53639 -389.53639 1.1793418 0.91293427 1.4550256 1.1700654 -389.53639 0 221600 -389.53639 -389.53639 0.36400585 0.52079411 0.26381775 0.30740568 -389.53639 0 221700 -389.53639 -389.53639 -0.058615345 -0.075048389 -0.10139435 0.00059670268 -389.53639 0 221800 -389.53639 -389.53639 -0.0019307081 -0.002224922 0.00028023178 -0.0038474341 -389.53639 0 221900 -389.53639 -389.53639 -0.0002650327 -0.00048044615 -0.00021796882 -9.668314e-05 -389.53639 0 222000 -389.53639 -389.53639 -3.457542e-07 -5.2235605e-06 1.1454774e-06 3.0408205e-06 -389.53639 0 222100 -389.53639 -389.53639 8.3248314e-09 3.5865533e-08 -2.7738636e-08 1.6847597e-08 -389.53639 0 222200 -389.53639 -389.53639 3.1748903e-09 -1.1441432e-08 1.0563341e-08 1.0402762e-08 -389.53639 0 222269 -389.53639 -389.53639 1.1375244e-08 7.9889203e-09 1.1799872e-08 1.433694e-08 -389.53639 0 Loop time of 0.776878 on 1 procs for 933 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 = -389.535940506 -389.536386036 -389.536386036 Force two-norm initial, final = 0.24356 2.47737e-11 Force max component initial, final = 0.173376 1.72481e-11 Final line search alpha, max atom move = 1 1.72481e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66332 | 0.66332 | 0.66332 | 0.0 | 85.38 Neigh | 0.0076101 | 0.0076101 | 0.0076101 | 0.0 | 0.98 Comm | 0.024355 | 0.024355 | 0.024355 | 0.0 | 3.13 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.13 Other | | 0.08038 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 222269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222269 -389.54652 -389.54652 38.438207 -69.774785 94.645516 90.44389 -389.54652 0 222300 -389.54657 -389.54657 -0.73769813 -0.19016037 -1.7564125 -0.26652155 -389.54657 0 222400 -389.54658 -389.54658 -0.49123811 -0.46484519 -0.5295335 -0.47933564 -389.54658 0 222500 -389.54658 -389.54658 -0.003022185 -0.00033823627 -0.0098802101 0.0011518913 -389.54658 0 222600 -389.54658 -389.54658 -1.6826963e-05 0.00012743641 -0.00016587783 -1.2039464e-05 -389.54658 0 222700 -389.54658 -389.54658 -1.1048702e-09 1.9455851e-07 -3.1140567e-07 1.1353255e-07 -389.54658 0 222800 -389.54658 -389.54658 -3.1291739e-09 -4.350654e-09 1.3987234e-09 -6.4355911e-09 -389.54658 0 222845 -389.54658 -389.54658 2.7707752e-09 3.542848e-09 -1.0884966e-09 5.8579741e-09 -389.54658 0 Loop time of 0.702535 on 1 procs for 576 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 = -389.546518873 -389.546576009 -389.546576009 Force two-norm initial, final = 0.178854 8.48112e-12 Force max component initial, final = 0.113852 7.0464e-12 Final line search alpha, max atom move = 1 7.0464e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.619 | 0.619 | 0.619 | 0.0 | 88.11 Neigh | 0.0072224 | 0.0072224 | 0.0072224 | 0.0 | 1.03 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 2.11 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.09 Other | | 0.06076 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 222845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222845 -389.53553 -389.53553 98.200969 -17.465553 114.41254 197.65592 -389.53553 0 222900 -389.53592 -389.53592 0.97762762 14.415876 -1.2255583 -10.257435 -389.53592 0 223000 -389.53593 -389.53593 0.23268213 -0.73996206 -0.085960966 1.5239694 -389.53593 0 223100 -389.53593 -389.53593 0.71449552 0.86174344 0.013266915 1.2684762 -389.53593 0 223200 -389.53593 -389.53593 -0.04111696 -0.037524263 -0.00032500028 -0.085501618 -389.53593 0 223300 -389.53593 -389.53593 0.00016948851 -0.0062382232 0.002998483 0.0037482058 -389.53593 0 223400 -389.53593 -389.53593 6.4198448e-06 0.00013696448 -4.364115e-05 -7.4063798e-05 -389.53593 0 223500 -389.53593 -389.53593 -3.2454004e-05 -3.0379519e-05 -3.5415515e-05 -3.1566979e-05 -389.53593 0 223600 -389.53593 -389.53593 -2.5472936e-07 3.051981e-07 -8.6358245e-07 -2.0580372e-07 -389.53593 0 223687 -389.53593 -389.53593 -5.2234956e-09 -8.1829822e-09 -7.9857534e-09 4.9824866e-10 -389.53593 0 Loop time of 0.800126 on 1 procs for 842 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 = -389.53552777 -389.535931564 -389.535931564 Force two-norm initial, final = 0.282346 1.50587e-11 Force max component initial, final = 0.237777 9.84648e-12 Final line search alpha, max atom move = 1 9.84648e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67139 | 0.67139 | 0.67139 | 0.0 | 83.91 Neigh | 0.021061 | 0.021061 | 0.021061 | 0.0 | 2.63 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 2.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.11 Other | | 0.08374 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 223687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223687 -389.49881 -389.49881 61.250332 12.577005 32.901549 138.27244 -389.49881 0 223700 -389.49926 -389.49926 -8.73184 -0.46531779 -9.402768 -16.327434 -389.49926 0 223800 -389.49929 -389.49929 -0.055556904 -0.40166206 0.26519656 -0.030205213 -389.49929 0 223900 -389.49929 -389.49929 0.31792538 0.54975548 -0.018907664 0.42292834 -389.49929 0 224000 -389.49929 -389.49929 0.00039474926 -0.010815662 0.061879766 -0.049879857 -389.49929 0 224100 -389.49929 -389.49929 -0.013718918 -0.016364863 -0.01073918 -0.014052712 -389.49929 0 224200 -389.49929 -389.49929 -5.8861372e-06 -5.5351498e-06 -6.6885858e-06 -5.4346761e-06 -389.49929 0 224300 -389.49929 -389.49929 1.8138123e-08 -1.7078788e-08 8.8846521e-08 -1.7353364e-08 -389.49929 0 224400 -389.49929 -389.49929 -1.3053814e-08 -1.3468734e-08 -1.2908292e-08 -1.2784416e-08 -389.49929 0 224408 -389.49929 -389.49929 -4.8883213e-09 1.5972964e-09 -1.5117061e-08 -1.1451994e-09 -389.49929 0 Loop time of 0.743484 on 1 procs for 721 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498809068 -389.499289243 -389.499289243 Force two-norm initial, final = 0.190348 2.62174e-11 Force max component initial, final = 0.166359 1.8189e-11 Final line search alpha, max atom move = 1 1.8189e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56849 | 0.56849 | 0.56849 | 0.0 | 76.46 Neigh | 0.045759 | 0.045759 | 0.045759 | 0.0 | 6.15 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 2.70 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.11 Other | | 0.1082 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 224408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224408 -389.46388 -389.46388 138.94028 16.3748 112.71115 287.73489 -389.46388 0 224500 -389.46496 -389.46496 0.94470182 0.98624244 0.82271247 1.0251505 -389.46496 0 224600 -389.46496 -389.46496 -0.0010897536 -0.0030513206 -0.0073589348 0.0071409945 -389.46496 0 224700 -389.46496 -389.46496 -0.0031597505 -0.0033017764 -0.0030367105 -0.0031407646 -389.46496 0 224800 -389.46496 -389.46496 -1.1074562e-06 -3.2403728e-06 -4.8859429e-06 4.8039471e-06 -389.46496 0 224900 -389.46496 -389.46496 6.1583352e-09 -4.2920624e-08 1.6250824e-07 -1.0111261e-07 -389.46496 0 225000 -389.46496 -389.46496 -3.7703937e-08 -3.1677944e-08 -4.047462e-08 -4.0959247e-08 -389.46496 0 225084 -389.46496 -389.46496 -1.30018e-09 -9.1581957e-10 1.8202625e-10 -3.1667467e-09 -389.46496 0 Loop time of 0.836217 on 1 procs for 676 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 = -389.463880103 -389.464960946 -389.464960946 Force two-norm initial, final = 0.389715 4.00929e-12 Force max component initial, final = 0.346203 3.80998e-12 Final line search alpha, max atom move = 1 3.80998e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66282 | 0.66282 | 0.66282 | 0.0 | 79.26 Neigh | 0.032947 | 0.032947 | 0.032947 | 0.0 | 3.94 Comm | 0.045513 | 0.045513 | 0.045513 | 0.0 | 5.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Other | | 0.09415 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 225084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225084 -389.41742 -389.41742 103.63847 -31.687094 95.625981 246.97654 -389.41742 0 225100 -389.41841 -389.41841 -2.5220887 3.2679089 -8.2818803 -2.5522948 -389.41841 0 225200 -389.41848 -389.41848 0.017541848 0.094632701 -0.21953817 0.17753101 -389.41848 0 225300 -389.41848 -389.41848 0.011506654 0.029436801 0.0074713233 -0.0023881614 -389.41848 0 225400 -389.41848 -389.41848 1.8196291e-05 -3.5738892e-05 0.00027283581 -0.00018250804 -389.41848 0 225500 -389.41848 -389.41848 3.655589e-08 -9.4618804e-08 8.6229429e-08 1.1805704e-07 -389.41848 0 225600 -389.41848 -389.41848 -4.2576524e-08 7.2029731e-09 -8.8498834e-08 -4.6433711e-08 -389.41848 0 225700 -389.41848 -389.41848 -2.2334267e-09 -1.1988447e-10 -6.1857886e-09 -3.9460703e-10 -389.41848 0 225722 -389.41848 -389.41848 -3.1431196e-09 -6.8775527e-09 -1.660074e-10 -2.3857986e-09 -389.41848 0 Loop time of 0.498108 on 1 procs for 638 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 = -389.417417005 -389.418477767 -389.418477767 Force two-norm initial, final = 0.34288 1.10556e-11 Force max component initial, final = 0.297207 8.2782e-12 Final line search alpha, max atom move = 1 8.2782e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.418 | 0.418 | 0.418 | 0.0 | 83.92 Neigh | 0.013329 | 0.013329 | 0.013329 | 0.0 | 2.68 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 3.23 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.12 Other | | 0.04991 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 225722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225722 -389.36488 -389.36488 80.587156 -45.929859 64.739102 222.95222 -389.36488 0 225800 -389.36583 -389.36583 -2.8208812 -3.4598598 -1.7906949 -3.2120888 -389.36583 0 225900 -389.36583 -389.36583 -2.2116468 -3.1392144 -1.9581416 -1.5375845 -389.36583 0 226000 -389.36584 -389.36584 -0.018068261 0.0039751765 0.080031627 -0.13821159 -389.36584 0 226100 -389.36584 -389.36584 0.0028084887 0.012534444 -0.011383222 0.007274244 -389.36584 0 226145 -389.36584 -389.36584 0.0027720525 0.0026903899 0.0024816382 0.0031441293 -389.36584 0 Loop time of 0.602817 on 1 procs for 423 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364883117 -389.365835755 -389.365835755 Force two-norm initial, final = 0.307103 5.91817e-06 Force max component initial, final = 0.268325 3.78361e-06 Final line search alpha, max atom move = 1 3.78361e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49615 | 0.49615 | 0.49615 | 0.0 | 82.31 Neigh | 0.016088 | 0.016088 | 0.016088 | 0.0 | 2.67 Comm | 0.023526 | 0.023526 | 0.023526 | 0.0 | 3.90 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.07 Other | | 0.06654 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 226145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226145 -389.31302 -389.31302 132.55057 57.358484 48.81199 291.48122 -389.31302 0 226200 -389.31414 -389.31414 -0.47643551 -3.2581302 0.13858288 1.6902408 -389.31414 0 226300 -389.31417 -389.31417 0.89811399 -0.16857044 2.8552343 0.0076781603 -389.31417 0 226400 -389.31417 -389.31417 0.81722113 0.97217703 0.54414163 0.93534474 -389.31417 0 226500 -389.31417 -389.31417 -0.14179919 -0.51787975 -0.16498529 0.25746747 -389.31417 0 226600 -389.31418 -389.31418 -0.011794228 -0.032650392 -0.0065771998 0.0038449083 -389.31418 0 226698 -389.31418 -389.31418 -1.0838546e-05 -5.0786037e-05 -5.2622051e-05 7.089245e-05 -389.31418 0 Loop time of 0.45936 on 1 procs for 553 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 = -389.313018663 -389.314175707 -389.314175707 Force two-norm initial, final = 0.380547 5.66715e-07 Force max component initial, final = 0.350831 1.53004e-07 Final line search alpha, max atom move = 1 1.53004e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38011 | 0.38011 | 0.38011 | 0.0 | 82.75 Neigh | 0.02011 | 0.02011 | 0.02011 | 0.0 | 4.38 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.22 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.11 Other | | 0.04372 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226698 -389.26869 -389.26869 171.1653 139.86177 42.802002 330.83212 -389.26869 0 226700 -389.26877 -389.26877 -3.5348677 7.364503 21.04787 -39.016976 -389.26877 0 226800 -389.26974 -389.26974 1.9671912 -4.0799291 -2.7071621 12.688665 -389.26974 0 226900 -389.26974 -389.26974 -0.70822684 -0.9222835 -0.29220125 -0.91019579 -389.26974 0 227000 -389.26974 -389.26974 -0.38089666 -0.28174829 0.26368051 -1.1246222 -389.26974 0 227100 -389.26974 -389.26974 0.097520199 0.078551053 0.12615177 0.087857775 -389.26974 0 227200 -389.26974 -389.26974 -0.0018564261 -0.0083918411 0.0022725297 0.00055003314 -389.26974 0 227300 -389.26974 -389.26974 3.3405117e-06 4.9824739e-06 -8.5440008e-05 9.0479069e-05 -389.26974 0 227400 -389.26974 -389.26974 -2.9041475e-06 5.7412769e-07 -3.6825955e-06 -5.6039747e-06 -389.26974 0 227438 -389.26974 -389.26974 -7.1236277e-08 -3.5875276e-07 -3.2324444e-07 4.6828837e-07 -389.26974 0 Loop time of 0.730418 on 1 procs for 740 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 = -389.268691817 -389.269739959 -389.269739959 Force two-norm initial, final = 0.446129 1.30395e-09 Force max component initial, final = 0.39826 5.63704e-10 Final line search alpha, max atom move = 1 5.63704e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58574 | 0.58574 | 0.58574 | 0.0 | 80.19 Neigh | 0.067716 | 0.067716 | 0.067716 | 0.0 | 9.27 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.70 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.05632 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 227438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227438 -389.23448 -389.23448 198.23806 198.16324 39.831919 356.71903 -389.23448 0 227500 -389.23533 -389.23533 -7.6214329 2.7918043 -3.3999587 -22.256144 -389.23533 0 227600 -389.23537 -389.23537 -1.8492459 -3.9060394 -2.4595272 0.81782878 -389.23537 0 227700 -389.23538 -389.23538 -0.32014296 -0.39548984 -0.0036155777 -0.56132346 -389.23538 0 227800 -389.23538 -389.23538 -0.079563752 0.12133942 -0.17008916 -0.18994151 -389.23538 0 227900 -389.23538 -389.23538 -0.21203472 -0.21344326 -0.1848275 -0.23783341 -389.23538 0 228000 -389.23538 -389.23538 -0.012410675 -0.018137883 -0.012079752 -0.0070143897 -389.23538 0 228100 -389.23538 -389.23538 -0.00077388785 0.00031545624 -0.00098913557 -0.0016479842 -389.23538 0 228200 -389.23538 -389.23538 -1.5338804e-05 -1.4727616e-05 -1.5186793e-05 -1.6102001e-05 -389.23538 0 228300 -389.23538 -389.23538 5.9252685e-09 -1.5392223e-08 1.9300626e-08 1.3867403e-08 -389.23538 0 228400 -389.23538 -389.23538 1.4004559e-09 1.7412873e-09 1.9618009e-09 4.9827938e-10 -389.23538 0 228498 -389.23538 -389.23538 6.478763e-11 3.7724916e-10 1.8557611e-10 -3.6846238e-10 -389.23538 0 Loop time of 0.889311 on 1 procs for 1060 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 = -389.234476636 -389.235377837 -389.235377837 Force two-norm initial, final = 0.499636 1.07941e-12 Force max component initial, final = 0.429519 4.54273e-13 Final line search alpha, max atom move = 1 4.54273e-13 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71547 | 0.71547 | 0.71547 | 0.0 | 80.45 Neigh | 0.041441 | 0.041441 | 0.041441 | 0.0 | 4.66 Comm | 0.036339 | 0.036339 | 0.036339 | 0.0 | 4.09 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.12 Other | | 0.09479 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 228498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228498 -389.20987 -389.20987 209.1277 210.3216 35.066767 381.99473 -389.20987 0 228500 -389.20997 -389.20997 -7.3890158 -2.4755663 1.9000456 -21.591527 -389.20997 0 228600 -389.21073 -389.21073 -0.77968763 -0.57468119 -1.3932 -0.37118175 -389.21073 0 228700 -389.21073 -389.21073 -0.40910176 -0.18806737 -0.10073016 -0.93850775 -389.21073 0 228800 -389.21073 -389.21073 -0.041632699 0.031889681 -0.00045259195 -0.15633519 -389.21073 0 228900 -389.21073 -389.21073 -0.0012396168 9.7254018e-05 -0.0035954269 -0.00022067744 -389.21073 0 229000 -389.21073 -389.21073 0.00010325542 0.00010334698 0.00010697862 9.9440664e-05 -389.21073 0 229100 -389.21073 -389.21073 1.3747245e-07 -8.5108677e-06 2.0702079e-05 -1.1778794e-05 -389.21073 0 229200 -389.21073 -389.21073 -1.0736557e-08 -1.374699e-08 -1.5723583e-08 -2.7390988e-09 -389.21073 0 229300 -389.21073 -389.21073 5.1117123e-09 5.3270606e-09 2.8195393e-09 7.1885368e-09 -389.21073 0 229307 -389.21073 -389.21073 -6.8625337e-09 -2.3310483e-09 -1.3835786e-08 -4.420767e-09 -389.21073 0 Loop time of 0.699852 on 1 procs for 809 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 = -389.209867985 -389.210728967 -389.210728967 Force two-norm initial, final = 0.530915 1.85987e-11 Force max component initial, final = 0.460069 1.66717e-11 Final line search alpha, max atom move = 1 1.66717e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56058 | 0.56058 | 0.56058 | 0.0 | 80.10 Neigh | 0.052733 | 0.052733 | 0.052733 | 0.0 | 7.53 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 3.00 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.11 Other | | 0.06461 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 61 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 : 229307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229307 -389.19361 -389.19361 177.95242 123.46614 30.195621 380.19551 -389.19361 0 229400 -389.19434 -389.19434 4.1464432 5.2511978 5.6656552 1.5224766 -389.19434 0 229500 -389.19435 -389.19435 0.31665627 0.33430796 0.41784533 0.19781551 -389.19435 0 229600 -389.19435 -389.19435 0.018835637 0.01344083 -0.0025038777 0.045569959 -389.19435 0 229700 -389.19435 -389.19435 -0.00055050621 -0.062612429 -0.021500265 0.082461175 -389.19435 0 229800 -389.19435 -389.19435 -0.00020589112 -0.0001628374 -0.00032167041 -0.00013316557 -389.19435 0 229834 -389.19435 -389.19435 -9.0818918e-06 -2.7269233e-05 -1.5379657e-05 1.5403214e-05 -389.19435 0 Loop time of 0.446643 on 1 procs for 527 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 = -389.193607507 -389.194346754 -389.194346754 Force two-norm initial, final = 0.4856 1.14988e-07 Force max component initial, final = 0.458022 3.28571e-08 Final line search alpha, max atom move = 1 3.28571e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35799 | 0.35799 | 0.35799 | 0.0 | 80.15 Neigh | 0.028428 | 0.028428 | 0.028428 | 0.0 | 6.36 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 3.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.12 Other | | 0.0443 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 229834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229834 -389.1848 -389.1848 133.84333 8.8940143 23.657688 368.9783 -389.1848 0 229900 -389.18545 -389.18545 -34.095153 -13.259981 -51.886843 -37.138636 -389.18545 0 230000 -389.18546 -389.18546 0.10835149 0.11270092 -0.28707746 0.49943101 -389.18546 0 230100 -389.18546 -389.18546 0.053493667 0.12813278 -0.10699903 0.13934725 -389.18546 0 230200 -389.18546 -389.18546 -0.0070981604 -0.027310022 -0.032451591 0.038467132 -389.18546 0 230300 -389.18546 -389.18546 -0.0038899541 -0.0036299554 -0.0039332867 -0.0041066201 -389.18546 0 230369 -389.18546 -389.18546 0.00010536126 0.0001486262 0.0001609236 6.5339785e-06 -389.18546 0 Loop time of 0.608201 on 1 procs for 535 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 = -389.184798979 -389.185458213 -389.185458213 Force two-norm initial, final = 0.447644 6.70857e-07 Force max component initial, final = 0.444608 1.93968e-07 Final line search alpha, max atom move = 1 1.93968e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4848 | 0.4848 | 0.4848 | 0.0 | 79.71 Neigh | 0.018056 | 0.018056 | 0.018056 | 0.0 | 2.97 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 4.38 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.07805 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 230369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230369 -389.18416 -389.18416 97.987971 -66.138082 25.02229 335.07971 -389.18416 0 230400 -389.18461 -389.18461 4.3481003 -8.3960905 4.1885441 17.251847 -389.18461 0 230500 -389.18471 -389.18471 -3.4586513 -2.5942571 -0.12136286 -7.6603338 -389.18471 0 230600 -389.18471 -389.18471 0.084355606 0.12731689 0.17662628 -0.050876358 -389.18471 0 230700 -389.18472 -389.18472 -0.044479847 -0.16622446 0.038982205 -0.0061972867 -389.18472 0 230800 -389.18472 -389.18472 0.032782759 0.035347897 0.027847273 0.035153108 -389.18472 0 230900 -389.18472 -389.18472 -0.001871046 -0.0015125569 -0.0020188985 -0.0020816827 -389.18472 0 231000 -389.18472 -389.18472 1.0638838e-05 1.113153e-05 1.010466e-05 1.0680323e-05 -389.18472 0 231100 -389.18472 -389.18472 1.3201283e-07 1.1288934e-07 1.5231791e-07 1.3083125e-07 -389.18472 0 231200 -389.18472 -389.18472 -7.359616e-09 -1.1677364e-08 -9.5647505e-09 -8.3673332e-10 -389.18472 0 231240 -389.18472 -389.18472 -3.8918183e-09 -4.2430228e-09 -4.207299e-09 -3.2251332e-09 -389.18472 0 Loop time of 0.843095 on 1 procs for 871 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 = -389.184163065 -389.184715075 -389.184715075 Force two-norm initial, final = 0.414434 8.38539e-12 Force max component initial, final = 0.403831 5.11525e-12 Final line search alpha, max atom move = 1 5.11525e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61617 | 0.61617 | 0.61617 | 0.0 | 73.08 Neigh | 0.12179 | 0.12179 | 0.12179 | 0.0 | 14.45 Comm | 0.026353 | 0.026353 | 0.026353 | 0.0 | 3.13 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.10 Other | | 0.07778 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 231240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231240 -389.19276 -389.19276 73.022052 -87.543426 31.026634 275.58295 -389.19276 0 231300 -389.19314 -389.19314 -6.9857669 -4.2822234 -6.0801762 -10.594901 -389.19314 0 231400 -389.19315 -389.19315 -1.2526325 -0.83519627 -1.3872225 -1.5354786 -389.19315 0 231500 -389.19315 -389.19315 0.15304422 0.67454787 -0.72117365 0.50575843 -389.19315 0 231600 -389.19315 -389.19315 -0.24671398 0.30760618 0.099767269 -1.1475154 -389.19315 0 231700 -389.19315 -389.19315 0.00075025397 -0.0083846778 0.0040291359 0.0066063038 -389.19315 0 231800 -389.19315 -389.19315 2.5879422e-06 5.0130931e-05 -1.1115995e-05 -3.125111e-05 -389.19315 0 231900 -389.19315 -389.19315 -5.2086807e-08 1.2425335e-08 -1.9756907e-06 1.8070049e-06 -389.19315 0 232000 -389.19315 -389.19315 -1.3272237e-08 -8.8075579e-08 1.7118169e-07 -1.2292282e-07 -389.19315 0 232100 -389.19315 -389.19315 -4.8440184e-09 -1.0698338e-08 -1.9832007e-09 -1.8505166e-09 -389.19315 0 232200 -389.19315 -389.19315 -1.1009613e-09 -8.5992038e-10 7.8794916e-10 -3.2309127e-09 -389.19315 0 232249 -389.19315 -389.19315 6.4388295e-10 5.7680881e-10 8.3809862e-10 5.1674141e-10 -389.19315 0 Loop time of 0.905804 on 1 procs for 1009 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 = -389.192755492 -389.193152099 -389.193152099 Force two-norm initial, final = 0.352616 1.68484e-12 Force max component initial, final = 0.332171 1.01034e-12 Final line search alpha, max atom move = 1 1.01034e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76619 | 0.76619 | 0.76619 | 0.0 | 84.59 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 2.12 Comm | 0.041453 | 0.041453 | 0.041453 | 0.0 | 4.58 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.0778 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 232249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232249 -389.20904 -389.20904 24.113238 -118.01237 37.044809 153.30728 -389.20904 0 232300 -389.20933 -389.20933 1.9112479 2.9335747 -3.6534811 6.4536501 -389.20933 0 232400 -389.20933 -389.20933 0.015604453 0.019836827 0.032787915 -0.0058113818 -389.20933 0 232500 -389.20933 -389.20933 -9.5445545e-06 -0.00060201022 -3.0668531e-05 0.00060404508 -389.20933 0 232600 -389.20933 -389.20933 -0.0001063117 -0.00016297199 -9.4273142e-05 -6.1689971e-05 -389.20933 0 232700 -389.20933 -389.20933 7.1067062e-07 7.989092e-07 5.9441584e-07 7.3868682e-07 -389.20933 0 232800 -389.20933 -389.20933 9.5876309e-10 1.8684881e-09 3.125e-09 -2.1171988e-09 -389.20933 0 232802 -389.20933 -389.20933 3.76935e-09 1.198876e-09 6.7762665e-10 9.4315474e-09 -389.20933 0 Loop time of 0.434815 on 1 procs for 553 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 = -389.209043069 -389.209330837 -389.209330837 Force two-norm initial, final = 0.244188 1.47658e-11 Force max component initial, final = 0.184806 1.13672e-11 Final line search alpha, max atom move = 1 1.13672e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36509 | 0.36509 | 0.36509 | 0.0 | 83.96 Neigh | 0.011017 | 0.011017 | 0.011017 | 0.0 | 2.53 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 3.36 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.12 Other | | 0.04345 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 232802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232802 -389.23165 -389.23165 -21.750568 -123.92581 33.947154 24.726948 -389.23165 0 232900 -389.23212 -389.23212 0.0041041732 0.015130391 0.064391662 -0.067209534 -389.23212 0 233000 -389.23212 -389.23212 -0.0024315244 0.014180122 -0.008385831 -0.013088864 -389.23212 0 233100 -389.23212 -389.23212 -0.00023594473 -0.00020186059 -7.0318896e-05 -0.0004356547 -389.23212 0 233200 -389.23212 -389.23212 -5.8705162e-06 -5.7968288e-06 -6.6100899e-06 -5.20463e-06 -389.23212 0 233280 -389.23212 -389.23212 -6.3256755e-10 -5.9897691e-09 -7.4121249e-09 1.1504191e-08 -389.23212 0 Loop time of 0.43893 on 1 procs for 478 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231647065 -389.232115612 -389.232115612 Force two-norm initial, final = 0.176816 3.34267e-11 Force max component initial, final = 0.149392 1.38668e-11 Final line search alpha, max atom move = 1 1.38668e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3822 | 0.3822 | 0.3822 | 0.0 | 87.08 Neigh | 0.0077341 | 0.0077341 | 0.0077341 | 0.0 | 1.76 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.76 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.11 Other | | 0.03633 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 233280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233280 -389.25908 -389.25908 -52.058773 -115.69396 23.499603 -63.981963 -389.25908 0 233300 -389.25969 -389.25969 1.6541066 0.2281182 1.2464191 3.4877825 -389.25969 0 233400 -389.25971 -389.25971 0.16232721 1.7203389 -0.85808451 -0.37527273 -389.25971 0 233500 -389.25971 -389.25971 0.15727707 -1.6388004 1.1946363 0.91599536 -389.25971 0 233600 -389.25971 -389.25971 0.83835972 0.15839884 1.2799 1.0767803 -389.25971 0 233700 -389.25971 -389.25971 -0.0051445503 0.1195128 0.016151417 -0.15109787 -389.25971 0 233800 -389.25971 -389.25971 0.0031339839 0.00278129 0.0035771327 0.0030435289 -389.25971 0 233900 -389.25971 -389.25971 5.662324e-07 -4.1252764e-05 3.7368004e-05 5.5834567e-06 -389.25971 0 234000 -389.25971 -389.25971 -2.1737045e-08 9.9160954e-08 3.0193632e-07 -4.6630841e-07 -389.25971 0 234065 -389.25971 -389.25971 9.2873303e-09 1.0889191e-08 9.510543e-09 7.4622567e-09 -389.25971 0 Loop time of 0.630464 on 1 procs for 785 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 = -389.259079883 -389.259709436 -389.259709436 Force two-norm initial, final = 0.183167 2.46911e-11 Force max component initial, final = 0.139461 1.31267e-11 Final line search alpha, max atom move = 1 1.31267e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54307 | 0.54307 | 0.54307 | 0.0 | 86.14 Neigh | 0.009572 | 0.009572 | 0.009572 | 0.0 | 1.52 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 3.11 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.0574 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 234065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234065 -389.28655 -389.28655 -71.898126 -102.84049 3.4396289 -116.29352 -389.28655 0 234100 -389.28717 -389.28717 7.8072663 12.237841 -1.1943248 12.378283 -389.28717 0 234200 -389.2872 -389.2872 -0.116547 1.6124133 -2.0492412 0.087186833 -389.2872 0 234300 -389.2872 -389.2872 0.0015300505 0.004085656 0.0041296621 -0.0036251665 -389.2872 0 234327 -389.2872 -389.2872 0.042648763 0.015561453 0.049113282 0.063271553 -389.2872 0 Loop time of 0.248264 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.286546229 -389.287202944 -389.287202944 Force two-norm initial, final = 0.202752 9.85909e-05 Force max component initial, final = 0.140168 7.62621e-05 Final line search alpha, max atom move = 1 7.62621e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18254 | 0.18254 | 0.18254 | 0.0 | 73.53 Neigh | 0.033643 | 0.033643 | 0.033643 | 0.0 | 13.55 Comm | 0.009279 | 0.009279 | 0.009279 | 0.0 | 3.74 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.10 Other | | 0.02249 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234327 -389.31061 -389.31061 -56.084127 -43.834013 -14.091473 -110.3269 -389.31061 0 234400 -389.31096 -389.31096 -12.802174 -12.158929 -9.3109853 -16.936608 -389.31096 0 234500 -389.31098 -389.31098 8.6360936 8.7438279 8.6509226 8.5135302 -389.31098 0 234600 -389.31098 -389.31098 -0.68040975 -1.1694022 -0.77666921 -0.095157819 -389.31098 0 234700 -389.31098 -389.31098 -0.33468962 -1.3668574 0.50661875 -0.14383024 -389.31098 0 234800 -389.31098 -389.31098 -0.053362723 -0.04076246 -0.068544926 -0.050780783 -389.31098 0 234892 -389.31098 -389.31098 -0.016578887 0.004065164 -0.030529452 -0.023272372 -389.31098 0 Loop time of 0.640668 on 1 procs for 565 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 = -389.310608248 -389.310984398 -389.310984398 Force two-norm initial, final = 0.153528 4.77818e-05 Force max component initial, final = 0.132955 3.6784e-05 Final line search alpha, max atom move = 1 3.6784e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5408 | 0.5408 | 0.5408 | 0.0 | 84.41 Neigh | 0.020387 | 0.020387 | 0.020387 | 0.0 | 3.18 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 2.78 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.061 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 234892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234892 -389.3273 -389.3273 -20.207866 40.170823 -25.859377 -74.935044 -389.3273 0 234900 -389.32735 -389.32735 -14.778889 27.470427 -44.778975 -27.028121 -389.32735 0 235000 -389.32739 -389.32739 0.61667429 1.8251442 1.5836208 -1.5587422 -389.32739 0 235100 -389.32739 -389.32739 -0.7359351 -0.022195347 -0.084062589 -2.1015474 -389.32739 0 235200 -389.32739 -389.32739 0.70490092 0.79004658 0.76865453 0.55600164 -389.32739 0 235300 -389.32739 -389.32739 0.0010631419 0.0061379263 0.019236706 -0.022185207 -389.32739 0 235397 -389.32739 -389.32739 -1.2933605e-05 -6.4715595e-05 3.0422058e-05 -4.5072782e-06 -389.32739 0 Loop time of 0.78725 on 1 procs for 505 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327296921 -389.327392233 -389.327392233 Force two-norm initial, final = 0.10921 4.41298e-07 Force max component initial, final = 0.0902916 9.16101e-08 Final line search alpha, max atom move = 1 9.16101e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6215 | 0.6215 | 0.6215 | 0.0 | 78.95 Neigh | 0.024678 | 0.024678 | 0.024678 | 0.0 | 3.13 Comm | 0.042347 | 0.042347 | 0.042347 | 0.0 | 5.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.09806 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 235397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235397 -389.33257 -389.33257 16.232147 109.64958 -23.531009 -37.422131 -389.33257 0 235400 -389.33259 -389.33259 16.060287 23.915382 14.228346 10.037134 -389.33259 0 235500 -389.3326 -389.3326 0.28553335 0.32953616 0.43317816 0.093885746 -389.3326 0 235600 -389.3326 -389.3326 0.017270932 0.034095626 0.023101652 -0.005384482 -389.3326 0 235700 -389.3326 -389.3326 9.6264989e-05 0.00036961216 6.8516421e-05 -0.00014933362 -389.3326 0 235800 -389.3326 -389.3326 6.7545806e-08 5.3361971e-08 1.5968402e-07 -1.0408577e-08 -389.3326 0 235900 -389.3326 -389.3326 5.6374067e-08 5.8241697e-08 5.5141794e-08 5.5738711e-08 -389.3326 0 235909 -389.3326 -389.3326 1.7658048e-08 -2.8608708e-08 2.3287869e-08 5.8294982e-08 -389.3326 0 Loop time of 0.44366 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332571652 -389.332599637 -389.332599637 Force two-norm initial, final = 0.143084 8.7938e-11 Force max component initial, final = 0.132112 7.02444e-11 Final line search alpha, max atom move = 1 7.02444e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37711 | 0.37711 | 0.37711 | 0.0 | 85.00 Neigh | 0.0042024 | 0.0042024 | 0.0042024 | 0.0 | 0.95 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 3.19 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.13 Other | | 0.04751 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 235909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235909 -389.32305 -389.32305 46.647753 154.93335 -6.139037 -8.8510492 -389.32305 0 236000 -389.32323 -389.32323 0.43603594 0.1352936 0.14946238 1.0233519 -389.32323 0 236100 -389.32323 -389.32323 -0.011013518 -0.02371283 0.0094144234 -0.018742147 -389.32323 0 236200 -389.32323 -389.32323 0.019502284 0.027409111 0.0040699183 0.027027822 -389.32323 0 236300 -389.32323 -389.32323 -0.0028657829 -0.0033110186 -0.0021599462 -0.003126384 -389.32323 0 236350 -389.32323 -389.32323 1.9261975e-08 -1.9458034e-07 -1.0425491e-06 1.2949153e-06 -389.32323 0 Loop time of 0.377682 on 1 procs for 441 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 = -389.323054865 -389.323229591 -389.323229591 Force two-norm initial, final = 0.192756 1.19931e-08 Force max component initial, final = 0.186676 2.74386e-09 Final line search alpha, max atom move = 1 2.74386e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32172 | 0.32172 | 0.32172 | 0.0 | 85.18 Neigh | 0.0030713 | 0.0030713 | 0.0030713 | 0.0 | 0.81 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 3.20 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.13 Other | | 0.04023 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 236350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236350 -389.29599 -389.29599 52.525763 144.3247 6.1443461 7.1082397 -389.29599 0 236400 -389.29644 -389.29644 1.4074637 1.0265052 2.552682 0.64320376 -389.29644 0 236500 -389.29644 -389.29644 0.0050528488 -0.0064388329 -0.044408478 0.066005857 -389.29644 0 236600 -389.29644 -389.29644 4.620201e-05 0.00034298853 -0.00022693145 2.2548958e-05 -389.29644 0 236700 -389.29644 -389.29644 4.1795508e-05 4.8714489e-05 3.0465934e-05 4.6206102e-05 -389.29644 0 236800 -389.29644 -389.29644 -6.8377171e-08 -6.0715603e-08 -8.8708755e-08 -5.5707154e-08 -389.29644 0 236900 -389.29644 -389.29644 -1.4524266e-09 1.5576289e-09 -5.9985331e-09 8.3624423e-11 -389.29644 0 236936 -389.29644 -389.29644 -1.4691265e-09 -5.9592469e-10 -2.7629787e-09 -1.0484762e-09 -389.29644 0 Loop time of 0.625374 on 1 procs for 586 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 = -389.295987624 -389.296444607 -389.296444607 Force two-norm initial, final = 0.191335 4.80921e-12 Force max component initial, final = 0.173907 3.32969e-12 Final line search alpha, max atom move = 1 3.32969e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54179 | 0.54179 | 0.54179 | 0.0 | 86.63 Neigh | 0.022682 | 0.022682 | 0.022682 | 0.0 | 3.63 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 2.30 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.09 Other | | 0.04586 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 236936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236936 -389.24943 -389.24943 63.077048 106.22564 10.837067 72.168432 -389.24943 0 237000 -389.25057 -389.25057 1.366184 0.45466503 1.4743626 2.1695243 -389.25057 0 237100 -389.25057 -389.25057 -0.047096475 -0.18731273 -0.086642262 0.13266557 -389.25057 0 237200 -389.25057 -389.25057 0.00087900786 -5.9138918e-05 0.0040451503 -0.0013489878 -389.25057 0 237291 -389.25057 -389.25057 -5.1836917e-07 4.6528159e-05 1.1229072e-05 -5.9312338e-05 -389.25057 0 Loop time of 0.278885 on 1 procs for 355 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.249429868 -389.25057221 -389.25057221 Force two-norm initial, final = 0.200741 3.55244e-07 Force max component initial, final = 0.128011 8.90971e-08 Final line search alpha, max atom move = 0.5 4.45486e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23147 | 0.23147 | 0.23147 | 0.0 | 83.00 Neigh | 0.011354 | 0.011354 | 0.011354 | 0.0 | 4.07 Comm | 0.009748 | 0.009748 | 0.009748 | 0.0 | 3.50 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.12 Other | | 0.02592 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 237291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237291 -389.184 -389.184 59.034623 37.234712 9.2343823 130.63477 -389.184 0 237300 -389.18581 -389.18581 -34.056456 -15.589277 18.969412 -105.5495 -389.18581 0 237400 -389.1859 -389.1859 0.10556955 0.71691888 -0.097253177 -0.30295705 -389.1859 0 237500 -389.1859 -389.1859 0.019909562 0.02796849 0.0063936499 0.025366546 -389.1859 0 237569 -389.1859 -389.1859 -0.0029838102 -0.0038993428 -0.0022066192 -0.0028454685 -389.1859 0 Loop time of 0.225483 on 1 procs for 278 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 = -389.184000949 -389.185895513 -389.185895513 Force two-norm initial, final = 0.234024 6.56372e-06 Force max component initial, final = 0.157443 4.7003e-06 Final line search alpha, max atom move = 1 4.7003e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17806 | 0.17806 | 0.17806 | 0.0 | 78.97 Neigh | 0.018365 | 0.018365 | 0.018365 | 0.0 | 8.14 Comm | 0.0076554 | 0.0076554 | 0.0076554 | 0.0 | 3.40 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.11 Other | | 0.02108 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 237569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237569 -389.10207 -389.10207 37.776372 -62.851072 -6.017698 182.19789 -389.10207 0 237600 -389.10454 -389.10454 -47.308505 -48.869863 -57.440238 -35.615415 -389.10454 0 237700 -389.10459 -389.10459 -3.0274925 -2.0858703 -2.9502559 -4.0463514 -389.10459 0 237800 -389.10459 -389.10459 -1.3891384 -2.0137201 -0.57727581 -1.5764194 -389.10459 0 237900 -389.10459 -389.10459 -0.046294333 -0.17118115 -0.26135965 0.2936578 -389.10459 0 238000 -389.10459 -389.10459 -0.014289774 -0.021639752 -0.011181061 -0.010048507 -389.10459 0 238100 -389.10459 -389.10459 -0.0076231771 -0.0088841557 -0.0060145691 -0.0079708064 -389.10459 0 238200 -389.10459 -389.10459 -5.7118976e-05 -0.00032381928 0.00014697704 5.4853099e-06 -389.10459 0 238300 -389.10459 -389.10459 8.9472816e-08 -1.8664991e-06 -7.3899428e-07 2.8739118e-06 -389.10459 0 238400 -389.10459 -389.10459 3.7872021e-08 1.0325162e-07 -3.1012354e-09 1.3465681e-08 -389.10459 0 238500 -389.10459 -389.10459 1.1392212e-09 2.221927e-09 4.5004328e-10 7.4569349e-10 -389.10459 0 238522 -389.10459 -389.10459 4.4691906e-09 5.1840962e-09 5.2952967e-09 2.9281789e-09 -389.10459 0 Loop time of 0.77031 on 1 procs for 953 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 = -389.102068125 -389.104593958 -389.104593958 Force two-norm initial, final = 0.302118 1.21226e-11 Force max component initial, final = 0.21961 6.38257e-12 Final line search alpha, max atom move = 1 6.38257e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6396 | 0.6396 | 0.6396 | 0.0 | 83.03 Neigh | 0.026745 | 0.026745 | 0.026745 | 0.0 | 3.47 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 3.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.12 Other | | 0.0772 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 238522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238522 -389.00887 -389.00887 47.751523 -100.60792 -25.64933 269.51182 -389.00887 0 238600 -389.01223 -389.01223 0.33326106 -0.41388248 -1.5567692 2.9704349 -389.01223 0 238700 -389.01223 -389.01223 0.097991046 0.24478079 -0.53636643 0.58555879 -389.01223 0 238800 -389.01223 -389.01223 0.024396396 0.24406798 -0.18041074 0.0095319525 -389.01223 0 238900 -389.01223 -389.01223 -0.050718052 -0.067047271 -0.043793223 -0.041313664 -389.01223 0 238915 -389.01223 -389.01223 -0.11204349 -0.1065698 -0.11702275 -0.11253792 -389.01223 0 Loop time of 0.312872 on 1 procs for 393 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 = -389.008867781 -389.01223401 -389.01223401 Force two-norm initial, final = 0.409925 0.00023599 Force max component initial, final = 0.32488 0.000141072 Final line search alpha, max atom move = 1 0.000141072 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25296 | 0.25296 | 0.25296 | 0.0 | 80.85 Neigh | 0.018103 | 0.018103 | 0.018103 | 0.0 | 5.79 Comm | 0.010689 | 0.010689 | 0.010689 | 0.0 | 3.42 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.12 Other | | 0.03066 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 238915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238915 -388.91258 -388.91258 75.814685 -98.956101 -43.043798 369.44395 -388.91258 0 239000 -388.91671 -388.91671 -0.40946116 2.4726819 9.4115831 -13.112648 -388.91671 0 239100 -388.91674 -388.91674 0.092008352 0.59238167 0.20232799 -0.5186846 -388.91674 0 239200 -388.91674 -388.91674 0.39905015 -0.13298154 0.60366128 0.7264707 -388.91674 0 239300 -388.91674 -388.91674 -0.014555259 -0.033893539 -0.023996062 0.014223824 -388.91674 0 239400 -388.91674 -388.91674 0.013664931 0.011068092 0.010406038 0.019520662 -388.91674 0 239500 -388.91674 -388.91674 -3.2758008e-05 3.625439e-05 3.3647012e-06 -0.00013789312 -388.91674 0 239600 -388.91674 -388.91674 2.5290025e-08 -4.8882932e-07 -7.065616e-08 6.3535555e-07 -388.91674 0 239700 -388.91674 -388.91674 2.8397777e-10 5.305156e-09 -5.9426228e-09 1.4894001e-09 -388.91674 0 239742 -388.91674 -388.91674 8.5398517e-10 1.0603096e-09 6.6919101e-09 -5.1902642e-09 -388.91674 0 Loop time of 0.69732 on 1 procs for 827 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 = -388.91258292 -388.916738643 -388.916738643 Force two-norm initial, final = 0.517028 1.35599e-11 Force max component initial, final = 0.445401 8.06941e-12 Final line search alpha, max atom move = 1 8.06941e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57132 | 0.57132 | 0.57132 | 0.0 | 81.93 Neigh | 0.033023 | 0.033023 | 0.033023 | 0.0 | 4.74 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 3.28 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.12 Other | | 0.06908 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 72 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 : 239742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239742 -388.82104 -388.82104 119.39756 -52.91583 -40.765086 451.8736 -388.82104 0 239800 -388.82587 -388.82587 11.072602 10.999328 10.907967 11.310511 -388.82587 0 239900 -388.82592 -388.82592 1.0037174 1.1634549 0.35413638 1.493561 -388.82592 0 240000 -388.82593 -388.82593 -1.9400625 -2.7848877 -1.9268624 -1.1084374 -388.82593 0 240100 -388.82593 -388.82593 -0.042883378 -0.25516794 0.03059002 0.09592778 -388.82593 0 240200 -388.82593 -388.82593 0.00019249171 -0.0004275164 0.00040377603 0.0006012155 -388.82593 0 240300 -388.82593 -388.82593 1.0951401e-05 1.0566388e-05 9.9094957e-06 1.2378319e-05 -388.82593 0 240400 -388.82593 -388.82593 -1.7985442e-09 1.2640173e-08 -1.0606344e-08 -7.4294616e-09 -388.82593 0 240470 -388.82593 -388.82593 2.5362181e-10 1.4772181e-09 -5.2500877e-10 -1.9134395e-10 -388.82593 0 Loop time of 0.626807 on 1 procs for 728 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 = -388.821037385 -388.825930714 -388.825930714 Force two-norm initial, final = 0.596042 3.71658e-12 Force max component initial, final = 0.544901 1.7823e-12 Final line search alpha, max atom move = 1 1.7823e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5047 | 0.5047 | 0.5047 | 0.0 | 80.52 Neigh | 0.040941 | 0.040941 | 0.040941 | 0.0 | 6.53 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 3.27 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.11 Other | | 0.05984 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 240470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240470 -388.7424 -388.7424 200.45344 80.173127 -1.4686408 522.65582 -388.7424 0 240500 -388.74805 -388.74805 18.011384 38.437447 77.699713 -62.103008 -388.74805 0 240600 -388.74859 -388.74859 3.7934775 3.597503 3.9460193 3.8369101 -388.74859 0 240700 -388.74861 -388.74861 0.35931041 4.5502062 -5.3366038 1.8643289 -388.74861 0 240800 -388.74862 -388.74862 2.2624636 2.1384911 1.5035318 3.1453679 -388.74862 0 240900 -388.74862 -388.74862 -0.0024711878 -0.013817758 0.011597116 -0.0051929213 -388.74862 0 241000 -388.74862 -388.74862 -0.00013985093 -0.0013304243 0.00070471227 0.00020615929 -388.74862 0 241100 -388.74862 -388.74862 -9.1331999e-07 -1.1574317e-05 3.4446335e-06 5.3897234e-06 -388.74862 0 241200 -388.74862 -388.74862 1.3734448e-06 1.0201714e-06 2.0203522e-06 1.0798107e-06 -388.74862 0 241300 -388.74862 -388.74862 6.9153921e-09 -3.465011e-08 2.0848543e-08 3.4547744e-08 -388.74862 0 241344 -388.74862 -388.74862 -4.7068949e-09 -7.1883899e-09 -1.0270391e-08 3.3380962e-09 -388.74862 0 Loop time of 0.785303 on 1 procs for 874 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.742404695 -388.74861888 -388.74861888 Force two-norm initial, final = 0.677221 1.7999e-11 Force max component initial, final = 0.630491 1.23982e-11 Final line search alpha, max atom move = 1 1.23982e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63273 | 0.63273 | 0.63273 | 0.0 | 80.57 Neigh | 0.051647 | 0.051647 | 0.051647 | 0.0 | 6.58 Comm | 0.023961 | 0.023961 | 0.023961 | 0.0 | 3.05 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.10 Other | | 0.076 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241344 -388.68489 -388.68489 245.59868 216.38287 22.468473 497.94471 -388.68489 0 241400 -388.69103 -388.69103 -6.1591187 -17.783767 14.271785 -14.965374 -388.69103 0 241500 -388.69121 -388.69121 1.2167641 0.96695149 1.2779366 1.4054042 -388.69121 0 241600 -388.69121 -388.69121 0.17030872 0.20952421 0.088953175 0.21244877 -388.69121 0 241700 -388.69121 -388.69121 0.0001221845 0.00012435501 0.00012552805 0.00011667043 -388.69121 0 241800 -388.69121 -388.69121 3.3894605e-08 2.3102537e-06 -2.3085417e-06 9.9971865e-08 -388.69121 0 241830 -388.69121 -388.69121 8.2135412e-07 -9.048351e-07 2.1344055e-06 1.234492e-06 -388.69121 0 Loop time of 0.483243 on 1 procs for 486 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 = -388.684887162 -388.691208294 -388.691208294 Force two-norm initial, final = 0.68619 3.19323e-09 Force max component initial, final = 0.601072 2.57897e-09 Final line search alpha, max atom move = 1 2.57897e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3781 | 0.3781 | 0.3781 | 0.0 | 78.24 Neigh | 0.04874 | 0.04874 | 0.04874 | 0.0 | 10.09 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 3.06 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.041 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 241830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241830 -388.64759 -388.64759 232.69832 255.65571 12.746724 429.69252 -388.64759 0 241900 -388.65341 -388.65341 7.946025 10.567491 8.2307214 5.0398626 -388.65341 0 242000 -388.65358 -388.65358 -17.605347 -21.485249 -18.705429 -12.625364 -388.65358 0 242100 -388.65362 -388.65362 0.41259476 -1.3699623 -0.10950532 2.7172519 -388.65362 0 242200 -388.65362 -388.65362 0.029656247 0.051920337 0.029411562 0.0076368412 -388.65362 0 242300 -388.65362 -388.65362 0.00027467393 0.00022064596 0.00025206708 0.00035130874 -388.65362 0 242400 -388.65362 -388.65362 8.2210069e-06 1.4036526e-05 1.1042012e-05 -4.1551753e-07 -388.65362 0 242500 -388.65362 -388.65362 9.0892617e-09 1.779679e-08 5.3960692e-08 -4.4489697e-08 -388.65362 0 242600 -388.65362 -388.65362 -3.9526288e-08 -2.6052086e-08 -4.860152e-08 -4.3925257e-08 -388.65362 0 242687 -388.65362 -388.65362 4.0022209e-09 5.1854976e-09 -1.4867416e-09 8.3079066e-09 -388.65362 0 Loop time of 0.737464 on 1 procs for 857 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 = -388.647594579 -388.65361983 -388.65361983 Force two-norm initial, final = 0.626115 1.33998e-11 Force max component initial, final = 0.519134 1.00366e-11 Final line search alpha, max atom move = 1 1.00366e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55904 | 0.55904 | 0.55904 | 0.0 | 75.81 Neigh | 0.085008 | 0.085008 | 0.085008 | 0.0 | 11.53 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 3.54 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.11 Other | | 0.06638 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 192 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 : 242687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242687 -388.62832 -388.62832 191.75009 274.73948 -18.212876 318.72367 -388.62832 0 242700 -388.63086 -388.63086 -84.084429 -154.29662 -145.66872 47.712049 -388.63086 0 242800 -388.63279 -388.63279 -1.3394499 -12.711134 8.7534966 -0.060712051 -388.63279 0 242900 -388.63281 -388.63281 2.7820143 5.2782725 -0.65022864 3.7179991 -388.63281 0 243000 -388.63281 -388.63281 1.4375616 0.6794593 2.6370154 0.99621009 -388.63281 0 243100 -388.63281 -388.63281 -0.01610411 -0.039015717 -0.10528322 0.095986611 -388.63281 0 243200 -388.63281 -388.63281 -2.6184546e-05 -5.4106063e-05 -6.9263137e-05 4.4815561e-05 -388.63281 0 243300 -388.63281 -388.63281 -1.9812029e-06 -9.8839367e-06 -4.4769759e-05 4.8710087e-05 -388.63281 0 243400 -388.63281 -388.63281 3.5641748e-09 1.3649912e-07 -8.0494443e-08 -4.5312152e-08 -388.63281 0 243473 -388.63281 -388.63281 -1.3466874e-08 2.392092e-09 -1.9033722e-08 -2.3758992e-08 -388.63281 0 Loop time of 0.632542 on 1 procs for 786 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 = -388.628317204 -388.632809566 -388.632809566 Force two-norm initial, final = 0.524755 9.71093e-11 Force max component initial, final = 0.385457 2.87325e-11 Final line search alpha, max atom move = 1 2.87325e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50562 | 0.50562 | 0.50562 | 0.0 | 79.93 Neigh | 0.045387 | 0.045387 | 0.045387 | 0.0 | 7.18 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 3.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.12 Other | | 0.05955 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 243473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243473 -388.62074 -388.62074 130.6619 250.44865 -34.054565 175.59162 -388.62074 0 243500 -388.622 -388.622 19.011386 -15.48563 -52.189051 124.70884 -388.622 0 243600 -388.62235 -388.62235 -1.9990152 -2.0263985 -2.481586 -1.4890611 -388.62235 0 243700 -388.62235 -388.62235 -0.25194635 -0.41351102 0.084144941 -0.42647299 -388.62235 0 243800 -388.62235 -388.62235 -0.12773913 0.00033569343 -0.085957678 -0.29759542 -388.62235 0 243900 -388.62235 -388.62235 -0.017413558 0.078599811 -0.042713178 -0.088127309 -388.62235 0 244000 -388.62235 -388.62235 -0.0005760616 0.0023282157 -0.0053416947 0.0012852942 -388.62235 0 244067 -388.62235 -388.62235 0.00035785576 0.00034128913 0.00043647418 0.00029580397 -388.62235 0 Loop time of 0.87056 on 1 procs for 594 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 = -388.620744499 -388.622346645 -388.622346645 Force two-norm initial, final = 0.381052 7.78455e-07 Force max component initial, final = 0.303152 5.28718e-07 Final line search alpha, max atom move = 1 5.28718e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7251 | 0.7251 | 0.7251 | 0.0 | 83.29 Neigh | 0.035585 | 0.035585 | 0.035585 | 0.0 | 4.09 Comm | 0.029155 | 0.029155 | 0.029155 | 0.0 | 3.35 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.07999 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 Neighbor list builds = 84 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 : 244067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244067 -388.61824 -388.61824 59.506238 150.10985 -27.164236 55.573102 -388.61824 0 244100 -388.61852 -388.61852 3.536956 3.1382852 5.4995392 1.9730435 -388.61852 0 244200 -388.61855 -388.61855 0.91459904 2.3529096 -0.36708392 0.75797142 -388.61855 0 244300 -388.61855 -388.61855 0.0058920999 0.007118384 -0.001051298 0.011609214 -388.61855 0 244400 -388.61855 -388.61855 0.0007770866 0.0017673056 0.00090783498 -0.00034388074 -388.61855 0 244500 -388.61855 -388.61855 6.2638277e-08 -8.5984524e-07 8.0242177e-07 2.453383e-07 -388.61855 0 244600 -388.61855 -388.61855 1.0424847e-08 3.0063459e-08 4.0182548e-08 -3.8971464e-08 -388.61855 0 244700 -388.61855 -388.61855 -1.0596012e-08 -7.6680797e-09 1.3365862e-09 -2.5456543e-08 -388.61855 0 244800 -388.61855 -388.61855 2.1687521e-09 1.74739e-09 2.2102311e-11 4.736764e-09 -388.61855 0 244803 -388.61855 -388.61855 -5.7714492e-10 -4.9952167e-10 -3.9833994e-10 -8.3357316e-10 -388.61855 0 Loop time of 0.633942 on 1 procs for 736 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 = -388.618240472 -388.618552442 -388.618552442 Force two-norm initial, final = 0.200196 1.91315e-12 Force max component initial, final = 0.181793 1.00957e-12 Final line search alpha, max atom move = 1 1.00957e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53445 | 0.53445 | 0.53445 | 0.0 | 84.31 Neigh | 0.02006 | 0.02006 | 0.02006 | 0.0 | 3.16 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 2.96 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.11 Other | | 0.05973 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 244803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244803 -388.62042 -388.62042 -44.5229 -30.541059 -20.341057 -82.686585 -388.62042 0 244900 -388.62055 -388.62055 0.47785072 0.96233805 0.51214294 -0.04092882 -388.62055 0 245000 -388.62055 -388.62055 0.87996747 1.7705497 0.50507596 0.36427674 -388.62055 0 245100 -388.62055 -388.62055 0.54638193 0.17857446 0.6220093 0.83856203 -388.62055 0 245200 -388.62055 -388.62055 -0.01257036 -0.15313077 0.10858328 0.0068364197 -388.62055 0 245300 -388.62055 -388.62055 -0.00012472079 0.0074927225 -0.016878633 0.0090117479 -388.62055 0 245400 -388.62055 -388.62055 2.7121145e-08 1.4427985e-06 1.2383151e-06 -2.5997502e-06 -388.62055 0 245500 -388.62055 -388.62055 8.909777e-08 -1.8096073e-06 7.7032973e-07 1.3065708e-06 -388.62055 0 245600 -388.62055 -388.62055 -3.9532201e-09 -2.857947e-09 -9.2077732e-09 2.0605998e-10 -388.62055 0 245601 -388.62055 -388.62055 2.5958871e-09 5.5523344e-10 1.6172058e-08 -8.9396297e-09 -388.62055 0 Loop time of 0.81508 on 1 procs for 798 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 = -388.620422145 -388.620552012 -388.620552012 Force two-norm initial, final = 0.110474 2.67129e-11 Force max component initial, final = 0.100163 1.95863e-11 Final line search alpha, max atom move = 1 1.95863e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69369 | 0.69369 | 0.69369 | 0.0 | 85.11 Neigh | 0.015508 | 0.015508 | 0.015508 | 0.0 | 1.90 Comm | 0.034946 | 0.034946 | 0.034946 | 0.0 | 4.29 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.06992 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 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 : 245601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245601 -388.62809 -388.62809 -131.30803 -187.80327 -12.684894 -193.43592 -388.62809 0 245700 -388.62931 -388.62931 17.240335 16.130708 17.71931 17.870986 -388.62931 0 245800 -388.62935 -388.62935 -0.30146758 -0.086619365 -1.6969216 0.87913818 -388.62935 0 245900 -388.62935 -388.62935 -0.10114521 0.048408369 0.58034 -0.93218399 -388.62935 0 246000 -388.62935 -388.62935 -0.0013708393 -0.0016127689 -0.0025220453 2.2296211e-05 -388.62935 0 246100 -388.62935 -388.62935 -2.4915776e-05 4.0614795e-05 2.3621773e-05 -0.00013898389 -388.62935 0 246200 -388.62935 -388.62935 -4.2179695e-06 -5.1878975e-06 -1.6442546e-06 -5.8217563e-06 -388.62935 0 246300 -388.62935 -388.62935 -1.1505825e-07 -1.6847194e-07 2.8195321e-07 -4.5865604e-07 -388.62935 0 246400 -388.62935 -388.62935 -5.1227109e-09 1.7291606e-08 -9.1354784e-09 -2.3524261e-08 -388.62935 0 246453 -388.62935 -388.62935 -1.0332904e-09 1.5648633e-09 -6.5442891e-09 1.8795545e-09 -388.62935 0 Loop time of 0.980267 on 1 procs for 852 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 = -388.628093533 -388.629348066 -388.629348066 Force two-norm initial, final = 0.332138 8.83164e-12 Force max component initial, final = 0.23428 7.92114e-12 Final line search alpha, max atom move = 1 7.92114e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76266 | 0.76266 | 0.76266 | 0.0 | 77.80 Neigh | 0.074998 | 0.074998 | 0.074998 | 0.0 | 7.65 Comm | 0.027369 | 0.027369 | 0.027369 | 0.0 | 2.79 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.09 Other | | 0.1142 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 140 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 : 246453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246453 -388.64376 -388.64376 -154.28026 -232.4957 -3.626652 -226.71843 -388.64376 0 246500 -388.64551 -388.64551 -19.705942 -27.454462 -50.287298 18.623933 -388.64551 0 246600 -388.64585 -388.64585 -9.0936293 -0.90046788 1.4858946 -27.866315 -388.64585 0 246700 -388.64597 -388.64597 -20.252897 -16.525706 -15.501541 -28.731444 -388.64597 0 246800 -388.64599 -388.64599 -2.6093677 -1.6603329 -1.2420975 -4.9256727 -388.64599 0 246900 -388.64599 -388.64599 0.209319 0.2986456 0.18003563 0.14927577 -388.64599 0 247000 -388.64599 -388.64599 0.42119318 0.5983265 0.46715778 0.19809525 -388.64599 0 247100 -388.64599 -388.64599 0.16877962 0.38385419 0.061551074 0.060933592 -388.64599 0 247200 -388.64599 -388.64599 0.0055351706 0.0091188227 -0.0023818756 0.0098685647 -388.64599 0 247300 -388.64599 -388.64599 0.00013559569 -0.00064927394 0.000706481 0.00034958002 -388.64599 0 247400 -388.64599 -388.64599 0.00081253681 0.00084450055 0.00090228362 0.00069082626 -388.64599 0 247500 -388.64599 -388.64599 8.8444099e-08 1.3325845e-06 6.482356e-07 -1.7154878e-06 -388.64599 0 247522 -388.64599 -388.64599 4.788964e-06 6.2765027e-06 9.53799e-06 -1.4476005e-06 -388.64599 0 Loop time of 1.36225 on 1 procs for 1069 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 = -388.64375922 -388.645992183 -388.645992183 Force two-norm initial, final = 0.403337 1.39563e-08 Force max component initial, final = 0.281448 1.15377e-08 Final line search alpha, max atom move = 1 1.15377e-08 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0054 | 1.0054 | 1.0054 | 0.0 | 73.80 Neigh | 0.17851 | 0.17851 | 0.17851 | 0.0 | 13.10 Comm | 0.041446 | 0.041446 | 0.041446 | 0.0 | 3.04 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.08 Other | | 0.1355 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 404 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247522 -388.66875 -388.66875 -165.07308 -216.31508 -11.249357 -267.6548 -388.66875 0 247600 -388.67233 -388.67233 -9.9232813 -7.027203 -11.342786 -11.399855 -388.67233 0 247700 -388.67241 -388.67241 6.4996267 6.9592002 5.3044675 7.2352125 -388.67241 0 247800 -388.67241 -388.67241 0.79551123 -0.94268802 -0.12965523 3.4588769 -388.67241 0 247900 -388.67241 -388.67241 -1.7612416 -1.4518189 -1.9343344 -1.8975716 -388.67241 0 248000 -388.67241 -388.67241 -0.014665986 -0.015584451 -0.012009801 -0.016403705 -388.67241 0 248074 -388.67241 -388.67241 5.1142997e-05 1.9888044e-06 0.00036962966 -0.00021818947 -388.67241 0 Loop time of 0.637298 on 1 procs for 552 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 = -388.668754668 -388.672414924 -388.672414924 Force two-norm initial, final = 0.434183 2.18826e-06 Force max component initial, final = 0.323816 6.08294e-07 Final line search alpha, max atom move = 1 6.08294e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45804 | 0.45804 | 0.45804 | 0.0 | 71.87 Neigh | 0.087833 | 0.087833 | 0.087833 | 0.0 | 13.78 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 3.58 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.06785 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 178 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 : 248074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248074 -388.7072 -388.7072 -196.20813 -200.85325 -35.947552 -351.82358 -388.7072 0 248100 -388.71107 -388.71107 6.3196149 -48.417811 69.303405 -1.9267487 -388.71107 0 248200 -388.71209 -388.71209 35.080761 41.554948 40.261249 23.426087 -388.71209 0 248300 -388.71226 -388.71226 -6.0426447 4.7396029 -1.4246892 -21.442848 -388.71226 0 248400 -388.7123 -388.7123 -3.9582105 -2.3689074 -0.74464505 -8.7610791 -388.7123 0 248500 -388.71231 -388.71231 0.027434823 -0.13027821 -0.20457079 0.41715347 -388.71231 0 248600 -388.71231 -388.71231 0.14902221 0.11670538 0.154742 0.17561925 -388.71231 0 248697 -388.71231 -388.71231 -0.030248518 -0.045338427 -0.027136122 -0.018271004 -388.71231 0 Loop time of 1.30962 on 1 procs for 623 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 = -388.707196084 -388.712309823 -388.712309823 Force two-norm initial, final = 0.512614 8.42322e-05 Force max component initial, final = 0.425343 5.4773e-05 Final line search alpha, max atom move = 1 5.4773e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79781 | 0.79781 | 0.79781 | 0.0 | 60.92 Neigh | 0.34266 | 0.34266 | 0.34266 | 0.0 | 26.16 Comm | 0.051012 | 0.051012 | 0.051012 | 0.0 | 3.90 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.05 Other | | 0.1173 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 432 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248697 -388.7649 -388.7649 -259.76215 -198.13864 -49.118518 -532.02929 -388.7649 0 248700 -388.76696 -388.76696 709.6843 743.78215 487.91986 897.3509 -388.76696 0 248800 -388.7724 -388.7724 6.6681614 12.465737 4.2264944 3.3122531 -388.7724 0 248900 -388.77246 -388.77246 10.696696 5.7034724 10.496508 15.890108 -388.77246 0 249000 -388.77247 -388.77247 -1.5794077 -1.5992311 -1.3043045 -1.8346875 -388.77247 0 249100 -388.77247 -388.77247 -0.15575582 -0.1117468 -0.18890689 -0.16661377 -388.77247 0 249145 -388.77247 -388.77247 0.014532919 0.034557397 0.021279721 -0.01223836 -388.77247 0 Loop time of 0.787867 on 1 procs for 448 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 = -388.764902658 -388.772465853 -388.772465853 Force two-norm initial, final = 0.712598 7.38658e-05 Force max component initial, final = 0.642684 4.17088e-05 Final line search alpha, max atom move = 1 4.17088e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59721 | 0.59721 | 0.59721 | 0.0 | 75.80 Neigh | 0.08377 | 0.08377 | 0.08377 | 0.0 | 10.63 Comm | 0.030105 | 0.030105 | 0.030105 | 0.0 | 3.82 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.06 Other | | 0.07625 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 249145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249145 -388.84793 -388.84793 -272.09936 -103.81936 -35.682777 -676.79594 -388.84793 0 249200 -388.856 -388.856 44.861628 107.03897 -21.543957 49.089867 -388.856 0 249300 -388.85652 -388.85652 -4.6810022 1.3224281 -5.1005083 -10.264926 -388.85652 0 249400 -388.85652 -388.85652 -1.8549863 -2.398964 -2.8046222 -0.36137262 -388.85652 0 249500 -388.85653 -388.85653 -0.011663158 0.14510847 0.14981609 -0.32991403 -388.85653 0 249600 -388.85653 -388.85653 -0.41596741 -0.31392296 -0.029065533 -0.90491375 -388.85653 0 249700 -388.85653 -388.85653 0.19143202 0.22700916 0.30680894 0.040477966 -388.85653 0 249800 -388.85653 -388.85653 0.016855982 0.068441132 0.17596553 -0.19383872 -388.85653 0 249900 -388.85653 -388.85653 -0.0077329356 -0.059894677 0.039974608 -0.0032787377 -388.85653 0 250000 -388.85653 -388.85653 -0.0014220379 -0.0014963782 -0.00056872285 -0.0022010127 -388.85653 0 250017 -388.85653 -388.85653 0.0004794944 0.0004939173 0.00048579191 0.00045877399 -388.85653 0 Loop time of 0.876694 on 1 procs for 872 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 = -388.847926825 -388.856527837 -388.856527837 Force two-norm initial, final = 0.856711 1.0523e-06 Force max component initial, final = 0.816815 5.95575e-07 Final line search alpha, max atom move = 1 5.95575e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68098 | 0.68098 | 0.68098 | 0.0 | 77.68 Neigh | 0.080878 | 0.080878 | 0.080878 | 0.0 | 9.23 Comm | 0.041454 | 0.041454 | 0.041454 | 0.0 | 4.73 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.11 Other | | 0.07221 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15495 Ave neighs/atom = 133.578 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250017 -388.95029 -388.95029 -227.15532 -2.137349 1.0941779 -680.42279 -388.95029 0 250100 -388.95748 -388.95748 34.882964 57.989761 -8.3906814 55.049813 -388.95748 0 250200 -388.95762 -388.95762 -0.37307058 -0.6161214 -0.3478575 -0.15523285 -388.95762 0 250300 -388.95763 -388.95763 -0.40456543 -0.26759856 -0.73551248 -0.21058526 -388.95763 0 250400 -388.95763 -388.95763 -0.21832404 -0.63208137 0.66091373 -0.68380447 -388.95763 0 250500 -388.95763 -388.95763 -0.020590024 -0.035756828 -0.014665279 -0.011347966 -388.95763 0 250600 -388.95763 -388.95763 -0.017201882 -0.012679036 -0.02261895 -0.01630766 -388.95763 0 250700 -388.95763 -388.95763 -0.0010162989 -0.00069922603 -0.0014343455 -0.00091532508 -388.95763 0 250800 -388.95763 -388.95763 6.0291217e-07 6.333531e-07 -1.200044e-07 1.2953878e-06 -388.95763 0 250875 -388.95763 -388.95763 8.3425763e-10 4.2504748e-09 1.2434254e-08 -1.4181956e-08 -388.95763 0 Loop time of 0.749119 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950290842 -388.957626197 -388.957626197 Force two-norm initial, final = 0.853122 2.48026e-11 Force max component initial, final = 0.820566 1.71089e-11 Final line search alpha, max atom move = 1 1.71089e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59929 | 0.59929 | 0.59929 | 0.0 | 80.00 Neigh | 0.046579 | 0.046579 | 0.046579 | 0.0 | 6.22 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 3.52 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.12 Other | | 0.07582 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 250875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250875 -389.06072 -389.06072 -206.71351 21.999907 8.1170412 -650.25747 -389.06072 0 250900 -389.06664 -389.06664 -1.7954099 7.4207488 -9.8227196 -2.984259 -389.06664 0 251000 -389.06725 -389.06725 5.2711242 6.1748592 3.9670921 5.6714215 -389.06725 0 251100 -389.06726 -389.06726 -0.39065904 -0.75629794 -0.41367519 -0.002003974 -389.06726 0 251200 -389.06726 -389.06726 -0.154275 -0.44687412 -0.42264062 0.40668974 -389.06726 0 251300 -389.06726 -389.06726 -0.04140625 0.080475381 -0.27872875 0.074034621 -389.06726 0 251395 -389.06726 -389.06726 0.0026413265 0.0024801434 0.0026377442 0.0028060918 -389.06726 0 Loop time of 0.826325 on 1 procs for 520 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060719659 -389.067258421 -389.067258421 Force two-norm initial, final = 0.821038 6.85334e-06 Force max component initial, final = 0.783781 3.38351e-06 Final line search alpha, max atom move = 1 3.38351e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64838 | 0.64838 | 0.64838 | 0.0 | 78.47 Neigh | 0.031834 | 0.031834 | 0.031834 | 0.0 | 3.85 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 3.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.012118 | 0.012118 | 0.012118 | 0.0 | 1.47 Other | | 0.1015 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 251395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251395 -389.17145 -389.17145 -193.70441 18.87273 -5.2440055 -594.74196 -389.17145 0 251400 -389.17532 -389.17532 66.264245 -65.908422 2.5154697 262.18569 -389.17532 0 251500 -389.17697 -389.17697 -1.3522535 -2.8248488 3.2969085 -4.5288202 -389.17697 0 251600 -389.17697 -389.17697 -0.59985307 -1.0767559 -0.32076766 -0.40203569 -389.17697 0 251700 -389.17697 -389.17697 -0.045940335 0.40528974 -0.3344837 -0.20862705 -389.17697 0 251800 -389.17697 -389.17697 -0.44949972 -0.25223513 -0.62483236 -0.47143167 -389.17697 0 251900 -389.17697 -389.17697 0.029892321 0.14642087 0.043666627 -0.10041053 -389.17697 0 252000 -389.17697 -389.17697 -0.0028622031 -0.03650569 0.017114231 0.01080485 -389.17697 0 252100 -389.17697 -389.17697 1.9643451e-05 0.0012476102 0.002405082 -0.0035937618 -389.17697 0 252200 -389.17697 -389.17697 0.00028779529 0.00051081118 0.00010467564 0.00024789904 -389.17697 0 252300 -389.17697 -389.17697 2.3864011e-08 -1.641036e-07 5.2616865e-08 1.8307876e-07 -389.17697 0 252361 -389.17697 -389.17697 -3.0253258e-09 -7.1073418e-09 2.179235e-09 -4.1478706e-09 -389.17697 0 Loop time of 1.1648 on 1 procs for 966 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 = -389.171445937 -389.176974629 -389.176974629 Force two-norm initial, final = 0.754945 1.47996e-11 Force max component initial, final = 0.716596 8.55851e-12 Final line search alpha, max atom move = 1 8.55851e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93388 | 0.93388 | 0.93388 | 0.0 | 80.18 Neigh | 0.040011 | 0.040011 | 0.040011 | 0.0 | 3.44 Comm | 0.041017 | 0.041017 | 0.041017 | 0.0 | 3.52 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.09 Other | | 0.1486 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 252361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252361 -389.27395 -389.27395 -211.16286 -30.907077 -31.829695 -570.75181 -389.27395 0 252400 -389.27878 -389.27878 -0.43030385 7.8930934 -2.0611439 -7.122861 -389.27878 0 252500 -389.27899 -389.27899 1.5877144 -0.30005375 4.2241542 0.8390428 -389.27899 0 252600 -389.27899 -389.27899 0.49374128 1.1319841 0.78248713 -0.43324743 -389.27899 0 252700 -389.27899 -389.27899 0.1228042 0.30118397 0.15478487 -0.08755625 -389.27899 0 252800 -389.27899 -389.27899 0.0030452383 -0.0028089109 0.012727812 -0.00078318623 -389.27899 0 252900 -389.27899 -389.27899 0.014281048 0.0035745732 0.034508637 0.0047599328 -389.27899 0 253000 -389.27899 -389.27899 0.00096962498 -0.0014630649 0.0018469117 0.0025250281 -389.27899 0 253100 -389.27899 -389.27899 -9.3131534e-08 -3.2353507e-07 9.9128307e-07 -9.471426e-07 -389.27899 0 253200 -389.27899 -389.27899 3.0233165e-07 3.5931848e-07 5.6600122e-07 -1.8324765e-08 -389.27899 0 253283 -389.27899 -389.27899 2.2071893e-09 4.7666712e-09 4.0826406e-09 -2.2277441e-09 -389.27899 0 Loop time of 0.713743 on 1 procs for 922 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27395361 -389.278990984 -389.278990984 Force two-norm initial, final = 0.725231 1.05255e-11 Force max component initial, final = 0.687484 5.73833e-12 Final line search alpha, max atom move = 1 5.73833e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59076 | 0.59076 | 0.59076 | 0.0 | 82.77 Neigh | 0.027043 | 0.027043 | 0.027043 | 0.0 | 3.79 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 3.33 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.12 Other | | 0.07113 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 253283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253283 -389.36375 -389.36375 -242.47173 -118.41012 -52.315517 -556.68955 -389.36375 0 253300 -389.3678 -389.3678 -3.9504771 -6.7434118 -12.005229 6.8972093 -389.3678 0 253400 -389.3684 -389.3684 -0.7813026 4.5783434 0.29013504 -7.2123863 -389.3684 0 253500 -389.3684 -389.3684 -0.098254908 -0.56392753 1.1043992 -0.83523638 -389.3684 0 253600 -389.3684 -389.3684 0.1741044 0.2013878 0.13632572 0.1845997 -389.3684 0 253700 -389.3684 -389.3684 -0.010771832 -0.0098713295 -0.0083520051 -0.014092162 -389.3684 0 253800 -389.3684 -389.3684 -0.00010708354 -9.440997e-05 -5.2405772e-05 -0.00017443489 -389.3684 0 253900 -389.3684 -389.3684 -1.2329464e-08 -4.9483579e-07 5.8213548e-07 -1.2428808e-07 -389.3684 0 254000 -389.3684 -389.3684 6.9940002e-10 2.1348229e-09 1.267777e-09 -1.3043998e-09 -389.3684 0 254077 -389.3684 -389.3684 2.499017e-09 1.0345874e-09 -3.4619553e-10 6.8086592e-09 -389.3684 0 Loop time of 0.830103 on 1 procs for 794 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363748467 -389.368402646 -389.368402646 Force two-norm initial, final = 0.719307 8.34921e-12 Force max component initial, final = 0.670337 8.20063e-12 Final line search alpha, max atom move = 1 8.20063e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72733 | 0.72733 | 0.72733 | 0.0 | 87.62 Neigh | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.70 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 2.40 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.05958 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 254077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254077 -389.43708 -389.43708 -225.85393 -157.68068 -42.25853 -477.62259 -389.43708 0 254100 -389.44022 -389.44022 44.648671 15.389088 16.972109 101.58482 -389.44022 0 254200 -389.4405 -389.4405 11.08659 20.362428 15.415276 -2.5179347 -389.4405 0 254300 -389.44051 -389.44051 -0.022092092 -0.82574929 0.62037374 0.13909927 -389.44051 0 254400 -389.44051 -389.44051 0.20293367 0.56863178 0.41046414 -0.37029493 -389.44051 0 254500 -389.44051 -389.44051 0.078200876 0.15568201 -0.10722458 0.1861452 -389.44051 0 254600 -389.44051 -389.44051 -0.00017409023 -0.00017749226 3.767366e-05 -0.00038245209 -389.44051 0 254700 -389.44051 -389.44051 3.6963614e-08 2.1137073e-07 -5.5237988e-07 4.5189999e-07 -389.44051 0 254800 -389.44051 -389.44051 7.5804891e-08 -5.680258e-07 2.4223342e-07 5.5320705e-07 -389.44051 0 254900 -389.44051 -389.44051 1.5066514e-09 6.6667057e-09 -9.4609327e-09 7.3141811e-09 -389.44051 0 254903 -389.44051 -389.44051 -2.2467492e-10 -6.5296364e-10 -1.2501797e-09 1.2291185e-09 -389.44051 0 Loop time of 0.649515 on 1 procs for 826 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 = -389.437082952 -389.440507148 -389.440507148 Force two-norm initial, final = 0.632623 3.05412e-12 Force max component initial, final = 0.574923 1.50422e-12 Final line search alpha, max atom move = 1 1.50422e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53443 | 0.53443 | 0.53443 | 0.0 | 82.28 Neigh | 0.030887 | 0.030887 | 0.030887 | 0.0 | 4.76 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 3.27 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.12 Other | | 0.06204 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254903 -389.48871 -389.48871 -161.91863 -172.17242 -8.7024574 -304.881 -389.48871 0 255000 -389.49028 -389.49028 3.5129073 1.3235893 -0.15409147 9.369224 -389.49028 0 255100 -389.4903 -389.4903 -1.6198604 -0.68965701 -0.70793039 -3.4619939 -389.4903 0 255200 -389.4903 -389.4903 0.60260422 0.53900687 0.5506189 0.71818688 -389.4903 0 255300 -389.4903 -389.4903 -0.03171049 0.016798086 -0.047053713 -0.064875843 -389.4903 0 255400 -389.4903 -389.4903 -0.0010322235 0.016170401 0.0053297886 -0.02459686 -389.4903 0 255500 -389.4903 -389.4903 4.1941783e-05 4.1276111e-05 3.8911236e-05 4.5638003e-05 -389.4903 0 255600 -389.4903 -389.4903 -7.636629e-08 -9.8724174e-08 -1.386079e-07 8.233201e-09 -389.4903 0 255694 -389.4903 -389.4903 7.7677413e-10 4.9367369e-10 -1.452487e-08 1.6361519e-08 -389.4903 0 Loop time of 0.687444 on 1 procs for 791 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 = -389.488705602 -389.490296502 -389.490296502 Force two-norm initial, final = 0.439217 3.29497e-11 Force max component initial, final = 0.366872 1.96898e-11 Final line search alpha, max atom move = 1 1.96898e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53363 | 0.53363 | 0.53363 | 0.0 | 77.63 Neigh | 0.066607 | 0.066607 | 0.066607 | 0.0 | 9.69 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 3.43 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.11 Other | | 0.06271 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255694 -389.51491 -389.51491 -56.934892 -142.46374 42.867479 -71.208412 -389.51491 0 255700 -389.51506 -389.51506 -33.678866 -11.866027 -55.360704 -33.809868 -389.51506 0 255800 -389.5151 -389.5151 -0.13117728 -0.12803547 -0.15352095 -0.11197541 -389.5151 0 255900 -389.5151 -389.5151 -1.1999551e-05 5.154053e-05 -0.00014715626 5.9617075e-05 -389.5151 0 256000 -389.5151 -389.5151 -1.6860334e-07 -1.6096719e-07 1.0510076e-07 -4.499436e-07 -389.5151 0 256100 -389.5151 -389.5151 1.7782752e-09 -1.4945904e-09 9.179296e-09 -2.34988e-09 -389.5151 0 256200 -389.5151 -389.5151 2.6454345e-09 6.9508337e-09 -3.4524768e-10 1.3307176e-09 -389.5151 0 256243 -389.5151 -389.5151 -8.9387314e-11 1.1726764e-09 -3.0704766e-09 1.6296383e-09 -389.5151 0 Loop time of 0.412337 on 1 procs for 549 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 = -389.514906618 -389.515096565 -389.515096565 Force two-norm initial, final = 0.203826 4.73244e-12 Force max component initial, final = 0.171392 3.69319e-12 Final line search alpha, max atom move = 1 3.69319e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35183 | 0.35183 | 0.35183 | 0.0 | 85.33 Neigh | 0.0040557 | 0.0040557 | 0.0040557 | 0.0 | 0.98 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 3.25 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.14 Other | | 0.04239 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 256243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256243 -389.51635 -389.51635 61.16314 -64.112292 92.098542 155.50317 -389.51635 0 256300 -389.51655 -389.51655 -1.7837797 1.5340859 -7.4236546 0.53822947 -389.51655 0 256400 -389.51656 -389.51656 0.068901167 0.54769743 -0.11240896 -0.22858496 -389.51656 0 256500 -389.51656 -389.51656 0.004950822 0.013559927 -0.0054835722 0.006776111 -389.51656 0 256600 -389.51656 -389.51656 0.00038218307 0.0077498838 -0.005851886 -0.00075144864 -389.51656 0 256700 -389.51656 -389.51656 -8.3026387e-07 -5.0085002e-06 1.8485392e-06 6.6916944e-07 -389.51656 0 256800 -389.51656 -389.51656 -3.0869905e-07 -1.1939453e-07 -4.933186e-07 -3.1338402e-07 -389.51656 0 256900 -389.51656 -389.51656 3.0665338e-09 3.3386155e-09 2.1255566e-09 3.7354293e-09 -389.51656 0 256919 -389.51656 -389.51656 -8.3844373e-09 2.9246895e-10 -1.900038e-08 -6.4454004e-09 -389.51656 0 Loop time of 0.595628 on 1 procs for 676 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 = -389.516348003 -389.51655766 -389.51655766 Force two-norm initial, final = 0.233745 2.42687e-11 Force max component initial, final = 0.187065 2.28564e-11 Final line search alpha, max atom move = 1 2.28564e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51122 | 0.51122 | 0.51122 | 0.0 | 85.83 Neigh | 0.012673 | 0.012673 | 0.012673 | 0.0 | 2.13 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 2.87 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.11 Other | | 0.0538 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 256919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256919 -389.4973 -389.4973 116.28306 -15.31734 109.71299 254.45354 -389.4973 0 257000 -389.49799 -389.49799 1.4521331 -0.8770837 0.63086284 4.6026202 -389.49799 0 257100 -389.498 -389.498 1.747049 5.6443115 0.43873896 -0.84190352 -389.498 0 257200 -389.498 -389.498 1.3543828 0.030522544 1.143324 2.889302 -389.498 0 257300 -389.498 -389.498 -0.0068430195 0.0040415348 -0.15233361 0.12776302 -389.498 0 257400 -389.498 -389.498 0.054427086 0.072500991 0.067644247 0.023136021 -389.498 0 257500 -389.498 -389.498 -0.0014307747 0.0019641286 -0.0021216694 -0.0041347833 -389.498 0 257600 -389.498 -389.498 -0.0028901138 -0.0054433579 -0.0041907777 0.00096379425 -389.498 0 257700 -389.498 -389.498 -3.5254749e-06 -4.1577639e-06 -2.9326436e-06 -3.4860172e-06 -389.498 0 257760 -389.498 -389.498 -3.8515317e-07 1.6589894e-06 -1.0308328e-07 -2.7113657e-06 -389.498 0 Loop time of 0.797147 on 1 procs for 841 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 = -389.497302988 -389.498001006 -389.498001006 Force two-norm initial, final = 0.344439 4.14445e-09 Force max component initial, final = 0.306121 3.26163e-09 Final line search alpha, max atom move = 1 3.26163e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69449 | 0.69449 | 0.69449 | 0.0 | 87.12 Neigh | 0.016402 | 0.016402 | 0.016402 | 0.0 | 2.06 Comm | 0.021036 | 0.021036 | 0.021036 | 0.0 | 2.64 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.06429 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257760 -389.45573 -389.45573 74.866138 17.404854 34.09405 173.09951 -389.45573 0 257800 -389.45637 -389.45637 12.260289 18.599943 3.3255328 14.855391 -389.45637 0 257900 -389.45638 -389.45638 0.068343825 0.16266936 -0.04781807 0.09018019 -389.45638 0 258000 -389.45638 -389.45638 0.0018244982 0.0055109097 -0.0012036952 0.00116628 -389.45638 0 258100 -389.45638 -389.45638 0.0032024957 0.0027935668 0.0039648573 0.002849063 -389.45638 0 258200 -389.45638 -389.45638 -4.0813974e-06 -3.4686944e-06 -5.0959759e-06 -3.6795221e-06 -389.45638 0 258300 -389.45638 -389.45638 1.1600528e-09 5.2558264e-09 2.3384638e-09 -4.1141317e-09 -389.45638 0 258311 -389.45638 -389.45638 5.8565318e-09 5.6590878e-09 3.5695486e-09 8.3409589e-09 -389.45638 0 Loop time of 0.42384 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455727217 -389.456378295 -389.456378295 Force two-norm initial, final = 0.233415 1.31331e-11 Force max component initial, final = 0.208275 1.00354e-11 Final line search alpha, max atom move = 1 1.00354e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35789 | 0.35789 | 0.35789 | 0.0 | 84.44 Neigh | 0.0092678 | 0.0092678 | 0.0092678 | 0.0 | 2.19 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.12 Other | | 0.04238 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 258311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258311 -389.41375 -389.41375 142.9546 16.647747 92.531749 319.68431 -389.41375 0 258400 -389.41513 -389.41513 -3.3025747 -1.02566 -2.0550212 -6.827043 -389.41513 0 258500 -389.41514 -389.41514 -0.12933876 -0.62628595 -0.95534104 1.1936107 -389.41514 0 258600 -389.41514 -389.41514 0.032034023 0.4668434 -0.39552803 0.024786701 -389.41514 0 258700 -389.41514 -389.41514 0.048062968 0.065901283 0.054055197 0.024232423 -389.41514 0 258800 -389.41514 -389.41514 8.9537398e-06 0.00010160424 -0.00020945156 0.00013470854 -389.41514 0 258900 -389.41514 -389.41514 -1.5047906e-05 -1.4456481e-05 -1.5005262e-05 -1.5681974e-05 -389.41514 0 259000 -389.41514 -389.41514 1.2919358e-07 -3.5040947e-08 5.1325142e-07 -9.0629749e-08 -389.41514 0 259070 -389.41514 -389.41514 1.645069e-08 8.7972316e-09 -1.9558428e-09 4.2510681e-08 -389.41514 0 Loop time of 0.98718 on 1 procs for 759 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 = -389.413746077 -389.415137129 -389.415137129 Force two-norm initial, final = 0.422345 9.07988e-11 Force max component initial, final = 0.38468 5.11489e-11 Final line search alpha, max atom move = 1 5.11489e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8203 | 0.8203 | 0.8203 | 0.0 | 83.10 Neigh | 0.016987 | 0.016987 | 0.016987 | 0.0 | 1.72 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.07 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.1286 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259070 -389.36211 -389.36211 108.56391 -32.474954 75.900301 282.26637 -389.36211 0 259100 -389.36341 -389.36341 4.720912 1.4893566 7.4969796 5.1763999 -389.36341 0 259200 -389.36344 -389.36344 -2.8569176 -3.2061877 -2.7169482 -2.6476168 -389.36344 0 259300 -389.36345 -389.36345 -1.1044706 -0.74602526 -0.81928617 -1.7481003 -389.36345 0 259400 -389.36345 -389.36345 0.23482304 0.60845831 3.0411556 -2.9451448 -389.36345 0 259500 -389.36345 -389.36345 -0.072136876 -0.076340103 -0.058046913 -0.082023613 -389.36345 0 259600 -389.36345 -389.36345 2.3925755e-05 6.4778121e-05 4.8464829e-05 -4.1465685e-05 -389.36345 0 259700 -389.36345 -389.36345 4.4978112e-06 -7.4329048e-06 3.1885488e-05 -1.095915e-05 -389.36345 0 259800 -389.36345 -389.36345 6.5783475e-08 1.5310585e-07 1.4427586e-08 2.9816987e-08 -389.36345 0 259887 -389.36345 -389.36345 3.6122901e-09 1.333555e-08 -3.0342251e-09 5.3554563e-10 -389.36345 0 Loop time of 0.807262 on 1 procs for 817 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362105673 -389.363452253 -389.363452253 Force two-norm initial, final = 0.379052 1.74605e-11 Force max component initial, final = 0.339706 1.6053e-11 Final line search alpha, max atom move = 1 1.6053e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68995 | 0.68995 | 0.68995 | 0.0 | 85.47 Neigh | 0.016946 | 0.016946 | 0.016946 | 0.0 | 2.10 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 2.89 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.11 Other | | 0.07595 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 259887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259887 -389.30613 -389.30613 102.86261 -21.306389 51.803971 278.09024 -389.30613 0 259900 -389.30731 -389.30731 61.069156 32.762967 66.414953 84.029547 -389.30731 0 260000 -389.30741 -389.30741 -1.5619048 -3.5116746 2.5152797 -3.6893195 -389.30741 0 260100 -389.30741 -389.30741 0.46008547 0.55016029 0.51271068 0.31738543 -389.30741 0 260200 -389.30742 -389.30742 -0.082133239 -0.37359194 0.096085277 0.031106946 -389.30742 0 260300 -389.30742 -389.30742 7.4190596e-05 -0.00044760601 0.00011320884 0.00055696896 -389.30742 0 260400 -389.30742 -389.30742 5.314331e-05 6.1249861e-06 9.0144694e-05 6.316025e-05 -389.30742 0 260500 -389.30742 -389.30742 -5.125641e-07 -5.6655053e-07 -5.9628968e-07 -3.7485208e-07 -389.30742 0 260600 -389.30742 -389.30742 5.1821444e-09 -9.9812138e-09 1.9072055e-08 6.4555918e-09 -389.30742 0 260624 -389.30742 -389.30742 -3.8694966e-09 8.1566447e-09 -1.4476873e-08 -5.2882618e-09 -389.30742 0 Loop time of 0.635142 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306133726 -389.30741505 -389.30741505 Force two-norm initial, final = 0.365564 2.20537e-11 Force max component initial, final = 0.334719 1.74277e-11 Final line search alpha, max atom move = 1 1.74277e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52542 | 0.52542 | 0.52542 | 0.0 | 82.72 Neigh | 0.022941 | 0.022941 | 0.022941 | 0.0 | 3.61 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 3.27 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.13 Other | | 0.06501 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260624 -389.25286 -389.25286 149.15097 81.978542 29.19766 336.2767 -389.25286 0 260700 -389.25424 -389.25424 0.39113141 -2.1878111 -3.3591819 6.7203872 -389.25424 0 260800 -389.25425 -389.25425 -0.65914007 -2.0409627 -1.6445507 1.7080932 -389.25425 0 260900 -389.25425 -389.25425 -1.2616534 -1.0894934 -1.1479609 -1.5475059 -389.25425 0 260997 -389.25425 -389.25425 -0.043387498 -0.041006635 -0.039646285 -0.049509574 -389.25425 0 Loop time of 0.356376 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252858763 -389.254251811 -389.254251811 Force two-norm initial, final = 0.436597 0.000204596 Force max component initial, final = 0.404802 5.95931e-05 Final line search alpha, max atom move = 1 5.95931e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26036 | 0.26036 | 0.26036 | 0.0 | 73.06 Neigh | 0.050417 | 0.050417 | 0.050417 | 0.0 | 14.15 Comm | 0.013068 | 0.013068 | 0.013068 | 0.0 | 3.67 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.03208 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 114 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 : 260997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260997 -389.20805 -389.20805 170.21838 135.28765 23.950608 351.41689 -389.20805 0 261000 -389.20821 -389.20821 246.22769 201.13536 234.67704 302.87067 -389.20821 0 261100 -389.20916 -389.20916 0.019987575 1.4715323 1.3865447 -2.7981143 -389.20916 0 261200 -389.20916 -389.20916 -0.052330011 -0.037823101 -0.059405202 -0.059761731 -389.20916 0 261300 -389.20916 -389.20916 4.842967e-05 -0.00019438585 0.00011966867 0.00022000619 -389.20916 0 261400 -389.20916 -389.20916 -2.09044e-08 5.718783e-07 -6.9939817e-07 6.4806672e-08 -389.20916 0 261500 -389.20916 -389.20916 1.158614e-08 -5.1095695e-08 5.7845428e-08 2.8008688e-08 -389.20916 0 261524 -389.20916 -389.20916 3.3949888e-09 3.3343954e-09 4.9615218e-09 1.8890493e-09 -389.20916 0 Loop time of 0.574832 on 1 procs for 527 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208049553 -389.209158304 -389.209158304 Force two-norm initial, final = 0.464733 1.02504e-11 Force max component initial, final = 0.423106 5.97622e-12 Final line search alpha, max atom move = 1 5.97622e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47955 | 0.47955 | 0.47955 | 0.0 | 83.42 Neigh | 0.025705 | 0.025705 | 0.025705 | 0.0 | 4.47 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 2.60 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05395 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261524 -389.17417 -389.17417 172.85221 153.48275 21.745205 343.32868 -389.17417 0 261600 -389.17494 -389.17494 -0.86956238 -0.71080205 -4.7050391 2.8071541 -389.17494 0 261700 -389.17495 -389.17495 -1.2386595 -0.83866165 -0.59090192 -2.286415 -389.17495 0 261800 -389.17495 -389.17495 -0.46867438 0.088544913 -0.7798161 -0.71475195 -389.17495 0 261900 -389.17495 -389.17495 0.09039157 0.030715984 0.1635968 0.076861924 -389.17495 0 261948 -389.17495 -389.17495 0.11071185 0.098411348 0.097023272 0.13670094 -389.17495 0 Loop time of 0.417585 on 1 procs for 424 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174166613 -389.174953748 -389.174953748 Force two-norm initial, final = 0.458995 0.000244737 Force max component initial, final = 0.41346 0.000164614 Final line search alpha, max atom move = 1 0.000164614 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34471 | 0.34471 | 0.34471 | 0.0 | 82.55 Neigh | 0.023985 | 0.023985 | 0.023985 | 0.0 | 5.74 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 2.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.11 Other | | 0.03595 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 261948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261948 -389.15078 -389.15078 185.71538 168.67182 28.707306 359.76701 -389.15078 0 262000 -389.15147 -389.15147 -0.038328459 1.3974777 -1.3233744 -0.1890887 -389.15147 0 262100 -389.15151 -389.15151 0.051002756 -0.034732049 0.43703363 -0.24929332 -389.15151 0 262200 -389.15151 -389.15151 -0.045969881 -0.048240319 -0.046980901 -0.042688422 -389.15151 0 262258 -389.15151 -389.15151 2.0296729e-05 -6.1896111e-05 0.00018250358 -5.9717279e-05 -389.15151 0 Loop time of 0.366238 on 1 procs for 310 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 = -389.150778752 -389.151506847 -389.151506847 Force two-norm initial, final = 0.483395 9.5315e-07 Force max component initial, final = 0.433352 2.29817e-07 Final line search alpha, max atom move = 1 2.29817e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27006 | 0.27006 | 0.27006 | 0.0 | 73.74 Neigh | 0.049165 | 0.049165 | 0.049165 | 0.0 | 13.42 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 5.67 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.09 Other | | 0.02588 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 262258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262258 -389.13636 -389.13636 166.57436 103.29358 31.458565 364.97092 -389.13636 0 262300 -389.13696 -389.13696 2.2385206 2.9289787 3.1241297 0.6624533 -389.13696 0 262400 -389.13703 -389.13703 0.088924889 -0.94623008 1.4609286 -0.24792391 -389.13703 0 262500 -389.13703 -389.13703 0.021913173 0.0076764929 0.021611364 0.036451662 -389.13703 0 262600 -389.13703 -389.13703 -0.00050078613 -0.0010535796 0.00029172759 -0.00074050643 -389.13703 0 262700 -389.13703 -389.13703 -1.6670965e-07 -2.1439407e-07 -1.1941225e-07 -1.6632264e-07 -389.13703 0 262783 -389.13703 -389.13703 -1.6211079e-08 3.4114605e-08 -5.9119812e-08 -2.3628031e-08 -389.13703 0 Loop time of 0.581212 on 1 procs for 525 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 = -389.136362101 -389.13702991 -389.13702991 Force two-norm initial, final = 0.461007 9.05394e-11 Force max component initial, final = 0.439724 7.12555e-11 Final line search alpha, max atom move = 1 7.12555e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47622 | 0.47622 | 0.47622 | 0.0 | 81.94 Neigh | 0.036821 | 0.036821 | 0.036821 | 0.0 | 6.34 Comm | 0.016204 | 0.016204 | 0.016204 | 0.0 | 2.79 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.05125 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 262783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262783 -389.13039 -389.13039 135.7572 17.237417 29.85929 360.17489 -389.13039 0 262800 -389.13086 -389.13086 -1.3824265 4.1980613 0.29855666 -8.6438976 -389.13086 0 262900 -389.13102 -389.13102 -9.4107046 -7.8503225 -11.09215 -9.2896413 -389.13102 0 263000 -389.13102 -389.13102 0.028084641 0.026824774 0.027290549 0.0301386 -389.13102 0 263100 -389.13102 -389.13102 5.6783665e-05 7.0223506e-05 6.8064238e-05 3.206325e-05 -389.13102 0 263200 -389.13102 -389.13102 4.7386807e-09 -1.6970659e-07 2.3449702e-07 -5.0574396e-08 -389.13102 0 263300 -389.13102 -389.13102 1.6805927e-08 4.9775042e-08 8.0710856e-09 -7.4283465e-09 -389.13102 0 263351 -389.13102 -389.13102 4.0431649e-09 3.7901755e-09 3.2114194e-09 5.1278997e-09 -389.13102 0 Loop time of 0.456765 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130390891 -389.131018408 -389.131018408 Force two-norm initial, final = 0.437995 9.56778e-12 Force max component initial, final = 0.434037 6.17822e-12 Final line search alpha, max atom move = 1 6.17822e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37432 | 0.37432 | 0.37432 | 0.0 | 81.95 Neigh | 0.021282 | 0.021282 | 0.021282 | 0.0 | 4.66 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 3.44 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.12 Other | | 0.04473 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 54 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 : 263351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263351 -389.13406 -389.13406 114.93899 -27.327618 40.71483 331.42975 -389.13406 0 263400 -389.13456 -389.13456 10.546394 10.685671 32.463459 -11.509949 -389.13456 0 263500 -389.1346 -389.1346 3.4672245 0.75421712 2.8388431 6.8086133 -389.1346 0 263600 -389.1346 -389.1346 -0.51663017 -0.50380706 -0.52560433 -0.52047912 -389.1346 0 263700 -389.1346 -389.1346 -0.006415892 -0.0052836448 -0.19161735 0.17765332 -389.1346 0 263800 -389.1346 -389.1346 0.0022776308 0.0013768657 0.0044869774 0.00096904913 -389.1346 0 263900 -389.1346 -389.1346 -9.9364331e-06 -3.3330252e-05 -2.446282e-05 2.7983773e-05 -389.1346 0 264000 -389.1346 -389.1346 1.2136452e-07 1.7683314e-06 -9.9214331e-07 -4.1209448e-07 -389.1346 0 264100 -389.1346 -389.1346 1.2173262e-08 7.5140949e-09 1.8400384e-08 1.0605307e-08 -389.1346 0 264200 -389.1346 -389.1346 -3.8286686e-09 -7.6229621e-09 -4.389776e-09 5.2673222e-10 -389.1346 0 264300 -389.1346 -389.1346 -8.755016e-10 8.113802e-10 -9.0894234e-10 -2.5289427e-09 -389.1346 0 264310 -389.1346 -389.1346 -3.8489583e-10 4.4743573e-10 -4.8457646e-10 -1.1175468e-09 -389.1346 0 Loop time of 0.848574 on 1 procs for 959 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 = -389.134064792 -389.134597433 -389.134597433 Force two-norm initial, final = 0.405478 2.4286e-12 Force max component initial, final = 0.399468 1.34667e-12 Final line search alpha, max atom move = 1 1.34667e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70985 | 0.70985 | 0.70985 | 0.0 | 83.65 Neigh | 0.030094 | 0.030094 | 0.030094 | 0.0 | 3.55 Comm | 0.027193 | 0.027193 | 0.027193 | 0.0 | 3.20 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.12 Other | | 0.08017 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 264310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264310 -389.14819 -389.14819 79.171039 -70.395656 56.545652 251.36312 -389.14819 0 264400 -389.14852 -389.14852 -0.018086899 -0.032736195 0.13146973 -0.15299424 -389.14852 0 264500 -389.14852 -389.14852 0.010416291 -0.0020498916 0.019561626 0.01373714 -389.14852 0 264555 -389.14852 -389.14852 -0.0030545802 -0.012054871 0.010637681 -0.0077465501 -389.14852 0 Loop time of 0.223209 on 1 procs for 245 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 = -389.148187141 -389.148517391 -389.148517391 Force two-norm initial, final = 0.32421 6.04648e-05 Force max component initial, final = 0.303013 1.45363e-05 Final line search alpha, max atom move = 1 1.45363e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17621 | 0.17621 | 0.17621 | 0.0 | 78.94 Neigh | 0.017055 | 0.017055 | 0.017055 | 0.0 | 7.64 Comm | 0.0078347 | 0.0078347 | 0.0078347 | 0.0 | 3.51 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.13 Other | | 0.02178 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 264555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264555 -389.17002 -389.17002 27.482517 -113.16771 62.545198 133.07006 -389.17002 0 264600 -389.17031 -389.17031 0.82570414 0.62957401 2.3612705 -0.51373212 -389.17031 0 264700 -389.17031 -389.17031 -0.27506683 -0.21032004 -0.30188386 -0.31299658 -389.17031 0 264800 -389.17031 -389.17031 -0.039921172 -0.044558213 -0.04232365 -0.032881654 -389.17031 0 264900 -389.17031 -389.17031 -0.0097158219 -0.016622337 -0.014834047 0.0023089181 -389.17031 0 265000 -389.17031 -389.17031 -7.3521082e-05 -6.9087324e-05 -7.9952372e-05 -7.1523549e-05 -389.17031 0 265100 -389.17031 -389.17031 -3.9730161e-09 -2.010035e-08 3.3102506e-09 4.8710508e-09 -389.17031 0 265182 -389.17031 -389.17031 4.4915393e-08 4.1719549e-08 6.8567435e-08 2.4459194e-08 -389.17031 0 Loop time of 0.551091 on 1 procs for 627 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 = -389.170024175 -389.170313571 -389.170313571 Force two-norm initial, final = 0.231592 1.01344e-10 Force max component initial, final = 0.16043 8.26609e-11 Final line search alpha, max atom move = 1 8.26609e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46904 | 0.46904 | 0.46904 | 0.0 | 85.11 Neigh | 0.010907 | 0.010907 | 0.010907 | 0.0 | 1.98 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 3.13 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.05309 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 265182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265182 -389.19793 -389.19793 -16.369817 -125.28706 61.106962 15.070645 -389.19793 0 265200 -389.19844 -389.19844 9.4002485 -10.324372 26.180093 12.345025 -389.19844 0 265300 -389.19845 -389.19845 -0.28528586 -0.041757052 -0.79707819 -0.017022344 -389.19845 0 265400 -389.19845 -389.19845 0.1109082 0.32721791 0.24366734 -0.23816065 -389.19845 0 265500 -389.19845 -389.19845 -0.0079250518 -0.016300904 -0.0046017033 -0.0028725481 -389.19845 0 265600 -389.19845 -389.19845 -0.0023953576 -0.0024018013 -0.0023871394 -0.002397132 -389.19845 0 265700 -389.19845 -389.19845 -2.7415551e-07 -3.9673551e-06 4.5052484e-06 -1.3603599e-06 -389.19845 0 265800 -389.19845 -389.19845 -1.5006281e-08 -2.5371005e-08 -9.9538184e-09 -9.694019e-09 -389.19845 0 265900 -389.19845 -389.19845 3.1056825e-08 1.6220567e-08 1.0922348e-07 -3.2273567e-08 -389.19845 0 266000 -389.19845 -389.19845 -1.8957825e-09 -9.8458658e-09 1.2708356e-08 -8.5498376e-09 -389.19845 0 266039 -389.19845 -389.19845 5.4422407e-10 1.5637891e-09 1.7653785e-10 -1.0765473e-10 -389.19845 0 Loop time of 0.801945 on 1 procs for 857 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 = -389.197932297 -389.198454079 -389.198454079 Force two-norm initial, final = 0.188718 2.77844e-12 Force max component initial, final = 0.151051 1.8857e-12 Final line search alpha, max atom move = 1 1.8857e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68612 | 0.68612 | 0.68612 | 0.0 | 85.56 Neigh | 0.010507 | 0.010507 | 0.010507 | 0.0 | 1.31 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.87 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.11 Other | | 0.08122 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 266039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266039 -389.23051 -389.23051 -50.898012 -118.41245 48.078342 -82.359928 -389.23051 0 266100 -389.2313 -389.2313 0.24953389 1.0465191 0.79304251 -1.09096 -389.2313 0 266200 -389.2313 -389.2313 0.044848329 -0.81908651 0.1338467 0.81978481 -389.2313 0 266300 -389.23131 -389.23131 0.45048897 0.9635956 -0.64127239 1.0291437 -389.23131 0 266400 -389.23131 -389.23131 -0.18227069 -0.19469992 -0.17087048 -0.18124168 -389.23131 0 266500 -389.23131 -389.23131 -6.2782516e-07 -0.00012994031 1.4985103e-05 0.00011307173 -389.23131 0 266600 -389.23131 -389.23131 1.3519362e-08 -5.845534e-07 5.0954594e-07 1.1556555e-07 -389.23131 0 266700 -389.23131 -389.23131 2.0658362e-09 1.3260503e-08 8.9559647e-09 -1.6018959e-08 -389.23131 0 266737 -389.23131 -389.23131 2.5489247e-09 5.4084201e-09 8.4952203e-09 -6.2568663e-09 -389.23131 0 Loop time of 0.651178 on 1 procs for 698 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 = -389.230510912 -389.231306807 -389.231306807 Force two-norm initial, final = 0.206887 1.47771e-11 Force max component initial, final = 0.142755 1.02388e-11 Final line search alpha, max atom move = 1 1.02388e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55733 | 0.55733 | 0.55733 | 0.0 | 85.59 Neigh | 0.011142 | 0.011142 | 0.011142 | 0.0 | 1.71 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 3.07 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.11 Other | | 0.06184 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 266737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266737 -389.26375 -389.26375 -69.485657 -94.718482 21.200463 -134.93895 -389.26375 0 266800 -389.26457 -389.26457 12.701495 21.627054 12.95096 3.5264718 -389.26457 0 266900 -389.26458 -389.26458 0.88152067 0.069445663 3.0076733 -0.43255696 -389.26458 0 267000 -389.26458 -389.26458 -0.32352916 0.4058179 -0.76644344 -0.60996192 -389.26458 0 267100 -389.26458 -389.26458 -0.092787054 1.103916 0.39421941 -1.7764965 -389.26458 0 267200 -389.26458 -389.26458 -0.027183931 -0.028823227 -0.028047953 -0.024680611 -389.26458 0 267281 -389.26458 -389.26458 -2.7357501e-05 2.4102787e-05 -3.8229832e-05 -6.7945458e-05 -389.26458 0 Loop time of 0.451564 on 1 procs for 544 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 = -389.263752731 -389.264579421 -389.264579421 Force two-norm initial, final = 0.219042 3.8396e-07 Force max component initial, final = 0.162661 9.00999e-08 Final line search alpha, max atom move = 1 9.00999e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37092 | 0.37092 | 0.37092 | 0.0 | 82.14 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 4.42 Comm | 0.015468 | 0.015468 | 0.015468 | 0.0 | 3.43 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04453 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 267281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267281 -389.29436 -389.29436 -66.05623 -48.887565 -4.3793371 -144.90179 -389.29436 0 267300 -389.29486 -389.29486 -0.90079248 6.8481152 -1.4439325 -8.1065602 -389.29486 0 267400 -389.29495 -389.29495 -0.53643867 -0.43600721 0.14345574 -1.3167645 -389.29495 0 267500 -389.29495 -389.29495 -0.057272838 0.3212961 0.099363119 -0.59247773 -389.29495 0 267600 -389.29495 -389.29495 0.0064424073 0.0042750448 0.0025864968 0.01246568 -389.29495 0 267700 -389.29495 -389.29495 0.00012304748 8.7215949e-05 9.3519321e-05 0.00018840717 -389.29495 0 267800 -389.29495 -389.29495 9.6756728e-08 9.3810846e-08 9.0772966e-08 1.0568637e-07 -389.29495 0 267900 -389.29495 -389.29495 6.9077643e-10 -9.6388366e-10 1.5870118e-09 1.4492012e-09 -389.29495 0 267940 -389.29495 -389.29495 -1.8864559e-09 -1.5144364e-09 1.833681e-10 -4.3282995e-09 -389.29495 0 Loop time of 0.634265 on 1 procs for 659 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 = -389.294363086 -389.294954295 -389.294954295 Force two-norm initial, final = 0.196083 6.00479e-12 Force max component initial, final = 0.174643 5.21711e-12 Final line search alpha, max atom move = 1 5.21711e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49124 | 0.49124 | 0.49124 | 0.0 | 77.45 Neigh | 0.053351 | 0.053351 | 0.053351 | 0.0 | 8.41 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 2.97 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.0699 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 267940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267940 -389.31829 -389.31829 -30.686258 35.401411 -14.002044 -113.45814 -389.31829 0 268000 -389.3185 -389.3185 1.070888 1.6736969 0.15181621 1.3871509 -389.3185 0 268100 -389.3185 -389.3185 -0.013876042 0.0021334542 -0.0034294236 -0.040332156 -389.3185 0 268200 -389.3185 -389.3185 -0.005548852 -0.0052889052 -0.0062039302 -0.0051537206 -389.3185 0 268300 -389.3185 -389.3185 5.1564312e-05 5.4634292e-05 5.5668352e-05 4.4390292e-05 -389.3185 0 268400 -389.3185 -389.3185 -6.6630364e-08 -6.5385473e-08 -7.1618862e-08 -6.2886757e-08 -389.3185 0 268500 -389.3185 -389.3185 -6.2183158e-10 5.1716219e-09 -5.9043724e-09 -1.1327442e-09 -389.3185 0 268600 -389.3185 -389.3185 4.1039177e-09 3.5294781e-09 1.1556905e-08 -2.7746296e-09 -389.3185 0 268604 -389.3185 -389.3185 3.8390951e-09 -1.6021574e-09 4.6256191e-09 8.4938236e-09 -389.3185 0 Loop time of 0.561559 on 1 procs for 664 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 = -389.318288001 -389.318504091 -389.318504091 Force two-norm initial, final = 0.148086 1.54668e-11 Force max component initial, final = 0.136724 1.02368e-11 Final line search alpha, max atom move = 1 1.02368e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47409 | 0.47409 | 0.47409 | 0.0 | 84.42 Neigh | 0.010269 | 0.010269 | 0.010269 | 0.0 | 1.83 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 3.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05846 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 268604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268604 -389.33088 -389.33088 5.2454075 110.05781 -9.7301118 -84.591477 -389.33088 0 268700 -389.33094 -389.33094 1.0683807 2.9264911 1.3210505 -1.0423995 -389.33094 0 268800 -389.33094 -389.33094 0.10894804 0.15308145 -0.053448885 0.22721156 -389.33094 0 268900 -389.33094 -389.33094 0.46341817 0.15066064 0.48263093 0.75696294 -389.33094 0 269000 -389.33094 -389.33094 6.0368028e-05 -0.0013671854 0.0004105014 0.0011377881 -389.33094 0 269100 -389.33094 -389.33094 -0.00030367682 -0.00025109872 -0.00033102895 -0.0003289028 -389.33094 0 269200 -389.33094 -389.33094 3.736174e-07 3.4162173e-07 5.2449999e-07 2.5473048e-07 -389.33094 0 269300 -389.33094 -389.33094 -4.0070001e-08 -3.0508631e-08 -2.6971925e-08 -6.2729447e-08 -389.33094 0 269374 -389.33094 -389.33094 -7.9696566e-09 -2.0468298e-09 -8.1597841e-09 -1.3702356e-08 -389.33094 0 Loop time of 1.0378 on 1 procs for 770 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 = -389.330883236 -389.330943617 -389.330943617 Force two-norm initial, final = 0.167929 1.97672e-11 Force max component initial, final = 0.132615 1.65133e-11 Final line search alpha, max atom move = 1 1.65133e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87429 | 0.87429 | 0.87429 | 0.0 | 84.24 Neigh | 0.012816 | 0.012816 | 0.012816 | 0.0 | 1.23 Comm | 0.051178 | 0.051178 | 0.051178 | 0.0 | 4.93 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.08 Other | | 0.09852 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 269374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269374 -389.32804 -389.32804 26.688907 150.845 -0.16894787 -70.609329 -389.32804 0 269400 -389.32814 -389.32814 -1.6916213 4.9276071 1.316166 -11.318637 -389.32814 0 269500 -389.32814 -389.32814 -0.031276753 0.10159672 0.011124367 -0.20655134 -389.32814 0 269589 -389.32814 -389.32814 0.010174217 0.021591554 -0.007436425 0.016367523 -389.32814 0 Loop time of 0.216544 on 1 procs for 215 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328044944 -389.328137607 -389.328137607 Force two-norm initial, final = 0.202963 3.48334e-05 Force max component initial, final = 0.18176 2.60119e-05 Final line search alpha, max atom move = 1 2.60119e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18056 | 0.18056 | 0.18056 | 0.0 | 83.38 Neigh | 0.0077448 | 0.0077448 | 0.0077448 | 0.0 | 3.58 Comm | 0.0067184 | 0.0067184 | 0.0067184 | 0.0 | 3.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.12 Other | | 0.02119 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269589 -389.30687 -389.30687 25.394083 128.18235 2.8677913 -54.867893 -389.30687 0 269600 -389.30711 -389.30711 -22.979281 -21.716354 -24.618345 -22.603143 -389.30711 0 269700 -389.30711 -389.30711 -0.00026253157 0.035246687 -0.015967283 -0.020066998 -389.30711 0 269800 -389.30711 -389.30711 -0.0019292128 -0.00029136348 -0.002096419 -0.0033998559 -389.30711 0 269900 -389.30711 -389.30711 -3.6255332e-07 1.4974149e-05 -9.2098522e-06 -6.8519571e-06 -389.30711 0 270000 -389.30711 -389.30711 -8.9027346e-08 -1.6650876e-07 5.8595486e-08 -1.5916877e-07 -389.30711 0 270100 -389.30711 -389.30711 1.8890335e-08 2.5356906e-08 1.7701902e-08 1.3612196e-08 -389.30711 0 270164 -389.30711 -389.30711 5.1583492e-09 6.8077445e-09 4.0350739e-09 4.6322291e-09 -389.30711 0 Loop time of 0.732266 on 1 procs for 575 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306865183 -389.307112592 -389.307112592 Force two-norm initial, final = 0.178283 1.11121e-11 Force max component initial, final = 0.154457 8.2022e-12 Final line search alpha, max atom move = 1 8.2022e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60666 | 0.60666 | 0.60666 | 0.0 | 82.85 Neigh | 0.0036211 | 0.0036211 | 0.0036211 | 0.0 | 0.49 Comm | 0.04807 | 0.04807 | 0.04807 | 0.0 | 6.56 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.0731 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 7 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 : 270164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270164 -389.26536 -389.26536 44.664958 86.543061 6.5983681 40.853444 -389.26536 0 270200 -389.26621 -389.26621 -1.0159945 -1.871934 -0.58040722 -0.59564228 -389.26621 0 270300 -389.26621 -389.26621 -0.0019712251 0.0061937572 -0.022462635 0.010355203 -389.26621 0 270400 -389.26621 -389.26621 0.0010224909 -0.0013578062 0.0070672502 -0.0026419714 -389.26621 0 270500 -389.26621 -389.26621 -0.004517646 -0.011062514 -0.0034909215 0.0010004978 -389.26621 0 270600 -389.26621 -389.26621 5.8200361e-07 4.9355257e-07 6.0964412e-07 6.4281414e-07 -389.26621 0 270700 -389.26621 -389.26621 -1.6448269e-08 -1.0763302e-08 -1.6435169e-08 -2.2146337e-08 -389.26621 0 270800 -389.26621 -389.26621 5.8949203e-09 1.272951e-09 1.5313805e-08 1.0980052e-09 -389.26621 0 270836 -389.26621 -389.26621 3.7583418e-09 6.7054742e-09 1.5256392e-09 3.043912e-09 -389.26621 0 Loop time of 0.618631 on 1 procs for 672 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 = -389.265362932 -389.266213123 -389.266213123 Force two-norm initial, final = 0.161643 1.30793e-11 Force max component initial, final = 0.104287 8.08044e-12 Final line search alpha, max atom move = 1 8.08044e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51862 | 0.51862 | 0.51862 | 0.0 | 83.83 Neigh | 0.011664 | 0.011664 | 0.011664 | 0.0 | 1.89 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 3.26 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.13 Other | | 0.06722 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 270836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270836 -389.20415 -389.20415 49.929306 22.895445 2.4259291 124.46654 -389.20415 0 270900 -389.20578 -389.20578 -1.2423233 -1.3441172 -0.63441732 -1.7484354 -389.20578 0 271000 -389.20578 -389.20578 0.037758043 0.000543343 0.00075531377 0.11197547 -389.20578 0 271100 -389.20578 -389.20578 -0.074592117 -0.061506851 -0.13301516 -0.029254339 -389.20578 0 271200 -389.20578 -389.20578 -1.2342728e-05 0.00042756209 0.00054886954 -0.0010134598 -389.20578 0 271300 -389.20578 -389.20578 5.3297911e-06 1.4005971e-06 1.1773653e-05 2.8151229e-06 -389.20578 0 271400 -389.20578 -389.20578 -3.3640574e-09 1.7884647e-08 -3.4165996e-08 6.1891771e-09 -389.20578 0 271454 -389.20578 -389.20578 -3.2172417e-09 -3.4613066e-10 -3.936285e-09 -5.3693094e-09 -389.20578 0 Loop time of 0.873519 on 1 procs for 618 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 = -389.204148122 -389.205783952 -389.205783952 Force two-norm initial, final = 0.219196 1.10067e-11 Force max component initial, final = 0.149997 6.47055e-12 Final line search alpha, max atom move = 1 6.47055e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75413 | 0.75413 | 0.75413 | 0.0 | 86.33 Neigh | 0.021616 | 0.021616 | 0.021616 | 0.0 | 2.47 Comm | 0.032915 | 0.032915 | 0.032915 | 0.0 | 3.77 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.08 Other | | 0.06406 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 271454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271454 -389.12589 -389.12589 30.000389 -73.400452 -16.993372 180.39499 -389.12589 0 271500 -389.12815 -389.12815 1.041503 -4.2152416 0.11955791 7.2201926 -389.12815 0 271600 -389.12815 -389.12815 -0.62308987 -0.63717628 -0.73570392 -0.49638941 -389.12815 0 271700 -389.12815 -389.12815 0.11669055 0.10357886 0.10741106 0.13908175 -389.12815 0 271800 -389.12815 -389.12815 -0.00045343048 0.012118929 0.025780072 -0.039259292 -389.12815 0 271900 -389.12815 -389.12815 -9.7435143e-07 -1.6234154e-05 7.146635e-06 6.1644648e-06 -389.12815 0 272000 -389.12815 -389.12815 -3.0204285e-09 3.7371626e-08 -2.0481387e-08 -2.5951524e-08 -389.12815 0 272100 -389.12815 -389.12815 9.6289448e-10 -1.7557999e-09 -2.3704874e-09 7.0149708e-09 -389.12815 0 272160 -389.12815 -389.12815 2.5107591e-10 1.2535229e-09 -1.2717512e-10 -3.7312005e-10 -389.12815 0 Loop time of 0.858269 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 = -389.125893766 -389.128152167 -389.128152167 Force two-norm initial, final = 0.29982 2.94406e-12 Force max component initial, final = 0.217414 1.51111e-12 Final line search alpha, max atom move = 1 1.51111e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64656 | 0.64656 | 0.64656 | 0.0 | 75.33 Neigh | 0.047152 | 0.047152 | 0.047152 | 0.0 | 5.49 Comm | 0.035189 | 0.035189 | 0.035189 | 0.0 | 4.10 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.09 Other | | 0.1285 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 272160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272160 -389.03518 -389.03518 28.179935 -124.91935 -39.996297 249.45545 -389.03518 0 272200 -389.0381 -389.0381 13.926934 15.02206 5.2420969 21.516646 -389.0381 0 272300 -389.03813 -389.03813 -0.078675263 -0.15671698 -0.084084128 0.0047753226 -389.03813 0 272400 -389.03813 -389.03813 0.06245908 0.12689144 0.017566317 0.042919485 -389.03813 0 272441 -389.03813 -389.03813 -0.0065788535 -0.0099984298 -0.016147312 0.0064091812 -389.03813 0 Loop time of 0.258248 on 1 procs for 281 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 = -389.035175629 -389.038126155 -389.038126155 Force two-norm initial, final = 0.398368 2.46524e-05 Force max component initial, final = 0.300664 1.94627e-05 Final line search alpha, max atom move = 1 1.94627e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19852 | 0.19852 | 0.19852 | 0.0 | 76.87 Neigh | 0.025005 | 0.025005 | 0.025005 | 0.0 | 9.68 Comm | 0.0092134 | 0.0092134 | 0.0092134 | 0.0 | 3.57 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.13 Other | | 0.02512 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 272441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272441 -388.93938 -388.93938 62.699928 -122.08051 -49.706554 359.88685 -388.93938 0 272500 -388.94333 -388.94333 -3.7238413 -4.4094983 -3.1908186 -3.5712069 -388.94333 0 272600 -388.94337 -388.94337 -0.041656305 -0.20306367 -0.052229529 0.13032429 -388.94337 0 272700 -388.94337 -388.94337 -0.55270695 -0.57612786 -0.7359015 -0.34609148 -388.94337 0 272800 -388.94337 -388.94337 0.066939751 0.099152576 0.04695832 0.054708357 -388.94337 0 272900 -388.94337 -388.94337 -0.00011209013 -0.0011652938 -0.00043450437 0.0012635278 -388.94337 0 273000 -388.94337 -388.94337 -5.5736111e-06 1.9990983e-06 -5.4197495e-05 3.5477563e-05 -388.94337 0 273100 -388.94337 -388.94337 -2.4894952e-07 -2.2262305e-07 -3.1281262e-07 -2.1141288e-07 -388.94337 0 273200 -388.94337 -388.94337 -2.4002246e-08 -5.0325046e-09 -3.9505599e-08 -2.7468633e-08 -388.94337 0 273251 -388.94337 -388.94337 -7.0422931e-09 -7.6385905e-09 -1.2370709e-08 -1.1175799e-09 -388.94337 0 Loop time of 0.691048 on 1 procs for 810 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 = -388.93937727 -388.943367996 -388.943367996 Force two-norm initial, final = 0.515952 1.86029e-11 Force max component initial, final = 0.433799 1.49139e-11 Final line search alpha, max atom move = 1 1.49139e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57089 | 0.57089 | 0.57089 | 0.0 | 82.61 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 3.92 Comm | 0.022632 | 0.022632 | 0.022632 | 0.0 | 3.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.13 Other | | 0.06936 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 273251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273251 -388.84769 -388.84769 117.77319 -59.266582 -38.683504 451.26966 -388.84769 0 273300 -388.85242 -388.85242 2.1610851 -2.5466962 10.342157 -1.3122054 -388.85242 0 273400 -388.8525 -388.8525 -2.0930355 -5.1702221 1.6308638 -2.7397484 -388.8525 0 273500 -388.8525 -388.8525 0.50260999 1.0282636 0.44154681 0.038019565 -388.8525 0 273600 -388.8525 -388.8525 0.39589031 0.47302457 0.23040044 0.48424591 -388.8525 0 273700 -388.8525 -388.8525 0.0065154974 -0.027040631 0.046337185 0.00024993756 -388.8525 0 273800 -388.8525 -388.8525 5.5090689e-05 0.00024854068 -6.797231e-05 -1.5296304e-05 -388.8525 0 273900 -388.8525 -388.8525 2.5500511e-06 1.7691077e-05 6.4162034e-06 -1.6457127e-05 -388.8525 0 274000 -388.8525 -388.8525 1.3822818e-07 -1.1678088e-07 -1.8774926e-07 7.1921467e-07 -388.8525 0 274075 -388.8525 -388.8525 -4.1337251e-09 7.4045289e-09 -5.1481305e-09 -1.4657574e-08 -388.8525 0 Loop time of 0.70216 on 1 procs for 824 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 = -388.847694994 -388.852499771 -388.852499771 Force two-norm initial, final = 0.598029 2.25964e-11 Force max component initial, final = 0.544045 1.76673e-11 Final line search alpha, max atom move = 1 1.76673e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56758 | 0.56758 | 0.56758 | 0.0 | 80.83 Neigh | 0.042357 | 0.042357 | 0.042357 | 0.0 | 6.03 Comm | 0.023345 | 0.023345 | 0.023345 | 0.0 | 3.32 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.11 Other | | 0.06793 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274075 -388.76884 -388.76884 213.06979 97.338649 4.9377669 536.93294 -388.76884 0 274100 -388.77423 -388.77423 -69.248955 -160.86097 13.278201 -60.164095 -388.77423 0 274200 -388.77489 -388.77489 -0.41748517 -0.47822411 -0.1968842 -0.57734719 -388.77489 0 274300 -388.77489 -388.77489 -0.057563053 0.15807321 -0.69589545 0.36513308 -388.77489 0 274400 -388.77489 -388.77489 -0.00095289074 -0.0013583387 0.0015012871 -0.0030016206 -388.77489 0 274500 -388.77489 -388.77489 0.000101788 9.9524034e-05 0.00010827038 9.7569571e-05 -388.77489 0 274600 -388.77489 -388.77489 -6.1354079e-09 1.3252047e-07 -4.9893093e-08 -1.010336e-07 -388.77489 0 274680 -388.77489 -388.77489 -3.0857798e-08 -5.051109e-08 -1.6958711e-08 -2.5103592e-08 -388.77489 0 Loop time of 0.47046 on 1 procs for 605 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 = -388.76883876 -388.774894094 -388.774894094 Force two-norm initial, final = 0.698526 7.37378e-11 Force max component initial, final = 0.647538 6.09527e-11 Final line search alpha, max atom move = 1 6.09527e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 83.38 Neigh | 0.016036 | 0.016036 | 0.016036 | 0.0 | 3.41 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 3.24 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.12 Other | | 0.04625 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 274680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274680 -388.7104 -388.7104 253.36983 235.2096 15.43831 509.4616 -388.7104 0 274700 -388.71502 -388.71502 26.097761 24.657565 24.593694 29.042025 -388.71502 0 274800 -388.71612 -388.71612 -3.2630293 -4.6342865 -5.2416863 0.086884793 -388.71612 0 274900 -388.71612 -388.71612 -1.9811343 -2.1984507 -1.4443331 -2.3006191 -388.71612 0 275000 -388.71613 -388.71613 0.016161243 0.089761051 -0.066977614 0.025700293 -388.71613 0 275100 -388.71613 -388.71613 -0.0014907047 -0.0016149959 -0.0015229401 -0.0013341782 -388.71613 0 275200 -388.71613 -388.71613 -2.2083925e-05 -2.3864519e-05 -2.164924e-05 -2.0738015e-05 -388.71613 0 275300 -388.71613 -388.71613 -4.0726799e-07 -1.8370359e-06 1.3180974e-06 -7.0286545e-07 -388.71613 0 275400 -388.71613 -388.71613 -3.8243992e-09 -1.8910384e-08 1.115787e-08 -3.720683e-09 -388.71613 0 275441 -388.71613 -388.71613 8.3545347e-10 -3.0537032e-10 -1.047902e-09 3.8596327e-09 -388.71613 0 Loop time of 0.662944 on 1 procs for 761 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 = -388.710403782 -388.716133089 -388.716133089 Force two-norm initial, final = 0.707546 6.13354e-12 Force max component initial, final = 0.614778 4.65736e-12 Final line search alpha, max atom move = 1 4.65736e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53284 | 0.53284 | 0.53284 | 0.0 | 80.37 Neigh | 0.042011 | 0.042011 | 0.042011 | 0.0 | 6.34 Comm | 0.022041 | 0.022041 | 0.022041 | 0.0 | 3.32 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.06504 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 275441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275441 -388.6698 -388.6698 229.47948 255.22354 -3.6595656 436.87446 -388.6698 0 275500 -388.67457 -388.67457 -9.6344843 -6.3194506 -7.1490996 -15.434903 -388.67457 0 275600 -388.67483 -388.67483 -2.7782396 -0.26176658 -2.9288991 -5.1440531 -388.67483 0 275700 -388.67483 -388.67483 2.8692807 2.95904 2.1740222 3.4747799 -388.67483 0 275800 -388.67483 -388.67483 1.5188753 1.4696706 1.495146 1.5918092 -388.67483 0 275900 -388.67483 -388.67483 -0.014623114 -0.014788725 0.012459561 -0.041540179 -388.67483 0 276000 -388.67483 -388.67483 0.055028113 0.032933953 0.081632929 0.050517459 -388.67483 0 276100 -388.67483 -388.67483 -0.00055730502 -0.0040763897 -0.0012816648 0.0036861395 -388.67483 0 276200 -388.67483 -388.67483 4.3820889e-05 4.6489246e-05 4.1998084e-06 8.0773613e-05 -388.67483 0 276300 -388.67483 -388.67483 -2.9138578e-07 -2.303799e-07 -4.3768435e-07 -2.0609307e-07 -388.67483 0 276400 -388.67483 -388.67483 2.9803614e-08 2.4537112e-08 2.0215983e-08 4.4657748e-08 -388.67483 0 276500 -388.67483 -388.67483 -2.8236897e-09 -1.4187312e-08 -2.4760027e-08 3.047627e-08 -388.67483 0 276600 -388.67483 -388.67483 -5.5742425e-09 -6.3613919e-09 -6.1070064e-09 -4.2543291e-09 -388.67483 0 276700 -388.67483 -388.67483 1.4048372e-09 1.9434356e-09 1.2381904e-09 1.0328857e-09 -388.67483 0 276800 -388.67483 -388.67483 -5.0862883e-10 -2.7610406e-10 -5.7754648e-10 -6.7223595e-10 -388.67483 0 276843 -388.67483 -388.67483 -6.1009519e-11 8.4093112e-10 -4.2821175e-10 -5.9574794e-10 -388.67483 0 Loop time of 1.16787 on 1 procs for 1402 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 = -388.669800748 -388.674830363 -388.674830363 Force two-norm initial, final = 0.632646 1.51952e-12 Force max component initial, final = 0.527583 1.01623e-12 Final line search alpha, max atom move = 1 1.01623e-12 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96321 | 0.96321 | 0.96321 | 0.0 | 82.48 Neigh | 0.047317 | 0.047317 | 0.047317 | 0.0 | 4.05 Comm | 0.038154 | 0.038154 | 0.038154 | 0.0 | 3.27 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.12 Other | | 0.1175 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 276843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276843 -388.64422 -388.64422 176.13505 233.39507 -36.098819 331.10889 -388.64422 0 276900 -388.64791 -388.64791 91.953055 80.635797 83.366506 111.85686 -388.64791 0 277000 -388.64829 -388.64829 -19.058629 -13.0005 -13.761221 -30.414168 -388.64829 0 277100 -388.6483 -388.6483 -3.8870396 -5.5820767 -2.0692719 -4.00977 -388.6483 0 277200 -388.64831 -388.64831 -0.92797603 0.36569081 -0.15387059 -2.9957483 -388.64831 0 277300 -388.64831 -388.64831 -0.0098084446 -0.0099737094 -0.0099730832 -0.0094785412 -388.64831 0 277400 -388.64831 -388.64831 0.0026654911 0.0029283349 0.0030224285 0.0020457098 -388.64831 0 277500 -388.64831 -388.64831 -0.0001871508 -0.00018562578 -0.00018693372 -0.00018889291 -388.64831 0 277600 -388.64831 -388.64831 -1.2017977e-07 -2.6024909e-07 -1.5889895e-08 -8.4400325e-08 -388.64831 0 277700 -388.64831 -388.64831 -6.6518059e-09 3.1330954e-09 -3.3504638e-08 1.0416125e-08 -388.64831 0 277800 -388.64831 -388.64831 2.8783047e-08 2.8662983e-08 3.7726923e-08 1.9959234e-08 -388.64831 0 277804 -388.64831 -388.64831 1.2225168e-08 -2.0306885e-09 9.2945697e-09 2.9411623e-08 -388.64831 0 Loop time of 0.825412 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644223006 -388.648308151 -388.648308151 Force two-norm initial, final = 0.507156 3.7647e-11 Force max component initial, final = 0.400189 3.55441e-11 Final line search alpha, max atom move = 1 3.55441e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62964 | 0.62964 | 0.62964 | 0.0 | 76.28 Neigh | 0.09088 | 0.09088 | 0.09088 | 0.0 | 11.01 Comm | 0.02909 | 0.02909 | 0.02909 | 0.0 | 3.52 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.11 Other | | 0.07472 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 212 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 : 277804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277804 -388.63218 -388.63218 116.53746 211.57213 -50.389787 188.43005 -388.63218 0 277900 -388.63407 -388.63407 1.4184167 1.3328714 1.5634666 1.3589121 -388.63407 0 278000 -388.63408 -388.63408 0.20049872 0.29202817 0.09864269 0.21082529 -388.63408 0 278100 -388.63408 -388.63408 -0.015419166 -0.013986667 -0.017835498 -0.014435331 -388.63408 0 278135 -388.63408 -388.63408 -0.0076184609 -0.0058976443 -0.0057287162 -0.011229022 -388.63408 0 Loop time of 0.271482 on 1 procs for 331 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 = -388.632177782 -388.634076485 -388.634076485 Force two-norm initial, final = 0.357634 1.70034e-05 Force max component initial, final = 0.255932 1.35833e-05 Final line search alpha, max atom move = 1 1.35833e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21474 | 0.21474 | 0.21474 | 0.0 | 79.10 Neigh | 0.021608 | 0.021608 | 0.021608 | 0.0 | 7.96 Comm | 0.009341 | 0.009341 | 0.009341 | 0.0 | 3.44 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.12 Other | | 0.02542 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278135 -388.62889 -388.62889 37.800085 118.03937 -38.780698 34.141587 -388.62889 0 278200 -388.62911 -388.62911 1.9794082 10.625074 -1.9389542 -2.7478949 -388.62911 0 278300 -388.62912 -388.62912 0.011112852 -0.043545395 0.065160552 0.011723397 -388.62912 0 278400 -388.62912 -388.62912 0.0001041939 -0.0011813913 9.9202721e-05 0.0013947702 -388.62912 0 278500 -388.62912 -388.62912 1.550136e-07 4.7120838e-05 -2.8146263e-05 -1.8509534e-05 -388.62912 0 278600 -388.62912 -388.62912 4.6017844e-08 3.3082191e-08 2.1015198e-08 8.3956142e-08 -388.62912 0 278688 -388.62912 -388.62912 -9.8568804e-09 -6.6555605e-09 -9.8526271e-09 -1.3062453e-08 -388.62912 0 Loop time of 0.430803 on 1 procs for 553 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 = -388.62889039 -388.629115273 -388.629115273 Force two-norm initial, final = 0.159538 2.28954e-11 Force max component initial, final = 0.14287 1.5811e-11 Final line search alpha, max atom move = 1 1.5811e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35925 | 0.35925 | 0.35925 | 0.0 | 83.39 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 2.90 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 3.30 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.13 Other | | 0.04423 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 278688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278688 -388.63303 -388.63303 -51.479036 -29.298472 -22.875511 -102.26313 -388.63303 0 278700 -388.63313 -388.63313 89.398777 91.659613 79.221442 97.315277 -388.63313 0 278800 -388.63322 -388.63322 -1.50316 -2.2970882 -1.2645738 -0.94781785 -388.63322 0 278900 -388.63322 -388.63322 -0.71965704 -0.78527178 -0.67568415 -0.69801519 -388.63322 0 279000 -388.63322 -388.63322 -0.79710591 -0.76561846 -0.977617 -0.64808227 -388.63322 0 279100 -388.63322 -388.63322 -0.017840962 -0.13722792 0.024772512 0.05893252 -388.63322 0 279200 -388.63322 -388.63322 -2.4976844e-06 -0.00020376356 -5.1584067e-05 0.00024785457 -388.63322 0 279300 -388.63322 -388.63322 -3.4730032e-05 -3.0782576e-05 -3.7191146e-05 -3.6216374e-05 -388.63322 0 279400 -388.63322 -388.63322 7.7852618e-07 9.2699911e-07 9.2463663e-07 4.8394281e-07 -388.63322 0 279500 -388.63322 -388.63322 3.5182542e-10 -2.9343297e-09 -9.0057727e-11 4.0798637e-09 -388.63322 0 279600 -388.63322 -388.63322 3.5759974e-09 3.2018571e-09 -1.7438306e-09 9.2699656e-09 -388.63322 0 279686 -388.63322 -388.63322 -8.6654519e-10 -8.2900262e-10 -6.803375e-10 -1.0902954e-09 -388.63322 0 Loop time of 0.779288 on 1 procs for 998 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633030481 -388.63322332 -388.63322332 Force two-norm initial, final = 0.13286 2.05751e-12 Force max component initial, final = 0.123799 1.31995e-12 Final line search alpha, max atom move = 1 1.31995e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65665 | 0.65665 | 0.65665 | 0.0 | 84.26 Neigh | 0.015981 | 0.015981 | 0.015981 | 0.0 | 2.05 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 3.35 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.13 Other | | 0.07935 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279686 -388.6457 -388.6457 -121.87464 -157.51043 -5.5781214 -202.53538 -388.6457 0 279700 -388.64638 -388.64638 -202.56918 -215.31472 -213.61021 -178.7826 -388.64638 0 279800 -388.64694 -388.64694 6.3124146 -7.9438026 -9.0683273 35.949374 -388.64694 0 279900 -388.64695 -388.64695 1.7885466 0.77835588 1.8504728 2.7368111 -388.64695 0 280000 -388.64696 -388.64696 0.12296632 -0.15269843 0.18410823 0.33748915 -388.64696 0 280100 -388.64696 -388.64696 0.067775541 0.017899952 0.10932489 0.076101781 -388.64696 0 280200 -388.64696 -388.64696 -0.0028031152 -0.019612246 0.0005579829 0.010644917 -388.64696 0 280300 -388.64696 -388.64696 -0.00019891756 -7.3295991e-06 -0.00037070781 -0.00021871527 -388.64696 0 280400 -388.64696 -388.64696 0.00019573895 0.00019794168 0.00019775933 0.00019151583 -388.64696 0 280500 -388.64696 -388.64696 5.475616e-09 6.8358103e-08 -1.210165e-08 -3.9829605e-08 -388.64696 0 280599 -388.64696 -388.64696 -6.2127837e-09 -7.2779329e-09 -3.1265814e-09 -8.2338368e-09 -388.64696 0 Loop time of 0.80041 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64569618 -388.646956016 -388.646956016 Force two-norm initial, final = 0.316754 1.90588e-11 Force max component initial, final = 0.245139 9.96595e-12 Final line search alpha, max atom move = 1 9.96595e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61978 | 0.61978 | 0.61978 | 0.0 | 77.43 Neigh | 0.0741 | 0.0741 | 0.0741 | 0.0 | 9.26 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 3.64 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.13 Other | | 0.07622 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 174 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 : 280599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280599 -388.6675 -388.6675 -147.71639 -206.79821 11.870368 -248.22133 -388.6675 0 280600 -388.66754 -388.66754 68.484596 33.990995 168.28888 3.1739108 -388.66754 0 280700 -388.6699 -388.6699 -0.98209954 -2.8427562 -1.5270232 1.4234807 -388.6699 0 280800 -388.66991 -388.66991 -0.088025907 1.0688178 -0.11189547 -1.2210001 -388.66991 0 280900 -388.66991 -388.66991 -0.28019 -1.6750028 0.69135072 0.14308212 -388.66991 0 281000 -388.66991 -388.66991 0.045061749 0.16125473 0.046445782 -0.072515264 -388.66991 0 281100 -388.66991 -388.66991 0.0012559402 0.014383969 -0.00021380568 -0.010402343 -388.66991 0 281200 -388.66991 -388.66991 1.3883288e-05 2.337977e-05 1.2116859e-05 6.1532354e-06 -388.66991 0 281300 -388.66991 -388.66991 3.732329e-06 3.0070403e-06 5.4962854e-06 2.6936612e-06 -388.66991 0 281400 -388.66991 -388.66991 6.3431865e-09 -7.0164868e-08 -3.8123287e-08 1.2731771e-07 -388.66991 0 281500 -388.66991 -388.66991 1.3529323e-09 1.3748109e-09 1.334211e-09 1.3497751e-09 -388.66991 0 281533 -388.66991 -388.66991 -6.6456045e-09 -2.5056191e-09 -8.3096865e-09 -9.1215079e-09 -388.66991 0 Loop time of 0.78833 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667500767 -388.669910908 -388.669910908 Force two-norm initial, final = 0.40334 1.57157e-11 Force max component initial, final = 0.300299 1.10353e-11 Final line search alpha, max atom move = 1 1.10353e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64631 | 0.64631 | 0.64631 | 0.0 | 81.98 Neigh | 0.033089 | 0.033089 | 0.033089 | 0.0 | 4.20 Comm | 0.027393 | 0.027393 | 0.027393 | 0.0 | 3.47 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.03 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.13 Other | | 0.08033 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281533 -388.69848 -388.69848 -152.71941 -197.05619 8.6246245 -269.72667 -388.69848 0 281600 -388.70131 -388.70131 -1.178798 43.355438 -3.8907747 -43.001057 -388.70131 0 281700 -388.70139 -388.70139 0.5182589 0.42958652 0.38085183 0.74433836 -388.70139 0 281800 -388.70139 -388.70139 -0.0036107297 0.03373409 -0.016340643 -0.028225636 -388.70139 0 281893 -388.70139 -388.70139 5.5955882e-05 -0.0006733197 0.00064689831 0.00019428903 -388.70139 0 Loop time of 0.314966 on 1 procs for 360 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 = -388.69847511 -388.701391629 -388.701391629 Force two-norm initial, final = 0.420887 1.7747e-06 Force max component initial, final = 0.326137 8.13797e-07 Final line search alpha, max atom move = 1 8.13797e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24971 | 0.24971 | 0.24971 | 0.0 | 79.28 Neigh | 0.023017 | 0.023017 | 0.023017 | 0.0 | 7.31 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 3.58 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.12 Other | | 0.03055 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 281893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281893 -388.7398 -388.7398 -209.12445 -217.88486 -18.322722 -391.16577 -388.7398 0 281900 -388.7421 -388.7421 2.9029142 -178.6801 57.917787 129.47106 -388.7421 0 282000 -388.74413 -388.74413 0.20680181 22.281662 13.710001 -35.371257 -388.74413 0 282100 -388.74419 -388.74419 -0.6280663 -0.28429835 0.40546728 -2.0053679 -388.74419 0 282200 -388.7442 -388.7442 -1.877256 0.014858668 -1.5343819 -4.1122449 -388.7442 0 282300 -388.7442 -388.7442 0.9475294 0.5962382 1.4346103 0.81173972 -388.7442 0 282400 -388.7442 -388.7442 0.060172951 -0.0999365 0.13789882 0.14255654 -388.7442 0 282500 -388.7442 -388.7442 -0.056812212 -0.004311319 -0.10571434 -0.060410974 -388.7442 0 282600 -388.7442 -388.7442 -3.5631609e-05 0.0050861251 -0.0053708054 0.00017778541 -388.7442 0 282700 -388.7442 -388.7442 0.00012839371 0.00013480471 0.00014588071 0.00010449571 -388.7442 0 282800 -388.7442 -388.7442 -5.3249846e-08 -3.3367904e-08 -8.1836214e-08 -4.454542e-08 -388.7442 0 282900 -388.7442 -388.7442 2.5491051e-09 4.9239433e-09 2.7907675e-09 -6.7395534e-11 -388.7442 0 282905 -388.7442 -388.7442 -4.5669467e-10 -5.7051435e-09 5.7830845e-09 -1.4480251e-09 -388.7442 0 Loop time of 0.91942 on 1 procs for 1012 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739798724 -388.744196499 -388.744196499 Force two-norm initial, final = 0.561353 1.34503e-11 Force max component initial, final = 0.472715 6.98309e-12 Final line search alpha, max atom move = 1 6.98309e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72305 | 0.72305 | 0.72305 | 0.0 | 78.64 Neigh | 0.071521 | 0.071521 | 0.071521 | 0.0 | 7.78 Comm | 0.032843 | 0.032843 | 0.032843 | 0.0 | 3.57 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.12 Other | | 0.09072 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 157 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 : 282905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282905 -388.7985 -388.7985 -275.05143 -215.70548 -41.807909 -567.6409 -388.7985 0 283000 -388.80524 -388.80524 -15.532142 -60.237344 -7.1792395 20.820158 -388.80524 0 283100 -388.80545 -388.80545 0.74582404 -1.2074768 -1.4011151 4.8460641 -388.80545 0 283200 -388.80546 -388.80546 -0.28800262 -0.28156853 -0.60867048 0.026231148 -388.80546 0 283300 -388.80546 -388.80546 -0.16788474 -0.067245001 0.11846828 -0.5548775 -388.80546 0 283400 -388.80546 -388.80546 -0.00039279939 -0.0014422787 -0.00060536963 0.00086925015 -388.80546 0 283500 -388.80546 -388.80546 -5.8127856e-05 -7.6811775e-05 -0.00023411193 0.00013654013 -388.80546 0 283600 -388.80546 -388.80546 -5.9894406e-07 7.5163515e-07 -1.5967586e-06 -9.5170874e-07 -388.80546 0 283700 -388.80546 -388.80546 -9.0309434e-08 -5.0770936e-08 -1.4025969e-07 -7.9897675e-08 -388.80546 0 283800 -388.80546 -388.80546 -3.1287009e-08 -3.0085022e-08 -3.0229449e-08 -3.3546555e-08 -388.80546 0 283824 -388.80546 -388.80546 -6.6646496e-09 -4.7214821e-09 -3.0345771e-09 -1.2237889e-08 -388.80546 0 Loop time of 0.93326 on 1 procs for 919 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 = -388.798499124 -388.805464456 -388.805464456 Force two-norm initial, final = 0.75879 1.76232e-11 Force max component initial, final = 0.685522 1.47802e-11 Final line search alpha, max atom move = 1 1.47802e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70667 | 0.70667 | 0.70667 | 0.0 | 75.72 Neigh | 0.10639 | 0.10639 | 0.10639 | 0.0 | 11.40 Comm | 0.031807 | 0.031807 | 0.031807 | 0.0 | 3.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.11 Other | | 0.08725 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 214 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 : 283824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283824 -388.88093 -388.88093 -284.69347 -115.61719 -41.275654 -697.18755 -388.88093 0 283900 -388.88902 -388.88902 65.27276 57.918685 32.219716 105.67988 -388.88902 0 284000 -388.88917 -388.88917 2.9860055 2.8525818 5.6420655 0.46336923 -388.88917 0 284100 -388.88917 -388.88917 0.088380269 0.3321137 -0.24497709 0.1780042 -388.88917 0 284200 -388.88917 -388.88917 -0.0088047156 0.088218784 -0.069894336 -0.044738595 -388.88917 0 284300 -388.88917 -388.88917 0.0083170682 -0.00025530335 0.029015778 -0.0038092702 -388.88917 0 284400 -388.88917 -388.88917 -0.0033268493 -0.0031297275 -0.0034424899 -0.0034083305 -388.88917 0 284500 -388.88917 -388.88917 -2.9519971e-07 -2.0883446e-06 2.2212292e-06 -1.0184837e-06 -388.88917 0 284600 -388.88917 -388.88917 2.9781597e-08 2.6935752e-07 -1.3697916e-07 -4.303357e-08 -388.88917 0 284635 -388.88917 -388.88917 -6.3877497e-09 -1.1533099e-08 -6.8256777e-09 -8.0447302e-10 -388.88917 0 Loop time of 0.700798 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.880931666 -388.889171107 -388.889171107 Force two-norm initial, final = 0.88366 1.7377e-11 Force max component initial, final = 0.841296 1.39061e-11 Final line search alpha, max atom move = 1 1.39061e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5415 | 0.5415 | 0.5415 | 0.0 | 77.27 Neigh | 0.066952 | 0.066952 | 0.066952 | 0.0 | 9.55 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.63 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.12 Other | | 0.06589 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15495 Ave neighs/atom = 133.578 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 : 284635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284635 -388.98176 -388.98176 -225.95653 1.2807136 0.73227967 -679.88258 -388.98176 0 284700 -388.9884 -388.9884 -40.938224 -17.116266 -34.060574 -71.637832 -388.9884 0 284800 -388.98872 -388.98872 22.599213 24.774735 26.901912 16.120993 -388.98872 0 284900 -388.98876 -388.98876 -10.390163 -9.1255751 -8.4174736 -13.627441 -388.98876 0 285000 -388.98876 -388.98876 -0.10030844 -0.31382119 0.12089727 -0.10800139 -388.98876 0 285100 -388.98876 -388.98876 -0.27012181 -0.65170475 0.016606022 -0.1752667 -388.98876 0 285200 -388.98876 -388.98876 -0.0044797076 0.054369141 -0.11525037 0.047442105 -388.98876 0 285300 -388.98876 -388.98876 -0.0051085527 -0.0017587819 -0.009548549 -0.0040183272 -388.98876 0 285400 -388.98876 -388.98876 -8.4990015e-07 -0.00041100469 0.00026514023 0.00014331476 -388.98876 0 285500 -388.98876 -388.98876 2.9946443e-08 -1.4701366e-07 2.1830259e-07 1.8550399e-08 -388.98876 0 285538 -388.98876 -388.98876 3.1528489e-09 -1.4200635e-08 9.3238365e-09 1.4335345e-08 -388.98876 0 Loop time of 0.910635 on 1 procs for 903 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 = -388.98175578 -388.988761365 -388.988761365 Force two-norm initial, final = 0.852768 2.70533e-11 Force max component initial, final = 0.819842 1.72925e-11 Final line search alpha, max atom move = 1 1.72925e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66415 | 0.66415 | 0.66415 | 0.0 | 72.93 Neigh | 0.13892 | 0.13892 | 0.13892 | 0.0 | 15.26 Comm | 0.031439 | 0.031439 | 0.031439 | 0.0 | 3.45 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.07512 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 354 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285538 -389.08905 -389.08905 -193.92852 38.511893 12.793053 -633.0905 -389.08905 0 285600 -389.09483 -389.09483 38.56896 38.993668 33.881334 42.831878 -389.09483 0 285700 -389.09501 -389.09501 0.38661097 0.52461913 0.00079195647 0.63442183 -389.09501 0 285800 -389.09502 -389.09502 0.012537369 -0.064180448 0.032164803 0.069627753 -389.09502 0 285900 -389.09502 -389.09502 0.0069153751 -0.060238195 0.019620671 0.061363649 -389.09502 0 286000 -389.09502 -389.09502 1.613867e-05 -3.5443237e-06 0.00019698969 -0.00014502936 -389.09502 0 286100 -389.09502 -389.09502 4.6397864e-07 4.6317721e-07 5.6043368e-07 3.6832504e-07 -389.09502 0 286200 -389.09502 -389.09502 2.9277069e-09 1.7247759e-08 -4.9678318e-09 -3.4968061e-09 -389.09502 0 286300 -389.09502 -389.09502 2.3582814e-09 1.7871741e-09 1.8804508e-09 3.4072193e-09 -389.09502 0 286314 -389.09502 -389.09502 -4.1623325e-10 -5.5790252e-10 -6.3227369e-10 -5.8523544e-11 -389.09502 0 Loop time of 0.862135 on 1 procs for 776 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 = -389.089051295 -389.095016727 -389.095016727 Force two-norm initial, final = 0.800545 2.03052e-12 Force max component initial, final = 0.763063 7.61759e-13 Final line search alpha, max atom move = 1 7.61759e-13 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68193 | 0.68193 | 0.68193 | 0.0 | 79.10 Neigh | 0.071244 | 0.071244 | 0.071244 | 0.0 | 8.26 Comm | 0.029657 | 0.029657 | 0.029657 | 0.0 | 3.44 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.09 Other | | 0.07833 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 286314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286314 -389.1937 -389.1937 -180.22918 32.282747 -1.2060216 -571.76426 -389.1937 0 286400 -389.19858 -389.19858 3.1310146 5.3392463 7.8804846 -3.826687 -389.19858 0 286500 -389.19859 -389.19859 -1.1806564 -1.4020369 -0.65269433 -1.4872378 -389.19859 0 286600 -389.19859 -389.19859 -0.45925252 -1.4108272 0.50972562 -0.47665599 -389.19859 0 286700 -389.19859 -389.19859 -0.11665972 1.0201791 -0.13308617 -1.2370721 -389.19859 0 286800 -389.19859 -389.19859 0.033696388 0.049348202 0.031954741 0.01978622 -389.19859 0 286900 -389.19859 -389.19859 0.0018783393 0.0029819024 -0.00078984383 0.0034429593 -389.19859 0 287000 -389.19859 -389.19859 -6.3782867e-07 -7.3949521e-06 7.5305326e-07 4.7284129e-06 -389.19859 0 287100 -389.19859 -389.19859 -7.8126308e-09 6.6343808e-08 1.0273747e-07 -1.9251918e-07 -389.19859 0 287161 -389.19859 -389.19859 4.448064e-09 -5.9569167e-08 7.5565376e-08 -2.6520176e-09 -389.19859 0 Loop time of 0.705684 on 1 procs for 847 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 = -389.193700421 -389.19859295 -389.19859295 Force two-norm initial, final = 0.725007 1.18508e-10 Force max component initial, final = 0.688925 9.10193e-11 Final line search alpha, max atom move = 1 9.10193e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58253 | 0.58253 | 0.58253 | 0.0 | 82.55 Neigh | 0.034945 | 0.034945 | 0.034945 | 0.0 | 4.95 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 3.09 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.11 Other | | 0.06541 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 287161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287161 -389.28817 -389.28817 -209.94324 -29.917487 -37.479153 -562.43309 -389.28817 0 287200 -389.29258 -389.29258 -66.846454 -47.751133 -74.673294 -78.114934 -389.29258 0 287300 -389.29274 -389.29274 5.3051905 9.1050588 0.18216122 6.6283516 -389.29274 0 287400 -389.29275 -389.29275 -0.97020543 -1.8641537 -0.36588998 -0.68057261 -389.29275 0 287500 -389.29275 -389.29275 -0.034620783 -0.054963607 1.3332503 -1.382149 -389.29275 0 287600 -389.29275 -389.29275 -0.046142717 -0.074516784 -0.025209555 -0.038701812 -389.29275 0 287700 -389.29275 -389.29275 -0.00028984426 -0.0004020141 -0.00047233244 4.8137746e-06 -389.29275 0 287800 -389.29275 -389.29275 -0.00037017934 -0.00026742421 -0.00057144087 -0.00027167293 -389.29275 0 287900 -389.29275 -389.29275 -1.49635e-07 4.6602164e-09 1.5229755e-07 -6.0586277e-07 -389.29275 0 287977 -389.29275 -389.29275 -2.4426387e-08 -2.9907506e-08 -3.0475567e-08 -1.2896087e-08 -389.29275 0 Loop time of 0.638325 on 1 procs for 816 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 = -389.288169332 -389.292747271 -389.292747271 Force two-norm initial, final = 0.711738 5.48511e-11 Force max component initial, final = 0.677503 3.66972e-11 Final line search alpha, max atom move = 1 3.66972e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52753 | 0.52753 | 0.52753 | 0.0 | 82.64 Neigh | 0.031894 | 0.031894 | 0.031894 | 0.0 | 5.00 Comm | 0.020102 | 0.020102 | 0.020102 | 0.0 | 3.15 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.05794 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287977 -389.36912 -389.36912 -237.32222 -104.81149 -61.879903 -545.27527 -389.36912 0 288000 -389.37288 -389.37288 -18.419235 -21.81526 -16.385708 -17.056738 -389.37288 0 288100 -389.37323 -389.37323 0.29586135 0.85076494 -2.3632222 2.4000413 -389.37323 0 288200 -389.37323 -389.37323 0.80120519 0.68632963 0.50006488 1.2172211 -389.37323 0 288300 -389.37323 -389.37323 0.076556187 0.085822586 0.072975445 0.070870528 -389.37323 0 288400 -389.37323 -389.37323 -1.5699325e-05 0.0060754204 -0.0056564397 -0.00046607864 -389.37323 0 288500 -389.37323 -389.37323 -5.3112953e-06 3.3765867e-05 -6.2773082e-05 1.3073329e-05 -389.37323 0 288600 -389.37323 -389.37323 3.6336293e-09 6.1615299e-08 -2.556442e-08 -2.5149991e-08 -389.37323 0 288700 -389.37323 -389.37323 2.2608401e-09 3.7328674e-09 3.8491713e-09 -7.9951828e-10 -389.37323 0 288764 -389.37323 -389.37323 -2.0074738e-09 -7.651858e-10 -2.6795769e-09 -2.5776588e-09 -389.37323 0 Loop time of 0.646076 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369117422 -389.373231958 -389.373231958 Force two-norm initial, final = 0.699373 6.68813e-12 Force max component initial, final = 0.656635 3.22543e-12 Final line search alpha, max atom move = 1 3.22543e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51775 | 0.51775 | 0.51775 | 0.0 | 80.14 Neigh | 0.042123 | 0.042123 | 0.042123 | 0.0 | 6.52 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 3.40 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.06329 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 288764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288764 -389.4326 -389.4326 -226.16751 -150.09089 -64.294691 -464.11695 -389.4326 0 288800 -389.43533 -389.43533 20.708868 19.023875 36.841138 6.2615921 -389.43533 0 288900 -389.43552 -389.43552 -1.0869465 -2.5834944 -0.75836714 0.081022089 -389.43552 0 289000 -389.43552 -389.43552 1.2222473 1.1813066 1.3930815 1.0923536 -389.43552 0 289100 -389.43553 -389.43553 1.07767 1.0476097 1.0878585 1.0975417 -389.43553 0 289200 -389.43553 -389.43553 -0.025577643 0.043544249 -0.07997071 -0.040306466 -389.43553 0 289300 -389.43553 -389.43553 0.0001039328 -0.00015273567 0.0017023651 -0.001237831 -389.43553 0 289400 -389.43553 -389.43553 -2.9525304e-05 0.00028525839 4.5090291e-05 -0.00041892459 -389.43553 0 289500 -389.43553 -389.43553 -1.9000368e-06 -2.2706642e-06 -1.316067e-06 -2.1133793e-06 -389.43553 0 289600 -389.43553 -389.43553 7.9780275e-08 8.4428877e-08 7.621913e-08 7.8692818e-08 -389.43553 0 289700 -389.43553 -389.43553 -1.3253976e-08 -1.9080276e-08 -1.116742e-08 -9.5142334e-09 -389.43553 0 289800 -389.43553 -389.43553 -8.0949674e-10 7.0233568e-10 -3.7856788e-09 6.5485291e-10 -389.43553 0 289805 -389.43553 -389.43553 1.7939054e-09 2.6402643e-09 3.2632523e-09 -5.2180023e-10 -389.43553 0 Loop time of 1.01384 on 1 procs for 1041 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 = -389.432601851 -389.435525594 -389.435525594 Force two-norm initial, final = 0.612638 5.98348e-12 Force max component initial, final = 0.558709 3.9267e-12 Final line search alpha, max atom move = 1 3.9267e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82544 | 0.82544 | 0.82544 | 0.0 | 81.42 Neigh | 0.053903 | 0.053903 | 0.053903 | 0.0 | 5.32 Comm | 0.037696 | 0.037696 | 0.037696 | 0.0 | 3.72 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.09 Other | | 0.09569 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 122 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 : 289805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289805 -389.47384 -389.47384 -168.31473 -171.62296 -43.866248 -289.455 -389.47384 0 289900 -389.4751 -389.4751 -1.8537024 5.3833484 -5.2291509 -5.7153045 -389.4751 0 290000 -389.47511 -389.47511 1.4200512 0.54489076 2.014188 1.7010748 -389.47511 0 290100 -389.47511 -389.47511 -0.060904784 0.10042519 -0.39474964 0.11161009 -389.47511 0 290200 -389.47511 -389.47511 0.0096258711 0.028780452 0.0043945301 -0.0042973682 -389.47511 0 290260 -389.47511 -389.47511 0.0028133248 0.00091742904 0.0050661718 0.0024563736 -389.47511 0 Loop time of 0.365864 on 1 procs for 455 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 = -389.473835369 -389.475111135 -389.475111135 Force two-norm initial, final = 0.421438 6.88226e-06 Force max component initial, final = 0.348336 6.09472e-06 Final line search alpha, max atom move = 1 6.09472e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29153 | 0.29153 | 0.29153 | 0.0 | 79.68 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 7.21 Comm | 0.01246 | 0.01246 | 0.01246 | 0.0 | 3.41 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.12 Other | | 0.03494 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 290260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290260 -389.4899 -389.4899 -47.346085 -139.70649 13.995213 -16.32698 -389.4899 0 290300 -389.48993 -389.48993 -0.29262829 -0.044192926 -0.77183891 -0.061853047 -389.48993 0 290400 -389.48994 -389.48994 0.00030895094 -0.0067066566 0.00094556666 0.0066879427 -389.48994 0 290488 -389.48994 -389.48994 7.5219054e-07 -7.2450284e-06 3.3199155e-05 -2.3697555e-05 -389.48994 0 Loop time of 0.165592 on 1 procs for 228 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 = -389.489903888 -389.48993506 -389.48993506 Force two-norm initial, final = 0.17076 1.27869e-07 Force max component initial, final = 0.168086 3.99374e-08 Final line search alpha, max atom move = 1 3.99374e-08 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14206 | 0.14206 | 0.14206 | 0.0 | 85.79 Neigh | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.85 Comm | 0.0052238 | 0.0052238 | 0.0052238 | 0.0 | 3.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.12 Other | | 0.01666 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 290488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290488 -389.48143 -389.48143 65.029672 -66.609513 64.51331 197.18522 -389.48143 0 290500 -389.48176 -389.48176 -6.4262885 16.049022 0.24225194 -35.570139 -389.48176 0 290600 -389.48184 -389.48184 -0.093208175 0.56948216 1.1624889 -2.0115956 -389.48184 0 290700 -389.48184 -389.48184 0.23788134 0.20485913 0.27380241 0.23498247 -389.48184 0 290800 -389.48184 -389.48184 -0.0064867449 -0.038860642 0.0033070221 0.016093385 -389.48184 0 290900 -389.48184 -389.48184 0.00014412161 -0.00039533217 0.00032928895 0.00049840804 -389.48184 0 291000 -389.48184 -389.48184 5.6219273e-06 4.4644439e-06 8.301535e-06 4.099803e-06 -389.48184 0 291100 -389.48184 -389.48184 -2.9390841e-07 -1.5350001e-07 -4.0016452e-07 -3.2806072e-07 -389.48184 0 291200 -389.48184 -389.48184 -4.6593027e-09 -2.9506578e-09 -2.4177144e-09 -8.6095358e-09 -389.48184 0 291214 -389.48184 -389.48184 -8.3692732e-09 -8.9228761e-09 -1.2734193e-08 -3.4507503e-09 -389.48184 0 Loop time of 0.546327 on 1 procs for 726 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.481430897 -389.481842297 -389.481842297 Force two-norm initial, final = 0.269014 2.19825e-11 Force max component initial, final = 0.237226 1.53205e-11 Final line search alpha, max atom move = 1 1.53205e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45748 | 0.45748 | 0.45748 | 0.0 | 83.74 Neigh | 0.015632 | 0.015632 | 0.015632 | 0.0 | 2.86 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 3.30 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.13 Other | | 0.05433 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 291214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291214 -389.45373 -389.45373 121.98732 -14.503396 86.770058 293.69531 -389.45373 0 291300 -389.45473 -389.45473 -1.681399 -2.9621031 -0.1203305 -1.9617633 -389.45473 0 291400 -389.45473 -389.45473 0.081399626 0.082140296 0.086363388 0.075695193 -389.45473 0 291500 -389.45473 -389.45473 0.0061742932 0.0057776346 0.0067002707 0.0060449743 -389.45473 0 291600 -389.45473 -389.45473 0.0029171823 0.0026891878 0.0030503986 0.0030119607 -389.45473 0 291700 -389.45473 -389.45473 1.4734479e-07 1.7076778e-07 1.3977276e-07 1.3149383e-07 -389.45473 0 291738 -389.45473 -389.45473 -3.1184328e-08 -2.130427e-08 -3.3580685e-08 -3.8668029e-08 -389.45473 0 Loop time of 0.375733 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453727686 -389.454732638 -389.454732638 Force two-norm initial, final = 0.38356 6.74287e-11 Force max component initial, final = 0.353361 4.65179e-11 Final line search alpha, max atom move = 1 4.65179e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30959 | 0.30959 | 0.30959 | 0.0 | 82.40 Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 4.86 Comm | 0.012451 | 0.012451 | 0.012451 | 0.0 | 3.31 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.11 Other | | 0.03491 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 291738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291738 -389.40831 -389.40831 96.839185 23.250693 47.771254 219.49561 -389.40831 0 291800 -389.40917 -389.40917 0.30192215 -1.5136504 2.1505128 0.26890406 -389.40917 0 291900 -389.40918 -389.40918 0.033326247 0.18990275 0.40976652 -0.49969053 -389.40918 0 292000 -389.40918 -389.40918 0.0081766435 -0.011569967 0.1942182 -0.1581183 -389.40918 0 292100 -389.40918 -389.40918 0.00048271452 -0.0023123799 0.0018622246 0.0018982989 -389.40918 0 292200 -389.40918 -389.40918 0.00020785789 0.0022417874 0.0011612624 -0.0027794761 -389.40918 0 292300 -389.40918 -389.40918 -1.2076738e-05 -1.2172978e-05 -1.2056406e-05 -1.2000828e-05 -389.40918 0 292400 -389.40918 -389.40918 2.1367548e-08 1.3739951e-07 -4.5265997e-08 -2.8030867e-08 -389.40918 0 292492 -389.40918 -389.40918 -9.8955034e-09 -8.3790615e-09 -6.5569398e-09 -1.4750509e-08 -389.40918 0 Loop time of 0.575608 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408306738 -389.409176412 -389.409176412 Force two-norm initial, final = 0.291941 3.092e-11 Force max component initial, final = 0.264123 1.77484e-11 Final line search alpha, max atom move = 1 1.77484e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48535 | 0.48535 | 0.48535 | 0.0 | 84.32 Neigh | 0.011814 | 0.011814 | 0.011814 | 0.0 | 2.05 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 3.24 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.13 Other | | 0.05891 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 292492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292492 -389.35912 -389.35912 131.84821 6.6363285 57.750467 331.15783 -389.35912 0 292500 -389.36055 -389.36055 -54.69003 -57.778877 -37.457828 -68.833385 -389.36055 0 292600 -389.36076 -389.36076 -0.20561235 0.0047151597 -0.11450185 -0.50705037 -389.36076 0 292700 -389.36077 -389.36077 0.24971312 0.2324848 0.32774637 0.1889082 -389.36077 0 292800 -389.36077 -389.36077 0.014406783 -0.028917527 0.012601738 0.059536137 -389.36077 0 292900 -389.36077 -389.36077 -0.0010443368 -0.0011546263 -0.0011729513 -0.00080543281 -389.36077 0 293000 -389.36077 -389.36077 3.2120876e-09 -3.9882662e-08 -2.6758184e-08 7.6277109e-08 -389.36077 0 293100 -389.36077 -389.36077 2.4734981e-08 3.4928492e-08 1.6525712e-08 2.275074e-08 -389.36077 0 293175 -389.36077 -389.36077 -5.5609609e-10 5.9210527e-11 7.6781856e-10 -2.4953174e-09 -389.36077 0 Loop time of 0.577421 on 1 procs for 683 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 = -389.359117134 -389.360767711 -389.360767711 Force two-norm initial, final = 0.430365 6.73071e-12 Force max component initial, final = 0.398534 3.00263e-12 Final line search alpha, max atom move = 1 3.00263e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47841 | 0.47841 | 0.47841 | 0.0 | 82.85 Neigh | 0.029531 | 0.029531 | 0.029531 | 0.0 | 5.11 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 3.00 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.0514 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 293175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293175 -389.30215 -389.30215 104.87622 -30.2047 41.89658 302.93678 -389.30215 0 293200 -389.30372 -389.30372 12.467134 49.784047 16.291949 -28.674595 -389.30372 0 293300 -389.30376 -389.30376 0.52963036 0.89297605 -1.2579578 1.9538729 -389.30376 0 293400 -389.30377 -389.30377 0.54598564 0.27720365 1.1114791 0.24927412 -389.30377 0 293500 -389.30377 -389.30377 0.0727541 -0.15581912 0.28627598 0.087805435 -389.30377 0 293600 -389.30377 -389.30377 -0.0061976193 -0.0055883842 -0.0059025247 -0.0071019491 -389.30377 0 293700 -389.30377 -389.30377 -1.9733329e-05 -1.4749088e-05 -2.6031356e-05 -1.8419542e-05 -389.30377 0 293800 -389.30377 -389.30377 -1.132017e-08 -4.9326428e-08 -1.5390888e-07 1.6927479e-07 -389.30377 0 293822 -389.30377 -389.30377 1.0493312e-07 -8.6788719e-09 1.6975475e-07 1.5372349e-07 -389.30377 0 Loop time of 0.493974 on 1 procs for 647 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 = -389.302151555 -389.30376541 -389.30376541 Force two-norm initial, final = 0.398708 2.80465e-10 Force max component initial, final = 0.364624 2.04352e-10 Final line search alpha, max atom move = 1 2.04352e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41155 | 0.41155 | 0.41155 | 0.0 | 83.31 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.49 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 3.22 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04858 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 293822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293822 -389.24281 -389.24281 115.72844 6.7856173 24.339015 316.06069 -389.24281 0 293900 -389.24441 -389.24441 -3.0811127 -5.2106632 2.4775668 -6.5102415 -389.24441 0 294000 -389.24442 -389.24442 -0.12724019 0.088407282 -0.19310237 -0.27702549 -389.24442 0 294100 -389.24442 -389.24442 -0.0080065229 -0.0098311213 -0.0064798931 -0.0077085542 -389.24442 0 294200 -389.24442 -389.24442 2.9998244e-05 1.1975255e-05 4.3746809e-05 3.427267e-05 -389.24442 0 294300 -389.24442 -389.24442 -1.8429374e-07 -2.0059808e-07 -1.0305181e-07 -2.4923132e-07 -389.24442 0 294400 -389.24442 -389.24442 4.1007916e-09 -7.7300444e-09 1.7322351e-08 2.7100678e-09 -389.24442 0 294451 -389.24442 -389.24442 8.1060509e-10 8.7310619e-10 -4.2828397e-10 1.9869931e-09 -389.24442 0 Loop time of 0.475798 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242805362 -389.244418089 -389.244418089 Force two-norm initial, final = 0.408108 4.96732e-12 Force max component initial, final = 0.380465 2.39159e-12 Final line search alpha, max atom move = 1 2.39159e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38805 | 0.38805 | 0.38805 | 0.0 | 81.56 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 5.56 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 3.34 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.13 Other | | 0.04467 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 294451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294451 -389.18833 -389.18833 158.06651 105.54031 4.2541065 364.40511 -389.18833 0 294500 -389.18986 -389.18986 17.91432 20.433184 16.445185 16.864592 -389.18986 0 294600 -389.1899 -389.1899 -3.7594747 -3.6643815 -3.2051533 -4.4088892 -389.1899 0 294700 -389.18991 -389.18991 -1.7772379 -4.0116134 -1.5613839 0.2412835 -389.18991 0 294800 -389.18991 -389.18991 0.097936598 0.81070447 -1.1178064 0.60091171 -389.18991 0 294900 -389.18991 -389.18991 -0.020279223 -0.018041392 -0.034685786 -0.0081104903 -389.18991 0 294983 -389.18991 -389.18991 0.00023716753 -0.00083987238 0.0004771465 0.0010742285 -389.18991 0 Loop time of 0.434032 on 1 procs for 532 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 = -389.188332417 -389.189914784 -389.189914784 Force two-norm initial, final = 0.475417 1.75917e-06 Force max component initial, final = 0.438724 1.29319e-06 Final line search alpha, max atom move = 1 1.29319e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34815 | 0.34815 | 0.34815 | 0.0 | 80.21 Neigh | 0.028826 | 0.028826 | 0.028826 | 0.0 | 6.64 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 3.39 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.12 Other | | 0.04173 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 294983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294983 -389.14297 -389.14297 161.89083 130.16395 -1.7977583 357.30628 -389.14297 0 295000 -389.14393 -389.14393 32.710386 33.434137 22.515796 42.181225 -389.14393 0 295100 -389.1441 -389.1441 -0.59945584 0.70544232 -1.9559373 -0.54787252 -389.1441 0 295200 -389.1441 -389.1441 -0.18342357 -0.1394577 -0.21149346 -0.19931956 -389.1441 0 295300 -389.1441 -389.1441 -0.45760014 -0.60886125 -0.40286371 -0.36107546 -389.1441 0 295400 -389.1441 -389.1441 -3.4013288e-05 -0.0021317501 4.2869084e-05 0.0019868412 -389.1441 0 295500 -389.1441 -389.1441 -3.574521e-05 -6.8991156e-06 -7.193367e-05 -2.8402846e-05 -389.1441 0 295600 -389.1441 -389.1441 -1.7458721e-08 -1.9268739e-08 -7.3835e-08 4.0727576e-08 -389.1441 0 295700 -389.1441 -389.1441 1.1776924e-08 3.6133507e-09 1.7968229e-08 1.3749192e-08 -389.1441 0 295800 -389.1441 -389.1441 2.0820475e-11 6.6589294e-09 -6.6200931e-09 2.362512e-11 -389.1441 0 295900 -389.1441 -389.1441 8.877429e-11 -1.6189404e-10 5.1200841e-11 3.7701606e-10 -389.1441 0 295901 -389.1441 -389.1441 -1.2610712e-09 -7.2777495e-10 -1.1511058e-09 -1.9043328e-09 -389.1441 0 Loop time of 0.733096 on 1 procs for 918 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142970564 -389.144098867 -389.144098867 Force two-norm initial, final = 0.468172 3.01052e-12 Force max component initial, final = 0.430267 2.29298e-12 Final line search alpha, max atom move = 1 2.29298e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61069 | 0.61069 | 0.61069 | 0.0 | 83.30 Neigh | 0.023678 | 0.023678 | 0.023678 | 0.0 | 3.23 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 3.27 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.12 Other | | 0.07368 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 295901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295901 -389.10913 -389.10913 149.9197 114.29113 8.2954968 327.17246 -389.10913 0 296000 -389.10983 -389.10983 -0.42852523 -3.1258493 1.0022262 0.83804747 -389.10983 0 296100 -389.10984 -389.10984 1.1818103 0.87439836 0.29008419 2.3809483 -389.10984 0 296200 -389.10984 -389.10984 0.17208639 -0.023922444 0.012916771 0.52726485 -389.10984 0 296300 -389.10984 -389.10984 0.18120025 0.1690305 0.16050863 0.21406164 -389.10984 0 296400 -389.10984 -389.10984 0.00048128213 0.0012489378 0.0020703758 -0.0018754672 -389.10984 0 296435 -389.10984 -389.10984 -0.0047783502 -0.0043013296 -0.0049539215 -0.0050797996 -389.10984 0 Loop time of 0.473027 on 1 procs for 534 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 = -389.109130738 -389.109836414 -389.109836414 Force two-norm initial, final = 0.422461 1.01335e-05 Force max component initial, final = 0.394066 6.11785e-06 Final line search alpha, max atom move = 1 6.11785e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38212 | 0.38212 | 0.38212 | 0.0 | 80.78 Neigh | 0.032856 | 0.032856 | 0.032856 | 0.0 | 6.95 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 3.18 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.04242 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 296435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296435 -389.08693 -389.08693 157.94399 120.58722 21.994166 331.2506 -389.08693 0 296500 -389.08753 -389.08753 0.26282265 -0.51927569 2.5748536 -1.2671099 -389.08753 0 296600 -389.08754 -389.08754 0.2298014 0.30275974 0.074098995 0.31254545 -389.08754 0 296700 -389.08754 -389.08754 0.0012329205 -0.0015360663 0.00375636 0.0014784678 -389.08754 0 296800 -389.08754 -389.08754 4.236856e-06 8.1187764e-08 9.1019189e-06 3.5274615e-06 -389.08754 0 296900 -389.08754 -389.08754 -1.9116473e-07 -2.1573461e-07 -2.0031457e-07 -1.5744501e-07 -389.08754 0 297000 -389.08754 -389.08754 -2.6622227e-09 -4.3011783e-09 -7.0877826e-09 3.4022927e-09 -389.08754 0 297053 -389.08754 -389.08754 -2.0034758e-10 3.9386779e-10 -1.0465412e-09 5.1630696e-11 -389.08754 0 Loop time of 0.598618 on 1 procs for 618 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 = -389.086934199 -389.087535518 -389.087535518 Force two-norm initial, final = 0.428495 2.0266e-12 Force max component initial, final = 0.399058 1.26124e-12 Final line search alpha, max atom move = 1 1.26124e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49247 | 0.49247 | 0.49247 | 0.0 | 82.27 Neigh | 0.022487 | 0.022487 | 0.022487 | 0.0 | 3.76 Comm | 0.015986 | 0.015986 | 0.015986 | 0.0 | 2.67 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.06697 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 297053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297053 -389.07451 -389.07451 155.39053 86.260559 29.923501 349.98752 -389.07451 0 297100 -389.07508 -389.07508 -1.0787045 -0.36211774 -0.67729599 -2.1966999 -389.07508 0 297200 -389.07512 -389.07512 -0.34062795 -0.41975876 -0.50176954 -0.10035553 -389.07512 0 297300 -389.07512 -389.07512 -0.14063845 -0.18693398 -0.059415641 -0.17556571 -389.07512 0 297400 -389.07512 -389.07512 -0.061509427 -0.16408216 0.029209262 -0.049655378 -389.07512 0 297500 -389.07512 -389.07512 -0.032379861 -0.030099586 -0.050447148 -0.016592848 -389.07512 0 297600 -389.07512 -389.07512 3.8174854e-06 6.7817817e-07 2.1160882e-05 -1.0386603e-05 -389.07512 0 297700 -389.07512 -389.07512 -4.9104238e-07 -5.2510327e-06 1.5762557e-06 2.2016499e-06 -389.07512 0 297800 -389.07512 -389.07512 1.5137607e-07 1.5130031e-07 1.7694018e-07 1.2588772e-07 -389.07512 0 297900 -389.07512 -389.07512 4.5738495e-09 -1.1292796e-09 9.3156798e-09 5.5351484e-09 -389.07512 0 298000 -389.07512 -389.07512 9.9099092e-09 9.4052863e-09 9.8386735e-09 1.0485768e-08 -389.07512 0 298100 -389.07512 -389.07512 2.6485674e-09 4.7076004e-09 4.3280794e-09 -1.0899776e-09 -389.07512 0 298104 -389.07512 -389.07512 4.4412298e-09 8.0883114e-09 -3.0378487e-09 8.2732266e-09 -389.07512 0 Loop time of 1.02288 on 1 procs for 1051 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 = -389.074505494 -389.075121922 -389.075121922 Force two-norm initial, final = 0.438096 1.45122e-11 Force max component initial, final = 0.421717 9.96748e-12 Final line search alpha, max atom move = 1 9.96748e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82595 | 0.82595 | 0.82595 | 0.0 | 80.75 Neigh | 0.031711 | 0.031711 | 0.031711 | 0.0 | 3.10 Comm | 0.046417 | 0.046417 | 0.046417 | 0.0 | 4.54 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.10 Other | | 0.1176 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 298104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298104 -389.07177 -389.07177 142.27404 38.323273 36.647692 351.85116 -389.07177 0 298200 -389.07238 -389.07238 -1.1761731 -1.4523504 -0.84997676 -1.226192 -389.07238 0 298300 -389.07239 -389.07239 0.00088933497 0.015207158 -0.031164622 0.018625469 -389.07239 0 298400 -389.07239 -389.07239 0.0060348177 0.010857034 0.00039158268 0.0068558369 -389.07239 0 298500 -389.07239 -389.07239 5.8771108e-05 5.5762247e-05 6.2018266e-05 5.8532811e-05 -389.07239 0 298600 -389.07239 -389.07239 4.1320918e-10 -2.0684319e-09 1.0816591e-08 -7.5085319e-09 -389.07239 0 298700 -389.07239 -389.07239 3.4477775e-10 6.1268595e-10 -1.6902344e-09 2.1118817e-09 -389.07239 0 298741 -389.07239 -389.07239 -1.5662207e-09 -1.9904533e-09 -2.6605425e-09 -4.7666304e-11 -389.07239 0 Loop time of 0.491417 on 1 procs for 637 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 = -389.071774145 -389.072386897 -389.072386897 Force two-norm initial, final = 0.430812 4.28847e-12 Force max component initial, final = 0.42405 3.20749e-12 Final line search alpha, max atom move = 1 3.20749e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40813 | 0.40813 | 0.40813 | 0.0 | 83.05 Neigh | 0.018155 | 0.018155 | 0.018155 | 0.0 | 3.69 Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 3.40 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.12 Other | | 0.04773 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 298741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298741 -389.08037 -389.08037 128.85526 14.064799 51.799207 320.70178 -389.08037 0 298800 -389.08086 -389.08086 -12.583766 -11.412738 -13.614852 -12.723708 -389.08086 0 298900 -389.08087 -389.08087 -0.092176439 -0.058560036 0.022220871 -0.24019015 -389.08087 0 299000 -389.08087 -389.08087 0.021781391 -0.068575151 0.13359276 0.00032656173 -389.08087 0 299100 -389.08087 -389.08087 -7.419714e-05 -3.4472186e-05 0.00064674721 -0.00083486644 -389.08087 0 299200 -389.08087 -389.08087 3.2875208e-08 2.3846361e-06 -1.4015503e-06 -8.8446022e-07 -389.08087 0 299300 -389.08087 -389.08087 -2.9706608e-09 1.7712649e-08 -1.6022056e-08 -1.0602576e-08 -389.08087 0 299400 -389.08087 -389.08087 -1.1074442e-08 -1.9184898e-08 -1.0990955e-08 -3.0474718e-09 -389.08087 0 299421 -389.08087 -389.08087 4.5646503e-10 7.2160066e-10 2.1012604e-10 4.3766839e-10 -389.08087 0 Loop time of 0.537951 on 1 procs for 680 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 = -389.080368763 -389.080871726 -389.080871726 Force two-norm initial, final = 0.393556 2.25498e-12 Force max component initial, final = 0.386583 8.70069e-13 Final line search alpha, max atom move = 1 8.70069e-13 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44629 | 0.44629 | 0.44629 | 0.0 | 82.96 Neigh | 0.014619 | 0.014619 | 0.014619 | 0.0 | 2.72 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 3.28 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.12 Other | | 0.05863 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 299421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299421 -389.10027 -389.10027 72.525689 -64.681734 70.770192 211.48861 -389.10027 0 299500 -389.10052 -389.10052 2.0047287 -3.6529888 8.4674006 1.1997743 -389.10052 0 299600 -389.10053 -389.10053 0.61031752 1.9745839 -0.70332783 0.55969651 -389.10053 0 299700 -389.10053 -389.10053 2.6272424 3.015379 1.6699067 3.1964416 -389.10053 0 299800 -389.10053 -389.10053 0.26625316 0.12109388 0.38556785 0.29209776 -389.10053 0 299900 -389.10053 -389.10053 0.071966157 0.18235172 0.13428475 -0.100738 -389.10053 0 300000 -389.10053 -389.10053 0.1209812 0.3386014 -0.19640758 0.22074977 -389.10053 0 300100 -389.10053 -389.10053 0.035548211 0.059198111 0.022621349 0.024825173 -389.10053 0 300200 -389.10053 -389.10053 0.0081385986 0.0082154406 0.0079703842 0.008229971 -389.10053 0 300300 -389.10053 -389.10053 -4.6580061e-07 -1.0319159e-06 -6.245414e-07 2.5905548e-07 -389.10053 0 300400 -389.10053 -389.10053 1.6120491e-07 1.813546e-07 1.3293833e-07 1.6932179e-07 -389.10053 0 300500 -389.10053 -389.10053 -6.7203058e-09 -3.9247625e-09 -1.3389282e-08 -2.846873e-09 -389.10053 0 300529 -389.10053 -389.10053 3.3356833e-09 8.3634678e-09 2.7152931e-09 -1.071711e-09 -389.10053 0 Loop time of 0.962212 on 1 procs for 1108 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 = -389.100273691 -389.100530722 -389.100530722 Force two-norm initial, final = 0.282693 1.13071e-11 Force max component initial, final = 0.254981 1.00862e-11 Final line search alpha, max atom move = 1 1.00862e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7972 | 0.7972 | 0.7972 | 0.0 | 82.85 Neigh | 0.027975 | 0.027975 | 0.027975 | 0.0 | 2.91 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 3.22 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.03 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.12 Other | | 0.1046 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 300529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300529 -389.12789 -389.12789 23.145506 -116.52403 86.316699 99.643849 -389.12789 0 300600 -389.12819 -389.12819 0.45464959 0.53698418 0.41873597 0.40822862 -389.12819 0 300700 -389.12819 -389.12819 0.0054933973 0.020560411 -0.012363215 0.0082829964 -389.12819 0 300800 -389.12819 -389.12819 0.019200709 0.026831216 0.014052421 0.016718489 -389.12819 0 300900 -389.12819 -389.12819 0.0066390228 0.0072891389 0.0075004157 0.0051275137 -389.12819 0 301000 -389.12819 -389.12819 -7.2230175e-10 -2.6436194e-07 1.697913e-07 9.2403739e-08 -389.12819 0 301100 -389.12819 -389.12819 -9.7750831e-08 -9.5755268e-08 -9.1300768e-08 -1.0619646e-07 -389.12819 0 301157 -389.12819 -389.12819 -2.8365679e-09 -2.6615003e-09 1.2395593e-11 -5.860599e-09 -389.12819 0 Loop time of 0.524205 on 1 procs for 628 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 = -389.127886067 -389.12818612 -389.12818612 Force two-norm initial, final = 0.221471 9.71073e-12 Force max component initial, final = 0.1405 7.06566e-12 Final line search alpha, max atom move = 1 7.06566e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44297 | 0.44297 | 0.44297 | 0.0 | 84.50 Neigh | 0.010529 | 0.010529 | 0.010529 | 0.0 | 2.01 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 3.28 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05272 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 301157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301157 -389.16137 -389.16137 -14.928963 -129.00128 90.270707 -6.0563146 -389.16137 0 301200 -389.16196 -389.16196 -2.1884977 -8.000741 0.90409261 0.53115534 -389.16196 0 301300 -389.16196 -389.16196 -0.0052284766 -0.028049051 0.017090341 -0.0047267194 -389.16196 0 301400 -389.16196 -389.16196 -0.00016247555 0.00027768071 -0.00064163786 -0.0001234695 -389.16196 0 301500 -389.16196 -389.16196 -0.00019393403 -0.00013910681 -0.00030041981 -0.00014227546 -389.16196 0 301600 -389.16196 -389.16196 2.3075759e-07 2.8766823e-07 -2.1964571e-07 6.2425023e-07 -389.16196 0 301700 -389.16196 -389.16196 -2.9244314e-09 1.6563649e-09 -2.8597686e-09 -7.5698904e-09 -389.16196 0 301717 -389.16196 -389.16196 4.4726492e-09 3.3959328e-09 2.0953969e-10 9.8124752e-09 -389.16196 0 Loop time of 0.474234 on 1 procs for 560 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 = -389.161367418 -389.161956782 -389.161956782 Force two-norm initial, final = 0.209294 1.63051e-11 Force max component initial, final = 0.155547 1.18311e-11 Final line search alpha, max atom move = 1 1.18311e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40325 | 0.40325 | 0.40325 | 0.0 | 85.03 Neigh | 0.0048671 | 0.0048671 | 0.0048671 | 0.0 | 1.03 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 3.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.13 Other | | 0.04974 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 301717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301717 -389.19959 -389.19959 -54.098567 -122.18843 73.276342 -113.38362 -389.19959 0 301800 -389.20062 -389.20062 1.2520902 1.2941656 1.1225693 1.3395358 -389.20062 0 301900 -389.20062 -389.20062 -0.057024864 -0.038401475 -0.077832028 -0.054841091 -389.20062 0 302000 -389.20062 -389.20062 -0.0056141104 -0.012165812 0.0057349401 -0.01041146 -389.20062 0 302100 -389.20062 -389.20062 0.00022742978 0.00013278746 -4.806549e-06 0.00055430844 -389.20062 0 302200 -389.20062 -389.20062 3.8466686e-08 2.6607086e-07 -5.1971483e-08 -9.869932e-08 -389.20062 0 302300 -389.20062 -389.20062 3.9584886e-09 -4.9833842e-09 2.600324e-08 -9.1443903e-09 -389.20062 0 302331 -389.20062 -389.20062 -7.0717238e-09 -1.5452008e-08 -5.7121442e-09 -5.1018715e-11 -389.20062 0 Loop time of 0.52547 on 1 procs for 614 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 = -389.199587869 -389.200624914 -389.200624914 Force two-norm initial, final = 0.244373 2.00854e-11 Force max component initial, final = 0.147324 1.86318e-11 Final line search alpha, max atom move = 1 1.86318e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43396 | 0.43396 | 0.43396 | 0.0 | 82.58 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 3.74 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 3.39 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.12 Other | | 0.05325 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302331 -389.23956 -389.23956 -69.945409 -88.368928 40.725821 -162.19312 -389.23956 0 302400 -389.2406 -389.2406 0.92972489 1.5663267 1.33033 -0.10748206 -389.2406 0 302500 -389.24061 -389.24061 0.58693812 0.7236993 0.6155387 0.42157636 -389.24061 0 302600 -389.24061 -389.24061 0.76669995 0.64873064 0.73363173 0.91773749 -389.24061 0 302700 -389.24061 -389.24061 -1.0218809 -1.0646331 -0.95052912 -1.0504804 -389.24061 0 302800 -389.24061 -389.24061 -0.72793756 -0.79859902 -0.72392909 -0.66128458 -389.24061 0 302900 -389.24061 -389.24061 0.16497034 0.16891096 0.35894636 -0.032946294 -389.24061 0 303000 -389.24061 -389.24061 -0.34241242 -0.28210704 -0.27069353 -0.47443669 -389.24061 0 303100 -389.24061 -389.24061 -0.016521098 0.0014542319 0.00048947012 -0.051506997 -389.24061 0 303200 -389.24061 -389.24061 0.0016512499 0.0016216609 0.0014888754 0.0018432132 -389.24061 0 303300 -389.24061 -389.24061 -0.00048832307 -0.00045610346 -0.00053966513 -0.00046920061 -389.24061 0 303393 -389.24061 -389.24061 -8.5838088e-08 8.9116197e-06 -1.4605429e-05 5.4362954e-06 -389.24061 0 Loop time of 0.90414 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239562793 -389.240611797 -389.240611797 Force two-norm initial, final = 0.249156 2.21362e-08 Force max component initial, final = 0.195534 1.76022e-08 Final line search alpha, max atom move = 1 1.76022e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76277 | 0.76277 | 0.76277 | 0.0 | 84.36 Neigh | 0.015805 | 0.015805 | 0.015805 | 0.0 | 1.75 Comm | 0.030217 | 0.030217 | 0.030217 | 0.0 | 3.34 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.13 Other | | 0.09399 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 303393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303393 -389.27743 -389.27743 -77.909693 -52.139242 9.0690173 -190.65886 -389.27743 0 303400 -389.27803 -389.27803 -128.4095 -142.80343 -107.52832 -134.89675 -389.27803 0 303500 -389.27832 -389.27832 -0.30452073 0.13209446 0.46380386 -1.5094605 -389.27832 0 303600 -389.27832 -389.27832 0.55871175 1.5406437 0.45753293 -0.32204137 -389.27832 0 303700 -389.27832 -389.27832 0.47933682 0.47024074 0.23471224 0.73305748 -389.27832 0 303800 -389.27832 -389.27832 -0.0084058503 -0.018467828 -0.015932279 0.0091825557 -389.27832 0 303900 -389.27832 -389.27832 -3.0208803e-05 -6.8993812e-05 -1.3437341e-05 -8.195256e-06 -389.27832 0 304000 -389.27832 -389.27832 5.497178e-08 -5.2071958e-07 1.3226021e-07 5.533747e-07 -389.27832 0 304078 -389.27832 -389.27832 -4.5288315e-09 -3.7610436e-09 8.6355613e-09 -1.8461012e-08 -389.27832 0 Loop time of 0.591942 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 = -389.277425365 -389.278320775 -389.278320775 Force two-norm initial, final = 0.252759 2.63853e-11 Force max component initial, final = 0.229816 2.2255e-11 Final line search alpha, max atom move = 1 2.2255e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48481 | 0.48481 | 0.48481 | 0.0 | 81.90 Neigh | 0.025341 | 0.025341 | 0.025341 | 0.0 | 4.28 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 3.38 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.12 Other | | 0.06096 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 304078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304078 -389.30909 -389.30909 -47.087996 32.334885 0.26666513 -173.86554 -389.30909 0 304100 -389.30951 -389.30951 0.35299937 -2.7541196 -1.423083 5.2362007 -389.30951 0 304200 -389.30959 -389.30959 -0.45902197 -0.8073933 -0.40454383 -0.1651288 -389.30959 0 304300 -389.30959 -389.30959 -0.64826843 -0.71211308 -0.48396732 -0.74872487 -389.30959 0 304400 -389.30959 -389.30959 -0.19532077 0.075129332 0.12661896 -0.78771059 -389.30959 0 304500 -389.30959 -389.30959 -0.0054433537 -0.012974492 -0.0014261938 -0.001929375 -389.30959 0 304600 -389.30959 -389.30959 6.312988e-05 0.00010538224 0.00024761247 -0.00016360506 -389.30959 0 304700 -389.30959 -389.30959 -4.6910624e-06 -1.3937361e-06 -2.2398274e-05 9.7188231e-06 -389.30959 0 304800 -389.30959 -389.30959 -9.7599521e-08 -2.8017351e-06 2.8412416e-06 -3.3230508e-07 -389.30959 0 304900 -389.30959 -389.30959 1.1083737e-08 -1.9862554e-08 -1.1771431e-09 5.4290909e-08 -389.30959 0 305000 -389.30959 -389.30959 -4.7875031e-09 -2.0676997e-09 -2.2714512e-09 -1.0023358e-08 -389.30959 0 305012 -389.30959 -389.30959 -2.7219136e-09 -1.9966642e-09 -3.8385928e-09 -2.3304836e-09 -389.30959 0 Loop time of 0.80061 on 1 procs for 934 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 = -389.309093057 -389.309587104 -389.309587104 Force two-norm initial, final = 0.219693 7.57852e-12 Force max component initial, final = 0.209538 4.62536e-12 Final line search alpha, max atom move = 1 4.62536e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66775 | 0.66775 | 0.66775 | 0.0 | 83.40 Neigh | 0.026367 | 0.026367 | 0.026367 | 0.0 | 3.29 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 3.18 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.03 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.12 Other | | 0.07979 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 305012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305012 -389.32937 -389.32937 -8.9763998 111.91052 3.8683087 -142.70803 -389.32937 0 305100 -389.32954 -389.32954 10.75398 9.5380973 7.7148012 15.009041 -389.32954 0 305200 -389.32955 -389.32955 1.8581106 1.6314586 2.080428 1.8624452 -389.32955 0 305300 -389.32956 -389.32956 -0.0026497161 -0.0070484021 0.00221105 -0.0031117961 -389.32956 0 305400 -389.32956 -389.32956 -0.0010837199 0.00039125173 -0.0024560569 -0.0011863545 -389.32956 0 305500 -389.32956 -389.32956 6.8263206e-09 -4.3682674e-08 7.5238253e-08 -1.1076617e-08 -389.32956 0 305592 -389.32956 -389.32956 1.1030459e-08 1.0163828e-08 1.3211688e-08 9.7158596e-09 -389.32956 0 Loop time of 0.652866 on 1 procs for 580 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 = -389.329366579 -389.329555032 -389.329555032 Force two-norm initial, final = 0.219709 2.3327e-11 Force max component initial, final = 0.171967 1.59196e-11 Final line search alpha, max atom move = 1 1.59196e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50296 | 0.50296 | 0.50296 | 0.0 | 77.04 Neigh | 0.068806 | 0.068806 | 0.068806 | 0.0 | 10.54 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 2.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.10 Other | | 0.06169 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 110 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 : 305592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305592 -389.3336 -389.3336 7.9985619 144.58292 6.231112 -126.81834 -389.3336 0 305600 -389.33368 -389.33368 -1.9616046 -13.391312 24.409725 -16.903227 -389.33368 0 305700 -389.33372 -389.33372 2.8712566 2.5849377 3.2564147 2.7724174 -389.33372 0 305800 -389.33372 -389.33372 -1.0776629 -0.67397083 -1.5618466 -0.99717136 -389.33372 0 305900 -389.33372 -389.33372 0.060203351 0.17051302 0.0051399566 0.004957077 -389.33372 0 306000 -389.33372 -389.33372 0.031911233 0.027917224 0.033945147 0.033871329 -389.33372 0 306100 -389.33372 -389.33372 -9.7727531e-05 -0.00029975721 -6.075883e-05 6.7333451e-05 -389.33372 0 306200 -389.33372 -389.33372 -3.62562e-06 -3.1656769e-06 -1.1355171e-06 -6.5756661e-06 -389.33372 0 306300 -389.33372 -389.33372 1.1755164e-06 1.3749391e-06 2.3189088e-06 -1.6729861e-07 -389.33372 0 306400 -389.33372 -389.33372 7.4392921e-08 2.7273485e-09 8.9247339e-08 1.3120407e-07 -389.33372 0 306402 -389.33372 -389.33372 -3.9691273e-08 -4.8001508e-08 -5.6072635e-08 -1.4999675e-08 -389.33372 0 Loop time of 0.706801 on 1 procs for 810 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 = -389.333603533 -389.333718401 -389.333718401 Force two-norm initial, final = 0.232644 9.18635e-11 Force max component initial, final = 0.174219 6.75664e-11 Final line search alpha, max atom move = 1 6.75664e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60268 | 0.60268 | 0.60268 | 0.0 | 85.27 Neigh | 0.0083017 | 0.0083017 | 0.0083017 | 0.0 | 1.17 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.08 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.12 Other | | 0.07298 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 306402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306402 -389.31878 -389.31878 7.8350672 110.81613 8.1883666 -95.499297 -389.31878 0 306500 -389.31894 -389.31894 2.3143752 4.1307674 3.4993509 -0.68699261 -389.31894 0 306600 -389.31895 -389.31895 1.6060164 1.3018065 1.7186184 1.7976244 -389.31895 0 306700 -389.31895 -389.31895 -0.050694962 -0.010030222 -0.22860328 0.086548614 -389.31895 0 306800 -389.31895 -389.31895 -0.0040376964 -0.081782913 0.046043955 0.023625868 -389.31895 0 306831 -389.31895 -389.31895 0.0049021782 0.015778522 -0.039410933 0.038338946 -389.31895 0 Loop time of 0.390959 on 1 procs for 429 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 = -389.318778201 -389.318947458 -389.318947458 Force two-norm initial, final = 0.182561 7.05155e-05 Force max component initial, final = 0.133531 4.74893e-05 Final line search alpha, max atom move = 1 4.74893e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31706 | 0.31706 | 0.31706 | 0.0 | 81.10 Neigh | 0.020569 | 0.020569 | 0.020569 | 0.0 | 5.26 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 3.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.14 Other | | 0.0397 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 306831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306831 -389.28306 -389.28306 23.221035 61.630508 -2.4178335 10.45043 -389.28306 0 306900 -389.28367 -389.28367 -0.15168731 -0.086471798 -0.51129214 0.14270199 -389.28367 0 307000 -389.28367 -389.28367 -7.3483518e-05 -8.7648213e-05 -0.0002555297 0.00012272736 -389.28367 0 307100 -389.28367 -389.28367 -4.0629068e-05 -4.7248872e-05 3.5285934e-05 -0.00010992426 -389.28367 0 307200 -389.28367 -389.28367 -2.3903199e-08 -4.6663991e-08 -3.0077323e-08 5.0317181e-09 -389.28367 0 307283 -389.28367 -389.28367 -1.248269e-08 -1.5478249e-08 -8.358341e-09 -1.361148e-08 -389.28367 0 Loop time of 0.376271 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283057588 -389.283671331 -389.283671331 Force two-norm initial, final = 0.123962 3.89802e-11 Force max component initial, final = 0.0742641 1.86509e-11 Final line search alpha, max atom move = 1 1.86509e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31912 | 0.31912 | 0.31912 | 0.0 | 84.81 Neigh | 0.0054197 | 0.0054197 | 0.0054197 | 0.0 | 1.44 Comm | 0.012057 | 0.012057 | 0.012057 | 0.0 | 3.20 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.03914 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 307283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307283 -389.22691 -389.22691 32.262363 0.92248212 -13.837937 109.70254 -389.22691 0 307300 -389.22823 -389.22823 13.174386 12.259528 13.943925 13.319706 -389.22823 0 307400 -389.22825 -389.22825 0.68017882 0.64391131 0.32994669 1.0666785 -389.22825 0 307500 -389.22825 -389.22825 -0.0016920837 0.13245914 -0.085352948 -0.05218244 -389.22825 0 307600 -389.22825 -389.22825 0.0091961184 0.014868221 0.0072318602 0.0054882738 -389.22825 0 307692 -389.22825 -389.22825 -0.0015680792 -0.0024086232 -0.0016008284 -0.0006947861 -389.22825 0 Loop time of 0.360847 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226911033 -389.228252263 -389.228252263 Force two-norm initial, final = 0.196543 3.78782e-06 Force max component initial, final = 0.132195 2.90279e-06 Final line search alpha, max atom move = 1 2.90279e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29584 | 0.29584 | 0.29584 | 0.0 | 81.99 Neigh | 0.015957 | 0.015957 | 0.015957 | 0.0 | 4.42 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 3.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.12 Other | | 0.03667 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307692 -389.15304 -389.15304 20.60986 -82.263904 -32.358473 176.45196 -389.15304 0 307700 -389.15494 -389.15494 -8.2504758 -4.7928126 -6.0332642 -13.92535 -389.15494 0 307800 -389.15503 -389.15503 -1.4713757 -3.5109847 -1.5317229 0.62858063 -389.15503 0 307900 -389.15503 -389.15503 -0.18292864 -0.21075594 -0.24343897 -0.094591022 -389.15503 0 308000 -389.15503 -389.15503 -0.030859015 0.0040911323 -0.041225154 -0.055443022 -389.15503 0 308100 -389.15503 -389.15503 -8.1640098e-06 3.7701566e-05 3.0606844e-05 -9.2800439e-05 -389.15503 0 308200 -389.15503 -389.15503 -4.9297486e-08 4.1098277e-07 -7.5854932e-09 -5.5128973e-07 -389.15503 0 308300 -389.15503 -389.15503 -1.6135745e-08 -7.4859778e-08 -2.3279446e-08 4.973199e-08 -389.15503 0 308346 -389.15503 -389.15503 -2.7226185e-08 -2.8159397e-08 -3.6484653e-08 -1.7034505e-08 -389.15503 0 Loop time of 0.550432 on 1 procs for 654 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 = -389.153039643 -389.155028027 -389.155028027 Force two-norm initial, final = 0.295789 5.95002e-11 Force max component initial, final = 0.212641 4.39677e-11 Final line search alpha, max atom move = 1 4.39677e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46181 | 0.46181 | 0.46181 | 0.0 | 83.90 Neigh | 0.013592 | 0.013592 | 0.013592 | 0.0 | 2.47 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 3.23 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.12 Other | | 0.05642 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 308346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308346 -389.0656 -389.0656 12.568837 -142.34714 -55.535108 235.58875 -389.0656 0 308400 -389.06822 -389.06822 -0.39070699 0.81178066 -0.42916228 -1.5547393 -389.06822 0 308500 -389.06823 -389.06823 1.4088331 0.85722164 1.1373915 2.2318863 -389.06823 0 308600 -389.06823 -389.06823 0.10739932 0.029677671 0.26874409 0.023776197 -389.06823 0 308700 -389.06823 -389.06823 -0.66774792 -0.880515 -1.2429195 0.12019074 -389.06823 0 308800 -389.06823 -389.06823 -0.052346196 -0.027481864 -0.071390324 -0.058166399 -389.06823 0 308900 -389.06823 -389.06823 7.3002875e-05 6.791662e-05 8.3011786e-05 6.8080219e-05 -389.06823 0 309000 -389.06823 -389.06823 1.3577298e-07 7.0487581e-08 1.7687577e-07 1.5995559e-07 -389.06823 0 309100 -389.06823 -389.06823 6.2174252e-08 7.8810717e-08 5.2320886e-08 5.5391154e-08 -389.06823 0 309122 -389.06823 -389.06823 -6.074983e-09 -8.2459446e-09 -3.4624635e-09 -6.5165409e-09 -389.06823 0 Loop time of 0.641951 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065595381 -389.068227474 -389.068227474 Force two-norm initial, final = 0.392942 1.59859e-11 Force max component initial, final = 0.283916 9.94022e-12 Final line search alpha, max atom move = 1 9.94022e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54071 | 0.54071 | 0.54071 | 0.0 | 84.23 Neigh | 0.011416 | 0.011416 | 0.011416 | 0.0 | 1.78 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 3.28 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.12 Other | | 0.06783 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 309122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309122 -388.97135 -388.97135 49.264439 -138.19126 -56.899158 342.88373 -388.97135 0 309200 -388.97506 -388.97506 -8.7960088 -9.3474608 -12.678205 -4.3623605 -388.97506 0 309300 -388.97507 -388.97507 0.017385948 -0.15446965 0.53468657 -0.32805908 -388.97507 0 309400 -388.97507 -388.97507 -0.0025331373 0.0019135229 0.0049126855 -0.01442562 -388.97507 0 309500 -388.97507 -388.97507 -1.6103596e-07 2.6034448e-06 -2.429446e-06 -6.5710676e-07 -388.97507 0 309600 -388.97507 -388.97507 -2.5259644e-08 -2.6068175e-08 4.3767677e-08 -9.3478433e-08 -388.97507 0 309700 -388.97507 -388.97507 8.5458411e-09 4.0143339e-08 -1.367112e-09 -1.3138704e-08 -388.97507 0 309775 -388.97507 -388.97507 -4.8132902e-10 3.1659882e-10 -3.7665047e-11 -1.7229208e-09 -388.97507 0 Loop time of 0.572926 on 1 procs for 653 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971348028 -388.975070818 -388.975070818 Force two-norm initial, final = 0.504446 2.42506e-12 Force max component initial, final = 0.413238 2.07592e-12 Final line search alpha, max atom move = 1 2.07592e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46789 | 0.46789 | 0.46789 | 0.0 | 81.67 Neigh | 0.02759 | 0.02759 | 0.02759 | 0.0 | 4.82 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 3.31 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.12 Other | | 0.05769 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 309775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309775 -388.88031 -388.88031 121.24796 -54.502828 -34.341883 452.5886 -388.88031 0 309800 -388.88471 -388.88471 29.053908 -42.620394 49.044239 80.737877 -388.88471 0 309900 -388.88507 -388.88507 2.0968766 2.6948808 2.0106661 1.585083 -388.88507 0 310000 -388.88507 -388.88507 1.2467702 1.2974649 1.2066119 1.236234 -388.88507 0 310100 -388.88507 -388.88507 0.7411547 1.714776 0.81956974 -0.31088163 -388.88507 0 310200 -388.88507 -388.88507 0.035324415 -0.087181961 -0.02414836 0.21730356 -388.88507 0 310298 -388.88507 -388.88507 0.05643644 0.059406463 0.070107762 0.039795096 -388.88507 0 Loop time of 0.499572 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.880312934 -388.885068075 -388.885068075 Force two-norm initial, final = 0.600152 0.000161356 Force max component initial, final = 0.545526 8.45355e-05 Final line search alpha, max atom move = 1 8.45355e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39998 | 0.39998 | 0.39998 | 0.0 | 80.06 Neigh | 0.031841 | 0.031841 | 0.031841 | 0.0 | 6.37 Comm | 0.016625 | 0.016625 | 0.016625 | 0.0 | 3.33 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.12 Other | | 0.05044 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 310298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310298 -388.80211 -388.80211 217.89376 111.86574 4.5506079 537.26492 -388.80211 0 310300 -388.80241 -388.80241 3.2072732 41.110135 73.495738 -104.98405 -388.80241 0 310400 -388.80781 -388.80781 -1.3798868 3.4540056 -7.4360204 -0.15764551 -388.80781 0 310500 -388.80782 -388.80782 0.52629859 0.3045828 0.7788543 0.49545866 -388.80782 0 310600 -388.80782 -388.80782 1.2954307 1.4965902 1.1376172 1.2520847 -388.80782 0 310700 -388.80782 -388.80782 -0.19433401 -0.55355442 -0.033036495 0.0035888846 -388.80782 0 310800 -388.80782 -388.80782 -0.13585957 -0.069381327 -0.2239274 -0.11426998 -388.80782 0 310900 -388.80782 -388.80782 -0.079150087 -0.071383062 -0.087581643 -0.078485556 -388.80782 0 311000 -388.80782 -388.80782 -0.14092622 -0.1247961 -0.1766849 -0.12129767 -388.80782 0 311100 -388.80782 -388.80782 -0.00060232009 -0.0008885643 -0.00031646136 -0.00060193463 -388.80782 0 311200 -388.80782 -388.80782 -1.4862565e-05 6.9576232e-05 2.9385017e-05 -0.00014354894 -388.80782 0 311300 -388.80782 -388.80782 2.513758e-07 -5.9013114e-07 2.320757e-06 -9.7649845e-07 -388.80782 0 311400 -388.80782 -388.80782 -3.2822821e-09 1.1447399e-09 -5.8082934e-08 4.7091347e-08 -388.80782 0 311500 -388.80782 -388.80782 -1.5909401e-08 -3.9652372e-08 -2.1941732e-08 1.3865901e-08 -388.80782 0 311600 -388.80782 -388.80782 1.545388e-08 1.8788169e-08 1.0812219e-08 1.6761253e-08 -388.80782 0 311643 -388.80782 -388.80782 8.3690363e-10 -5.9783305e-10 -5.5224238e-10 3.6607863e-09 -388.80782 0 Loop time of 1.18131 on 1 procs for 1345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802105668 -388.80782469 -388.80782469 Force two-norm initial, final = 0.702472 5.07331e-12 Force max component initial, final = 0.647794 4.41346e-12 Final line search alpha, max atom move = 1 4.41346e-12 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98201 | 0.98201 | 0.98201 | 0.0 | 83.13 Neigh | 0.037362 | 0.037362 | 0.037362 | 0.0 | 3.16 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 3.25 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.03 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.12 Other | | 0.1217 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 311643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311643 -388.74281 -388.74281 253.51376 249.14782 1.194925 510.19854 -388.74281 0 311700 -388.74785 -388.74785 -2.9233213 -2.1360071 -3.9217559 -2.712201 -388.74785 0 311800 -388.74804 -388.74804 -9.032506 -13.878204 -6.3204686 -6.8988454 -388.74804 0 311900 -388.74805 -388.74805 1.6302916 1.6256828 1.8540882 1.4111037 -388.74805 0 312000 -388.74805 -388.74805 0.20228181 0.1683375 0.16569808 0.27280984 -388.74805 0 312100 -388.74805 -388.74805 -0.020530551 -0.021827149 -0.018956464 -0.02080804 -388.74805 0 312200 -388.74805 -388.74805 -0.0016198395 -0.0017304158 -0.0016790901 -0.0014500125 -388.74805 0 312300 -388.74805 -388.74805 -1.0840028e-05 -9.7241931e-06 -1.4717734e-05 -8.0781556e-06 -388.74805 0 312400 -388.74805 -388.74805 1.4193332e-08 1.5506915e-08 2.0392902e-08 6.6801789e-09 -388.74805 0 312500 -388.74805 -388.74805 -2.7881755e-09 -1.3831593e-08 7.9023038e-09 -2.4352371e-09 -388.74805 0 312600 -388.74805 -388.74805 -2.2507442e-09 -2.6162906e-09 -1.3654348e-09 -2.7705072e-09 -388.74805 0 312700 -388.74805 -388.74805 1.4916831e-09 2.3742446e-09 -4.5886023e-10 2.5596651e-09 -388.74805 0 312777 -388.74805 -388.74805 -7.5764275e-10 -8.1054918e-10 -2.2315196e-10 -1.2392271e-09 -388.74805 0 Loop time of 1.00251 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 = -388.742808718 -388.748047442 -388.748047442 Force two-norm initial, final = 0.714787 1.9734e-12 Force max component initial, final = 0.6155 1.49493e-12 Final line search alpha, max atom move = 1 1.49493e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82146 | 0.82146 | 0.82146 | 0.0 | 81.94 Neigh | 0.04522 | 0.04522 | 0.04522 | 0.0 | 4.51 Comm | 0.032996 | 0.032996 | 0.032996 | 0.0 | 3.29 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.12 Other | | 0.1014 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 312777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312777 -388.6996 -388.6996 215.89489 250.81271 -27.413386 424.28534 -388.6996 0 312800 -388.70296 -388.70296 10.61294 16.648752 5.6406946 9.5493733 -388.70296 0 312900 -388.70368 -388.70368 -2.6119098 -2.1581767 -3.1708176 -2.5067353 -388.70368 0 313000 -388.7037 -388.7037 -3.3902416 -2.8803047 -5.1444789 -2.1459411 -388.7037 0 313100 -388.70371 -388.70371 -0.78407965 -0.37249035 -0.95920652 -1.0205421 -388.70371 0 313200 -388.70371 -388.70371 -0.0054380982 -0.052173012 0.017840706 0.018018012 -388.70371 0 313243 -388.70371 -388.70371 0.00057310249 0.0020281273 0.0027895243 -0.0030983441 -388.70371 0 Loop time of 0.431792 on 1 procs for 466 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 = -388.699602713 -388.703708482 -388.703708482 Force two-norm initial, final = 0.61695 1.05166e-05 Force max component initial, final = 0.512198 3.73998e-06 Final line search alpha, max atom move = 1 3.73998e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33883 | 0.33883 | 0.33883 | 0.0 | 78.47 Neigh | 0.035601 | 0.035601 | 0.035601 | 0.0 | 8.24 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 3.40 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.12 Other | | 0.04206 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 313243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313243 -388.66886 -388.66886 150.62966 184.5485 -56.837983 324.17846 -388.66886 0 313300 -388.67157 -388.67157 -49.406053 1.9435895 -69.844288 -80.317462 -388.67157 0 313400 -388.67175 -388.67175 -0.52621659 -0.9975012 0.037969657 -0.61911824 -388.67175 0 313500 -388.67175 -388.67175 -0.77153078 -1.2980481 -0.65876988 -0.35777433 -388.67175 0 313600 -388.67175 -388.67175 -0.31713196 -0.27710495 -0.27646544 -0.39782549 -388.67175 0 313700 -388.67175 -388.67175 -0.58657208 -0.54807768 -0.58339393 -0.62824462 -388.67175 0 313800 -388.67175 -388.67175 -0.2830476 -0.45597812 -0.41961084 0.026446164 -388.67175 0 313900 -388.67175 -388.67175 -0.10101647 -0.074813709 -0.063497058 -0.16473864 -388.67175 0 314000 -388.67175 -388.67175 0.50284905 0.36205351 0.56988842 0.57660522 -388.67175 0 314100 -388.67175 -388.67175 0.17541428 0.18339587 0.032456584 0.3103904 -388.67175 0 314200 -388.67175 -388.67175 0.023767092 0.02946461 0.0028347852 0.039001881 -388.67175 0 314300 -388.67175 -388.67175 -0.018273978 -0.029286615 -0.00063914834 -0.02489617 -388.67175 0 314400 -388.67175 -388.67175 0.00030254361 3.9275779e-05 -0.0001035517 0.00097190675 -388.67175 0 314500 -388.67175 -388.67175 4.4441386e-07 -1.6914043e-07 1.0057348e-06 4.9664723e-07 -388.67175 0 314600 -388.67175 -388.67175 -3.0193891e-09 2.0616481e-09 -9.4660309e-09 -1.6537846e-09 -388.67175 0 314700 -388.67175 -388.67175 4.1281258e-09 5.5387223e-09 -2.2103171e-09 9.0559723e-09 -388.67175 0 314716 -388.67175 -388.67175 1.5619585e-09 8.6360588e-11 -3.853039e-10 4.9848189e-09 -388.67175 0 Loop time of 1.28957 on 1 procs for 1473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.668863403 -388.671747929 -388.671747929 Force two-norm initial, final = 0.470623 6.64924e-12 Force max component initial, final = 0.391612 6.02096e-12 Final line search alpha, max atom move = 1 6.02096e-12 Iterations, force evaluations = 1473 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 83.38 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 2.83 Comm | 0.042285 | 0.042285 | 0.042285 | 0.0 | 3.28 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.12 Other | | 0.1337 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 314716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314716 -388.65059 -388.65059 103.00517 144.70741 -55.940619 220.24873 -388.65059 0 314800 -388.65245 -388.65245 2.2372325 4.9000432 -1.1916409 3.0032951 -388.65245 0 314900 -388.65247 -388.65247 -0.4062276 -1.2275003 0.4749535 -0.466136 -388.65247 0 315000 -388.65247 -388.65247 -0.020886725 -0.0094339248 0.054837079 -0.10806333 -388.65247 0 315100 -388.65247 -388.65247 -0.080232557 -0.6147773 0.22717538 0.14690425 -388.65247 0 315200 -388.65247 -388.65247 -0.003431065 -0.0021559436 0.0029250318 -0.011062283 -388.65247 0 315300 -388.65247 -388.65247 -5.291787e-06 2.1547154e-05 1.893627e-05 -5.6358785e-05 -388.65247 0 315400 -388.65247 -388.65247 -1.1373381e-07 5.6461222e-07 -8.3805435e-08 -8.220082e-07 -388.65247 0 315500 -388.65247 -388.65247 1.1383779e-08 1.3040693e-08 2.4198539e-08 -3.0878948e-09 -388.65247 0 315600 -388.65247 -388.65247 8.0849178e-09 4.9908987e-09 9.2887484e-09 9.9751062e-09 -388.65247 0 315700 -388.65247 -388.65247 8.3656812e-10 -1.3457087e-09 -2.9645164e-09 6.8199294e-09 -388.65247 0 315734 -388.65247 -388.65247 8.8221477e-10 9.6203563e-10 8.7002517e-11 1.5976062e-09 -388.65247 0 Loop time of 0.866871 on 1 procs for 1018 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650590039 -388.652467904 -388.652467904 Force two-norm initial, final = 0.335999 2.64065e-12 Force max component initial, final = 0.266227 1.93095e-12 Final line search alpha, max atom move = 1 1.93095e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71774 | 0.71774 | 0.71774 | 0.0 | 82.80 Neigh | 0.03199 | 0.03199 | 0.03199 | 0.0 | 3.69 Comm | 0.028248 | 0.028248 | 0.028248 | 0.0 | 3.26 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.12 Other | | 0.08763 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315734 -388.64616 -388.64616 30.885191 80.359754 -40.868507 53.164325 -388.64616 0 315800 -388.64638 -388.64638 -15.315586 -18.854092 -11.754125 -15.33854 -388.64638 0 315900 -388.6464 -388.6464 -0.59217343 -1.9917679 0.32052214 -0.1052745 -388.6464 0 316000 -388.6464 -388.6464 -0.11566951 -0.1909436 0.268893 -0.42495795 -388.6464 0 316100 -388.6464 -388.6464 -0.010137578 -0.016290754 0.0065169194 -0.0206389 -388.6464 0 316200 -388.6464 -388.6464 -0.0004929101 -0.0016166721 0.00083722846 -0.00069928666 -388.6464 0 316300 -388.6464 -388.6464 -2.2856705e-05 -1.5556061e-05 -3.544422e-05 -1.7569835e-05 -388.6464 0 316314 -388.6464 -388.6464 -1.8958023e-05 -1.2510385e-05 -7.9166987e-07 -4.3572015e-05 -388.6464 0 Loop time of 0.509543 on 1 procs for 580 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 = -388.646157705 -388.646401102 -388.646401102 Force two-norm initial, final = 0.130575 1.09097e-07 Force max component initial, final = 0.09719 5.26977e-08 Final line search alpha, max atom move = 1 5.26977e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42327 | 0.42327 | 0.42327 | 0.0 | 83.07 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 2.81 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 3.34 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.11 Other | | 0.05422 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316314 -388.65295 -388.65295 -37.115528 -11.693334 -18.582293 -81.070956 -388.65295 0 316400 -388.65308 -388.65308 0.24734391 0.34830835 0.33417109 0.059552283 -388.65308 0 316500 -388.65308 -388.65308 -0.01855927 0.085945537 -0.066979789 -0.074643559 -388.65308 0 316600 -388.65308 -388.65308 -0.01500626 0.14307423 -0.192835 0.0047419921 -388.65308 0 316700 -388.65308 -388.65308 -0.0003188683 -0.00058346969 0.0036822133 -0.0040553485 -388.65308 0 316800 -388.65308 -388.65308 -5.3771363e-06 0.00027796855 -0.00029463507 5.3510953e-07 -388.65308 0 316805 -388.65308 -388.65308 0.00014224985 0.00017445274 0.00011080837 0.00014148845 -388.65308 0 Loop time of 0.422524 on 1 procs for 491 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 = -388.652948223 -388.653080989 -388.653080989 Force two-norm initial, final = 0.10292 3.10934e-07 Force max component initial, final = 0.0980692 2.10996e-07 Final line search alpha, max atom move = 1 2.10996e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34563 | 0.34563 | 0.34563 | 0.0 | 81.80 Neigh | 0.019141 | 0.019141 | 0.019141 | 0.0 | 4.53 Comm | 0.014522 | 0.014522 | 0.014522 | 0.0 | 3.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.04264 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316805 -388.67102 -388.67102 -88.204962 -98.107516 5.9374414 -172.44481 -388.67102 0 316900 -388.67198 -388.67198 -0.15477489 -0.083950014 -0.53671199 0.15633733 -388.67198 0 317000 -388.67199 -388.67199 0.0072916955 -0.15027904 0.22310671 -0.050952583 -388.67199 0 317100 -388.67199 -388.67199 0.0029305221 0.0095026609 0.0032292155 -0.0039403103 -388.67199 0 317200 -388.67199 -388.67199 0.00013441161 -0.00041642262 0.0011937886 -0.00037413114 -388.67199 0 317300 -388.67199 -388.67199 1.9296731e-07 1.6542059e-07 2.5998106e-07 1.5350028e-07 -388.67199 0 317306 -388.67199 -388.67199 2.2405637e-07 4.9368159e-07 1.5149084e-07 2.6996672e-08 -388.67199 0 Loop time of 0.435402 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671023176 -388.671986149 -388.671986149 Force two-norm initial, final = 0.247551 6.27546e-10 Force max component initial, final = 0.20857 5.96943e-10 Final line search alpha, max atom move = 1 5.96943e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3482 | 0.3482 | 0.3482 | 0.0 | 79.97 Neigh | 0.027823 | 0.027823 | 0.027823 | 0.0 | 6.39 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 3.54 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.04336 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 317306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317306 -388.69914 -388.69914 -116.73886 -152.73864 27.363078 -224.84101 -388.69914 0 317400 -388.70075 -388.70075 7.9261699 20.849089 13.931803 -11.002383 -388.70075 0 317500 -388.70079 -388.70079 10.101625 11.910665 13.597596 4.7966141 -388.70079 0 317600 -388.70081 -388.70081 6.4586992 7.0938591 7.3653882 4.9168502 -388.70081 0 317700 -388.70081 -388.70081 -0.012411302 -0.17947067 0.16155103 -0.019314269 -388.70081 0 317800 -388.70081 -388.70081 -0.040242921 -0.21938855 0.069682799 0.028976988 -388.70081 0 317900 -388.70081 -388.70081 -0.12706022 -0.31621436 -0.043753218 -0.021213086 -388.70081 0 318000 -388.70081 -388.70081 -0.065078906 -0.082590171 -0.056904267 -0.05574228 -388.70081 0 318100 -388.70081 -388.70081 2.1930254e-05 5.2126886e-05 -7.6337101e-06 2.1297584e-05 -388.70081 0 318200 -388.70081 -388.70081 -9.384321e-07 -9.4023614e-06 1.0579684e-05 -3.9926184e-06 -388.70081 0 318300 -388.70081 -388.70081 -4.6977811e-08 -2.2537989e-08 -8.6075911e-08 -3.2319534e-08 -388.70081 0 318306 -388.70081 -388.70081 -7.1111634e-09 -7.0425404e-09 -7.9491191e-09 -6.3418308e-09 -388.70081 0 Loop time of 1.07238 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699140351 -388.700810647 -388.700810647 Force two-norm initial, final = 0.343858 2.0036e-11 Force max component initial, final = 0.27185 9.60619e-12 Final line search alpha, max atom move = 1 9.60619e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73571 | 0.73571 | 0.73571 | 0.0 | 68.61 Neigh | 0.1993 | 0.1993 | 0.1993 | 0.0 | 18.59 Comm | 0.041633 | 0.041633 | 0.041633 | 0.0 | 3.88 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.10 Other | | 0.09441 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 410 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318306 -388.73382 -388.73382 -148.14207 -191.14462 27.853997 -281.13559 -388.73382 0 318400 -388.73613 -388.73613 -0.41819342 -2.0713504 2.8282526 -2.0114825 -388.73613 0 318500 -388.73613 -388.73613 -0.082210169 0.080884315 -0.49755367 0.17003885 -388.73613 0 318600 -388.73613 -388.73613 -0.049777183 -0.050401247 0.021902816 -0.12083312 -388.73613 0 318700 -388.73613 -388.73613 -0.37980609 -0.19531849 -0.6144745 -0.32962528 -388.73613 0 318800 -388.73613 -388.73613 -0.026189479 -0.016073156 -0.030556783 -0.031938499 -388.73613 0 318900 -388.73613 -388.73613 -0.00027126645 -0.00021452615 -0.00035504987 -0.00024422334 -388.73613 0 319000 -388.73613 -388.73613 -4.3571079e-06 -1.5434879e-05 -1.5955328e-05 1.8318883e-05 -388.73613 0 319100 -388.73613 -388.73613 4.0908716e-08 -7.4331321e-08 2.1922722e-07 -2.2169747e-08 -388.73613 0 319166 -388.73613 -388.73613 9.6715449e-10 4.8356148e-09 2.4784563e-09 -4.4126076e-09 -388.73613 0 Loop time of 0.720633 on 1 procs for 860 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 = -388.733822648 -388.736133371 -388.736133371 Force two-norm initial, final = 0.428902 9.37802e-12 Force max component initial, final = 0.339791 5.84304e-12 Final line search alpha, max atom move = 1 5.84304e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60274 | 0.60274 | 0.60274 | 0.0 | 83.64 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 2.56 Comm | 0.024318 | 0.024318 | 0.024318 | 0.0 | 3.37 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.13 Other | | 0.07404 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 319166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319166 -388.77708 -388.77708 -213.70163 -230.4137 -0.84021449 -409.85099 -388.77708 0 319200 -388.78048 -388.78048 5.1385744 -16.3944 2.3687949 29.441328 -388.78048 0 319300 -388.78093 -388.78093 3.5588988 10.45659 -4.3909212 4.6110275 -388.78093 0 319400 -388.78093 -388.78093 -3.083203 -0.94447746 -5.0310612 -3.2740704 -388.78093 0 319500 -388.78094 -388.78094 -0.24239907 -0.095093478 -0.31211815 -0.31998558 -388.78094 0 319600 -388.78094 -388.78094 -0.0015384612 0.0021989388 -0.00092991363 -0.0058844086 -388.78094 0 319700 -388.78094 -388.78094 -0.001317793 -0.0026303947 -0.0022689192 0.00094593498 -388.78094 0 319800 -388.78094 -388.78094 -6.4603487e-05 -3.6008341e-05 -9.5883296e-05 -6.1918824e-05 -388.78094 0 319900 -388.78094 -388.78094 -4.4538253e-08 8.112225e-07 7.2733351e-07 -1.6721708e-06 -388.78094 0 320000 -388.78094 -388.78094 3.5669156e-08 -1.0830663e-09 9.3498755e-08 1.459178e-08 -388.78094 0 320100 -388.78094 -388.78094 7.652564e-10 2.7749319e-10 2.5798654e-09 -5.6158942e-10 -388.78094 0 320200 -388.78094 -388.78094 6.8001254e-10 5.9150858e-10 9.3612556e-10 5.1240347e-10 -388.78094 0 320300 -388.78094 -388.78094 2.4254512e-10 2.5344867e-10 -3.1492985e-10 7.8911653e-10 -388.78094 0 320310 -388.78094 -388.78094 -4.2364546e-10 -3.6896607e-10 -3.5492239e-10 -5.4704792e-10 -388.78094 0 Loop time of 0.986087 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777077897 -388.780936714 -388.780936714 Force two-norm initial, final = 0.587067 1.40208e-12 Force max component initial, final = 0.495155 6.60913e-13 Final line search alpha, max atom move = 1 6.60913e-13 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79785 | 0.79785 | 0.79785 | 0.0 | 80.91 Neigh | 0.052998 | 0.052998 | 0.052998 | 0.0 | 5.37 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 3.50 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.12 Other | | 0.09925 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 320310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320310 -388.83633 -388.83633 -280.95642 -226.50606 -32.546718 -583.81647 -388.83633 0 320400 -388.84251 -388.84251 22.710547 27.259873 4.0132111 36.858557 -388.84251 0 320500 -388.84271 -388.84271 -8.7504265 -10.111666 -15.607245 -0.53236881 -388.84271 0 320600 -388.84271 -388.84271 0.022184875 -0.056923174 0.61764225 -0.49416445 -388.84271 0 320700 -388.84271 -388.84271 -0.73442915 -0.78788589 -0.48519811 -0.93020344 -388.84271 0 320800 -388.84271 -388.84271 -0.0026612418 0.0054393188 -0.0079416154 -0.0054814287 -388.84271 0 320900 -388.84271 -388.84271 -0.00049053974 -0.00041916862 -0.00059242985 -0.00046002075 -388.84271 0 320916 -388.84271 -388.84271 -4.1019235e-05 0.00041826837 6.9856016e-05 -0.00061118209 -388.84271 0 Loop time of 0.608691 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836325278 -388.842712572 -388.842712572 Force two-norm initial, final = 0.78051 9.16132e-07 Force max component initial, final = 0.704924 7.38022e-07 Final line search alpha, max atom move = 1 7.38022e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43221 | 0.43221 | 0.43221 | 0.0 | 71.01 Neigh | 0.098053 | 0.098053 | 0.098053 | 0.0 | 16.11 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 3.85 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.05422 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 205 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 : 320916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320916 -388.91728 -388.91728 -284.58845 -124.15339 -39.134886 -690.47707 -388.91728 0 321000 -388.92491 -388.92491 -11.889253 2.8482494 -16.693739 -21.822271 -388.92491 0 321100 -388.92495 -388.92495 2.4766234 2.0499945 1.3838228 3.9960527 -388.92495 0 321200 -388.92496 -388.92496 0.072151285 -0.22977628 -0.45547958 0.90170972 -388.92496 0 321300 -388.92496 -388.92496 0.030228351 0.014523465 0.010821377 0.06534021 -388.92496 0 321400 -388.92496 -388.92496 0.043393768 0.060595866 0.035529987 0.034055451 -388.92496 0 321500 -388.92496 -388.92496 0.0018705759 0.00081683677 0.0046864253 0.0001084657 -388.92496 0 321600 -388.92496 -388.92496 0.0060705477 0.0036937664 0.0086863733 0.0058315035 -388.92496 0 321700 -388.92496 -388.92496 0.00034278124 0.0003310296 0.00039871741 0.00029859671 -388.92496 0 321800 -388.92496 -388.92496 3.7076142e-08 -1.2571275e-06 2.1487642e-06 -7.804083e-07 -388.92496 0 321900 -388.92496 -388.92496 9.2694648e-10 -7.5093834e-09 -2.6264241e-09 1.2916647e-08 -388.92496 0 321948 -388.92496 -388.92496 4.8508416e-09 1.7501461e-08 -2.2480298e-08 1.9531362e-08 -388.92496 0 Loop time of 0.842109 on 1 procs for 1032 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 = -388.917275027 -388.924956516 -388.924956516 Force two-norm initial, final = 0.87712 4.19138e-11 Force max component initial, final = 0.833113 2.71025e-11 Final line search alpha, max atom move = 1 2.71025e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67749 | 0.67749 | 0.67749 | 0.0 | 80.45 Neigh | 0.052458 | 0.052458 | 0.052458 | 0.0 | 6.23 Comm | 0.029705 | 0.029705 | 0.029705 | 0.0 | 3.53 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.12 Other | | 0.08126 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 123 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 : 321948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321948 -389.01521 -389.01521 -222.82124 -3.0579781 1.711234 -667.11697 -389.01521 0 322000 -389.02174 -389.02174 163.55091 199.84476 133.02952 157.77844 -389.02174 0 322100 -389.02187 -389.02187 1.4124834 2.5992885 0.70725621 0.93090542 -389.02187 0 322200 -389.02187 -389.02187 1.9620379 -0.27060167 4.5185457 1.6381696 -389.02187 0 322300 -389.02187 -389.02187 0.3321245 0.08741637 -1.1466138 2.0555709 -389.02187 0 322400 -389.02187 -389.02187 0.023346183 0.16314241 -0.12138597 0.028282109 -389.02187 0 322500 -389.02187 -389.02187 -0.14888129 -0.16209903 -0.13921585 -0.145329 -389.02187 0 322600 -389.02187 -389.02187 -0.015736786 -0.043267657 0.037947402 -0.041890102 -389.02187 0 322700 -389.02187 -389.02187 -0.013148444 -0.009812213 0.0030270526 -0.032660172 -389.02187 0 322800 -389.02187 -389.02187 -9.711324e-06 -1.302921e-05 -5.3589389e-06 -1.0745823e-05 -389.02187 0 322887 -389.02187 -389.02187 1.5080355e-08 1.4448328e-08 2.1155315e-08 9.6374208e-09 -389.02187 0 Loop time of 0.724524 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015206663 -389.021874963 -389.021874963 Force two-norm initial, final = 0.837687 1.09072e-10 Force max component initial, final = 0.804413 2.63865e-11 Final line search alpha, max atom move = 1 2.63865e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60378 | 0.60378 | 0.60378 | 0.0 | 83.33 Neigh | 0.022902 | 0.022902 | 0.022902 | 0.0 | 3.16 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 3.39 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.11 Other | | 0.07226 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 322887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322887 -389.11813 -389.11813 -175.38244 53.713063 21.457617 -601.31801 -389.11813 0 322900 -389.12259 -389.12259 143.10398 20.938971 342.80498 65.567975 -389.12259 0 323000 -389.1234 -389.1234 -21.973189 -18.959787 -23.546014 -23.413764 -389.1234 0 323100 -389.12341 -389.12341 0.30183688 1.782687 -0.087046145 -0.79013019 -389.12341 0 323200 -389.12341 -389.12341 0.47914923 0.53106243 -0.59111471 1.4975 -389.12341 0 323300 -389.12342 -389.12342 0.39130735 0.36941686 0.41834609 0.38615909 -389.12342 0 323400 -389.12342 -389.12342 -6.4419435e-05 -0.00083281953 0.0016001538 -0.00096059254 -389.12342 0 323500 -389.12342 -389.12342 -0.00027841668 -2.0915599e-05 -0.00046405695 -0.0003502775 -389.12342 0 323600 -389.12342 -389.12342 -4.3508036e-06 -5.3329584e-06 -3.4374438e-06 -4.2820087e-06 -389.12342 0 323700 -389.12342 -389.12342 -3.0081081e-08 -3.1889609e-08 -3.4322589e-08 -2.4031046e-08 -389.12342 0 323733 -389.12342 -389.12342 -3.0776356e-09 -2.0314849e-09 -4.3142906e-09 -2.8871312e-09 -389.12342 0 Loop time of 0.749615 on 1 procs for 846 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.118130396 -389.123415206 -389.123415206 Force two-norm initial, final = 0.762215 8.60867e-12 Force max component initial, final = 0.724766 5.19799e-12 Final line search alpha, max atom move = 1 5.19799e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60028 | 0.60028 | 0.60028 | 0.0 | 80.08 Neigh | 0.047229 | 0.047229 | 0.047229 | 0.0 | 6.30 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 3.41 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.12 Other | | 0.07544 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 99 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 : 323733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323733 -389.21569 -389.21569 -167.94319 41.500759 5.0772275 -550.40757 -389.21569 0 323800 -389.21994 -389.21994 11.324011 9.5011035 12.433988 12.036942 -389.21994 0 323900 -389.22002 -389.22002 -0.14611109 0.38077091 0.56688222 -1.3859864 -389.22002 0 324000 -389.22002 -389.22002 -1.4985558 -2.8671528 -1.9551799 0.32666537 -389.22002 0 324100 -389.22002 -389.22002 -0.0063146834 0.047074963 -0.027283604 -0.038735409 -389.22002 0 324200 -389.22002 -389.22002 6.9164928e-05 0.0019770802 0.0011070695 -0.002876655 -389.22002 0 324300 -389.22002 -389.22002 -3.7687323e-06 -3.5391484e-06 -3.8105986e-06 -3.9564498e-06 -389.22002 0 324400 -389.22002 -389.22002 -1.2969564e-07 -2.6718263e-07 3.028105e-08 -1.5218534e-07 -389.22002 0 324500 -389.22002 -389.22002 -2.8730367e-09 -6.8207183e-09 -4.3541577e-09 2.555766e-09 -389.22002 0 324504 -389.22002 -389.22002 9.0942843e-09 -1.2671298e-08 -2.0248039e-08 6.0202189e-08 -389.22002 0 Loop time of 0.630611 on 1 procs for 771 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 = -389.215688923 -389.220016835 -389.220016835 Force two-norm initial, final = 0.696598 7.83207e-11 Force max component initial, final = 0.663221 7.25683e-11 Final line search alpha, max atom move = 1 7.25683e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50184 | 0.50184 | 0.50184 | 0.0 | 79.58 Neigh | 0.045381 | 0.045381 | 0.045381 | 0.0 | 7.20 Comm | 0.021471 | 0.021471 | 0.021471 | 0.0 | 3.40 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.12 Other | | 0.06097 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 324504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324504 -389.30159 -389.30159 -201.09482 -23.069416 -35.349301 -544.86573 -389.30159 0 324600 -389.30558 -389.30558 8.6936093 7.9240641 8.3312669 9.8254967 -389.30558 0 324700 -389.30561 -389.30561 -0.10061363 -0.20536763 -0.0075665472 -0.088906707 -389.30561 0 324800 -389.30561 -389.30561 0.028129867 -0.16148778 0.09745728 0.1484201 -389.30561 0 324900 -389.30561 -389.30561 -0.014001383 -0.014656067 -0.014534874 -0.012813208 -389.30561 0 325000 -389.30561 -389.30561 -5.1458187e-07 -1.9106414e-07 6.3555221e-07 -1.9882337e-06 -389.30561 0 325100 -389.30561 -389.30561 -6.8821279e-08 -4.3623261e-08 -8.524368e-08 -7.7596897e-08 -389.30561 0 325200 -389.30561 -389.30561 1.5818976e-08 -4.5365822e-08 7.8507673e-08 1.4315076e-08 -389.30561 0 325255 -389.30561 -389.30561 -6.3135832e-09 -7.540549e-09 -5.2121682e-09 -6.1880326e-09 -389.30561 0 Loop time of 0.605123 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301589316 -389.305611528 -389.305611528 Force two-norm initial, final = 0.685921 1.35705e-11 Force max component initial, final = 0.656386 9.07911e-12 Final line search alpha, max atom move = 1 9.07911e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48926 | 0.48926 | 0.48926 | 0.0 | 80.85 Neigh | 0.036011 | 0.036011 | 0.036011 | 0.0 | 5.95 Comm | 0.020316 | 0.020316 | 0.020316 | 0.0 | 3.36 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.05867 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 325255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325255 -389.37288 -389.37288 -221.7223 -85.334091 -60.766106 -519.0667 -389.37288 0 325300 -389.3761 -389.3761 38.759895 63.53235 7.2729909 45.474345 -389.3761 0 325400 -389.37632 -389.37632 5.4631954 10.631288 15.028982 -9.2706831 -389.37632 0 325500 -389.37633 -389.37633 2.9401333 1.9679375 0.22218533 6.630277 -389.37633 0 325600 -389.37633 -389.37633 -0.70961284 -1.219978 -1.8781128 0.96925227 -389.37633 0 325700 -389.37633 -389.37633 0.074656785 -0.27662723 0.52914516 -0.028547574 -389.37633 0 325800 -389.37633 -389.37633 0.042980663 0.16167986 -0.36436905 0.33163118 -389.37633 0 325900 -389.37633 -389.37633 0.007912176 0.027086274 -0.003777193 0.00042744645 -389.37633 0 326000 -389.37633 -389.37633 -8.9438038e-05 0.0012829105 0.00011395379 -0.0016651784 -389.37633 0 326098 -389.37633 -389.37633 1.6390724e-05 -0.00019847165 8.6824214e-05 0.00016081961 -389.37633 0 Loop time of 0.770882 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372880829 -389.376332075 -389.376332075 Force two-norm initial, final = 0.659731 3.2934e-07 Force max component initial, final = 0.625127 2.38905e-07 Final line search alpha, max atom move = 1 2.38905e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56218 | 0.56218 | 0.56218 | 0.0 | 72.93 Neigh | 0.1104 | 0.1104 | 0.1104 | 0.0 | 14.32 Comm | 0.028484 | 0.028484 | 0.028484 | 0.0 | 3.69 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.11 Other | | 0.06883 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 242 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326098 -389.42577 -389.42577 -214.9804 -135.18246 -74.261896 -435.49684 -389.42577 0 326100 -389.42591 -389.42591 -9.9797148 -25.392008 -36.522442 31.975305 -389.42591 0 326200 -389.4281 -389.4281 4.3776104 -2.5546739 9.287772 6.399733 -389.4281 0 326300 -389.4281 -389.4281 1.2352558 1.5014527 1.3556165 0.84869812 -389.4281 0 326400 -389.4281 -389.4281 1.1270738 1.1868733 1.3408434 0.85350459 -389.4281 0 326500 -389.4281 -389.4281 0.033868367 0.047638517 0.027547585 0.026419 -389.4281 0 326600 -389.4281 -389.4281 0.00066443803 0.00066018351 0.0007547869 0.00057834369 -389.4281 0 326700 -389.4281 -389.4281 3.3602037e-05 3.1896927e-05 2.1537542e-05 4.7371641e-05 -389.4281 0 326800 -389.4281 -389.4281 -2.5577196e-07 -3.1376826e-07 -3.4630642e-07 -1.0724119e-07 -389.4281 0 326900 -389.4281 -389.4281 -4.3297272e-09 -6.7936064e-09 -5.3263029e-09 -8.6927218e-10 -389.4281 0 326928 -389.4281 -389.4281 6.9990114e-09 1.1075216e-08 -4.4481601e-08 5.4403419e-08 -389.4281 0 Loop time of 0.686067 on 1 procs for 830 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 = -389.425768979 -389.428100825 -389.428100825 Force two-norm initial, final = 0.571898 8.701e-11 Force max component initial, final = 0.524313 6.55099e-11 Final line search alpha, max atom move = 1 6.55099e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56363 | 0.56363 | 0.56363 | 0.0 | 82.15 Neigh | 0.029356 | 0.029356 | 0.029356 | 0.0 | 4.28 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 3.32 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.12 Other | | 0.06928 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326928 -389.45619 -389.45619 -164.02589 -161.2762 -73.607633 -257.19385 -389.45619 0 327000 -389.45697 -389.45697 10.125722 5.359615 2.030433 22.987118 -389.45697 0 327100 -389.457 -389.457 1.9783207 6.746757 3.7333472 -4.5451419 -389.457 0 327200 -389.45701 -389.45701 -0.86811017 -1.5605992 -1.2545367 0.21080533 -389.45701 0 327300 -389.45701 -389.45701 -0.30544315 -0.32020213 -0.28242739 -0.31369994 -389.45701 0 327400 -389.45701 -389.45701 -0.32037812 -0.34671317 -0.26270343 -0.35171776 -389.45701 0 327500 -389.45701 -389.45701 -0.032308364 0.068713195 -0.071237062 -0.094401226 -389.45701 0 327600 -389.45701 -389.45701 -0.012507008 -0.016033175 -0.019990617 -0.0014972328 -389.45701 0 327700 -389.45701 -389.45701 -0.015580161 -0.042157476 -0.020786739 0.016203732 -389.45701 0 327800 -389.45701 -389.45701 -6.1228108e-06 4.7561135e-06 0.00019921003 -0.00022233458 -389.45701 0 327851 -389.45701 -389.45701 -9.0599766e-06 -3.0381532e-05 -4.7025352e-06 7.9041376e-06 -389.45701 0 Loop time of 0.847283 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456188892 -389.457007081 -389.457007081 Force two-norm initial, final = 0.384071 7.02683e-08 Force max component initial, final = 0.309551 3.65596e-08 Final line search alpha, max atom move = 1 3.65596e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65027 | 0.65027 | 0.65027 | 0.0 | 76.75 Neigh | 0.084065 | 0.084065 | 0.084065 | 0.0 | 9.92 Comm | 0.030576 | 0.030576 | 0.030576 | 0.0 | 3.61 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.12 Other | | 0.08118 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 327851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327851 -389.46122 -389.46122 -53.755946 -141.79993 -34.358717 14.890806 -389.46122 0 327900 -389.46124 -389.46124 0.27904053 0.241321 -0.17157506 0.76737564 -389.46124 0 328000 -389.46124 -389.46124 0.023806038 0.019131254 0.037384989 0.014901871 -389.46124 0 328100 -389.46124 -389.46124 0.0071264584 0.0027928691 0.0060980929 0.012488413 -389.46124 0 328200 -389.46124 -389.46124 0.00011530041 0.0002710225 0.0001312757 -5.6396975e-05 -389.46124 0 328300 -389.46124 -389.46124 -1.016294e-08 9.797229e-08 1.3398121e-06 -1.4682732e-06 -389.46124 0 328400 -389.46124 -389.46124 4.6111161e-09 4.9454982e-09 1.2177377e-08 -3.2895265e-09 -389.46124 0 328500 -389.46124 -389.46124 9.6973818e-11 -1.0458282e-09 -1.0946101e-09 2.4313597e-09 -389.46124 0 328532 -389.46124 -389.46124 7.5224363e-10 6.8993996e-10 7.6232304e-10 8.0446788e-10 -389.46124 0 Loop time of 0.556116 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461216402 -389.461238111 -389.461238111 Force two-norm initial, final = 0.176729 2.1935e-12 Force max component initial, final = 0.170628 9.67867e-13 Final line search alpha, max atom move = 1 9.67867e-13 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47511 | 0.47511 | 0.47511 | 0.0 | 85.43 Neigh | 0.0028465 | 0.0028465 | 0.0028465 | 0.0 | 0.51 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 3.26 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.13 Other | | 0.05913 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 328532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328532 -389.44244 -389.44244 56.63777 -74.861612 25.355777 219.41914 -389.44244 0 328600 -389.44306 -389.44306 -1.2312871 -4.0689602 -0.044244121 0.41934313 -389.44306 0 328700 -389.44307 -389.44307 -0.055244938 -0.098641971 -0.023903392 -0.043189451 -389.44307 0 328800 -389.44307 -389.44307 3.2775995e-05 -6.3598501e-05 -0.00053282155 0.00069474804 -389.44307 0 328818 -389.44307 -389.44307 1.4633611e-05 -0.00011317666 9.4481232e-05 6.2596261e-05 -389.44307 0 Loop time of 0.271981 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442443816 -389.443067075 -389.443067075 Force two-norm initial, final = 0.291714 1.58597e-06 Force max component initial, final = 0.264009 3.48642e-07 Final line search alpha, max atom move = 1 3.48642e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20973 | 0.20973 | 0.20973 | 0.0 | 77.11 Neigh | 0.025846 | 0.025846 | 0.025846 | 0.0 | 9.50 Comm | 0.0097246 | 0.0097246 | 0.0097246 | 0.0 | 3.58 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.11 Other | | 0.02631 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 328818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328818 -389.40584 -389.40584 117.79809 -15.753794 54.151299 314.99675 -389.40584 0 328900 -389.40715 -389.40715 -14.36083 -13.202844 -12.947173 -16.932473 -389.40715 0 329000 -389.40715 -389.40715 0.23842291 1.2077238 -0.4902511 -0.0022039571 -389.40715 0 329100 -389.40715 -389.40715 -0.52001317 -0.43212582 -0.61211352 -0.51580016 -389.40715 0 329200 -389.40715 -389.40715 0.0018063839 -0.0060650614 0.029727311 -0.018243098 -389.40715 0 329300 -389.40715 -389.40715 8.8438924e-07 -6.9151099e-05 0.00012867509 -5.6870828e-05 -389.40715 0 329400 -389.40715 -389.40715 4.0381077e-07 1.2415406e-06 3.3268055e-06 -3.3569137e-06 -389.40715 0 329439 -389.40715 -389.40715 1.7246422e-06 1.7645903e-06 1.6463176e-06 1.7630187e-06 -389.40715 0 Loop time of 0.540544 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40584469 -389.407148602 -389.407148602 Force two-norm initial, final = 0.404302 3.62537e-09 Force max component initial, final = 0.379036 2.12393e-09 Final line search alpha, max atom move = 1 2.12393e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44565 | 0.44565 | 0.44565 | 0.0 | 82.44 Neigh | 0.021542 | 0.021542 | 0.021542 | 0.0 | 3.99 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 3.27 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.13 Other | | 0.05487 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 329439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329439 -389.35787 -389.35787 125.43481 29.090458 70.898198 276.31578 -389.35787 0 329500 -389.35901 -389.35901 0.31650074 -0.017030998 0.35754098 0.60899225 -389.35901 0 329600 -389.35903 -389.35903 0.74620171 0.99680371 0.094853672 1.1469477 -389.35903 0 329700 -389.35903 -389.35903 0.36476725 0.7201082 0.18908122 0.18511232 -389.35903 0 329800 -389.35903 -389.35903 0.10382709 0.1201082 0.10244646 0.088926616 -389.35903 0 329900 -389.35903 -389.35903 0.0010790337 0.014530858 -0.019195231 0.0079014746 -389.35903 0 330000 -389.35903 -389.35903 1.4498798e-06 2.4937149e-05 -6.0648138e-06 -1.4522696e-05 -389.35903 0 330100 -389.35903 -389.35903 2.8856806e-08 6.0804981e-07 -8.2221309e-07 3.007337e-07 -389.35903 0 330200 -389.35903 -389.35903 -9.2078021e-09 -8.8442248e-09 4.2204656e-09 -2.2999647e-08 -389.35903 0 330203 -389.35903 -389.35903 9.3627978e-09 1.5876709e-08 1.7349906e-08 -5.1382215e-09 -389.35903 0 Loop time of 0.663456 on 1 procs for 764 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 = -389.357869082 -389.35902584 -389.35902584 Force two-norm initial, final = 0.364657 3.00023e-11 Force max component initial, final = 0.332536 2.08831e-11 Final line search alpha, max atom move = 1 2.08831e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55588 | 0.55588 | 0.55588 | 0.0 | 83.79 Neigh | 0.01647 | 0.01647 | 0.01647 | 0.0 | 2.48 Comm | 0.021231 | 0.021231 | 0.021231 | 0.0 | 3.20 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.13 Other | | 0.06887 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 330203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330203 -389.30161 -389.30161 108.8674 -11.497238 16.04258 322.05686 -389.30161 0 330300 -389.30343 -389.30343 3.5939592 -16.679432 7.0783123 20.382997 -389.30343 0 330400 -389.30344 -389.30344 0.92451762 0.41556371 0.76390988 1.5940793 -389.30344 0 330500 -389.30344 -389.30344 0.11036349 0.2184466 -0.24001697 0.35266084 -389.30344 0 330600 -389.30344 -389.30344 -0.32569849 -0.54286093 -0.16235151 -0.27188302 -389.30344 0 330700 -389.30344 -389.30344 -0.069828543 -0.029495112 -0.14977263 -0.030217885 -389.30344 0 330800 -389.30344 -389.30344 -0.015578529 -0.0090142458 -0.0168846 -0.020836743 -389.30344 0 330900 -389.30344 -389.30344 -0.00034206862 -0.0021748973 0.0003011095 0.00084758199 -389.30344 0 331000 -389.30344 -389.30344 -3.1586836e-06 5.2664013e-05 -5.322354e-05 -8.9165233e-06 -389.30344 0 331100 -389.30344 -389.30344 -2.25177e-08 -2.7767011e-08 -2.4004212e-08 -1.5781878e-08 -389.30344 0 331111 -389.30344 -389.30344 2.5171467e-09 9.553627e-10 -5.9479964e-10 7.190877e-09 -389.30344 0 Loop time of 0.796669 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301608665 -389.303444048 -389.303444048 Force two-norm initial, final = 0.418864 1.32639e-11 Force max component initial, final = 0.387645 8.65398e-12 Final line search alpha, max atom move = 1 8.65398e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64315 | 0.64315 | 0.64315 | 0.0 | 80.73 Neigh | 0.046533 | 0.046533 | 0.046533 | 0.0 | 5.84 Comm | 0.026584 | 0.026584 | 0.026584 | 0.0 | 3.34 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.12 Other | | 0.07926 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 331111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331111 -389.23924 -389.23924 93.578824 -23.712564 -2.5689501 307.01799 -389.23924 0 331200 -389.24109 -389.24109 -4.0974762 3.0282798 -1.1822029 -14.138505 -389.24109 0 331300 -389.2411 -389.2411 -3.2069487 -1.179433 -6.4090387 -2.0323744 -389.2411 0 331400 -389.2411 -389.2411 -1.9880282 -2.5606144 -3.657726 0.25425581 -389.2411 0 331500 -389.2411 -389.2411 -0.090315509 0.070325425 -0.19677592 -0.14449603 -389.2411 0 331600 -389.2411 -389.2411 -0.00043394622 -0.0023730396 0.0020619632 -0.00099076226 -389.2411 0 331651 -389.2411 -389.2411 0.00082651514 0.0010295518 0.00086123571 0.00058875797 -389.2411 0 Loop time of 0.488091 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239242306 -389.241097452 -389.241097452 Force two-norm initial, final = 0.403677 1.76552e-06 Force max component initial, final = 0.369591 1.23962e-06 Final line search alpha, max atom move = 1 1.23962e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39429 | 0.39429 | 0.39429 | 0.0 | 80.78 Neigh | 0.02816 | 0.02816 | 0.02816 | 0.0 | 5.77 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 3.31 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04879 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 331651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331651 -389.17676 -389.17676 123.41169 39.413103 -15.426907 346.24889 -389.17676 0 331700 -389.1787 -389.1787 -1.4780361 0.082103944 -1.3131871 -3.2030251 -389.1787 0 331800 -389.17873 -389.17873 0.205064 -1.2174085 1.7479276 0.084672913 -389.17873 0 331900 -389.17873 -389.17873 -3.6299504 -3.7035888 -4.0784949 -3.1077677 -389.17873 0 332000 -389.17873 -389.17873 0.27138029 -0.50419655 0.66603131 0.65230609 -389.17873 0 332100 -389.17873 -389.17873 0.0049194922 0.013652848 0.0089110956 -0.0078054668 -389.17873 0 332200 -389.17873 -389.17873 -2.7409795e-05 8.6847692e-05 -0.00036035354 0.00019127647 -389.17873 0 332270 -389.17873 -389.17873 -5.4164954e-05 -7.7785859e-05 -4.2840145e-05 -4.1868857e-05 -389.17873 0 Loop time of 0.556006 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176755394 -389.178734354 -389.178734354 Force two-norm initial, final = 0.448337 1.18465e-07 Force max component initial, final = 0.416866 9.36643e-08 Final line search alpha, max atom move = 1 9.36643e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45194 | 0.45194 | 0.45194 | 0.0 | 81.28 Neigh | 0.02786 | 0.02786 | 0.02786 | 0.0 | 5.01 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 3.40 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.12 Other | | 0.05652 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 332270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332270 -389.12125 -389.12125 156.37045 126.58627 -29.511033 372.03612 -389.12125 0 332300 -389.12284 -389.12284 -2.46209 -0.13420722 0.77786632 -8.0299292 -389.12284 0 332400 -389.12295 -389.12295 0.44342477 0.0076269832 1.1153696 0.20727772 -389.12295 0 332500 -389.12295 -389.12295 0.22366371 0.230046 0.12525064 0.31569448 -389.12295 0 332600 -389.12295 -389.12295 0.096611586 0.16072957 -0.068969151 0.19807434 -389.12295 0 332700 -389.12295 -389.12295 0.02194878 0.0266708 0.017465875 0.021709665 -389.12295 0 332800 -389.12295 -389.12295 0.0031985287 0.0033779155 -9.9536611e-05 0.0063172071 -389.12295 0 332900 -389.12295 -389.12295 0.0095499731 0.0089020175 0.011464427 0.0082834754 -389.12295 0 333000 -389.12295 -389.12295 -0.0021299314 -0.0032520619 -0.00088667574 -0.0022510567 -389.12295 0 333002 -389.12295 -389.12295 8.6364408e-05 -0.001359437 -0.0010123842 0.0026309144 -389.12295 0 Loop time of 0.612312 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 = -389.121253278 -389.122952539 -389.122952539 Force two-norm initial, final = 0.493054 3.78643e-06 Force max component initial, final = 0.447991 3.16771e-06 Final line search alpha, max atom move = 1 3.16771e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51005 | 0.51005 | 0.51005 | 0.0 | 83.30 Neigh | 0.019152 | 0.019152 | 0.019152 | 0.0 | 3.13 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.28 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.13 Other | | 0.06209 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 43 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 : 333002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333002 -389.07535 -389.07535 149.94652 128.04048 -27.363172 349.16224 -389.07535 0 333100 -389.07648 -389.07648 11.876267 0.64012306 19.180497 15.808181 -389.07648 0 333200 -389.07649 -389.07649 1.8879503 1.0788067 2.9919475 1.5930969 -389.07649 0 333300 -389.0765 -389.0765 0.47129383 1.4683507 0.0084204553 -0.062889671 -389.0765 0 333400 -389.0765 -389.0765 0.093655379 0.092759097 0.090091324 0.098115716 -389.0765 0 333500 -389.0765 -389.0765 -0.0002480994 0.0013534726 -0.0014261063 -0.00067166448 -389.0765 0 333600 -389.0765 -389.0765 -6.3045628e-06 -1.5331184e-05 -5.6160137e-06 2.0335099e-06 -389.0765 0 333700 -389.0765 -389.0765 2.4151447e-06 2.6807075e-06 2.2551515e-06 2.3095751e-06 -389.0765 0 333800 -389.0765 -389.0765 -2.7624169e-09 7.1046591e-09 -2.6781488e-08 1.1389579e-08 -389.0765 0 333900 -389.0765 -389.0765 1.0080796e-09 -2.124043e-09 -1.9648869e-09 7.1131685e-09 -389.0765 0 333964 -389.0765 -389.0765 -1.774679e-09 -2.008499e-09 -2.0900635e-09 -1.2254744e-09 -389.0765 0 Loop time of 0.794827 on 1 procs for 962 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 = -389.075353395 -389.076496039 -389.076496039 Force two-norm initial, final = 0.459351 3.89265e-12 Force max component initial, final = 0.420542 2.51851e-12 Final line search alpha, max atom move = 1 2.51851e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65761 | 0.65761 | 0.65761 | 0.0 | 82.74 Neigh | 0.030664 | 0.030664 | 0.030664 | 0.0 | 3.86 Comm | 0.026007 | 0.026007 | 0.026007 | 0.0 | 3.27 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.12 Other | | 0.07939 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 333964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333964 -389.04153 -389.04153 123.48705 78.783101 -9.2053495 300.8834 -389.04153 0 334000 -389.04211 -389.04211 -0.12522436 0.92958776 -0.5626339 -0.74262693 -389.04211 0 334100 -389.04216 -389.04216 0.99390608 0.83145329 1.0386747 1.1115902 -389.04216 0 334200 -389.04216 -389.04216 0.0064016335 0.0054629858 0.0084335415 0.0053083732 -389.04216 0 334300 -389.04216 -389.04216 0.00042675556 0.0023603746 -0.0022701953 0.0011900873 -389.04216 0 334400 -389.04216 -389.04216 -9.4361087e-09 -2.6035217e-07 -1.7988769e-07 4.1193154e-07 -389.04216 0 334500 -389.04216 -389.04216 -4.0876467e-09 -3.0898666e-09 -1.2593917e-09 -7.9136818e-09 -389.04216 0 334586 -389.04216 -389.04216 8.0068441e-10 -5.2554252e-10 1.9190575e-09 1.0085383e-09 -389.04216 0 Loop time of 0.52097 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041534512 -389.042161715 -389.042161715 Force two-norm initial, final = 0.379457 3.71956e-12 Force max component initial, final = 0.362475 2.31271e-12 Final line search alpha, max atom move = 1 2.31271e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42694 | 0.42694 | 0.42694 | 0.0 | 81.95 Neigh | 0.023755 | 0.023755 | 0.023755 | 0.0 | 4.56 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 3.30 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.05234 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 334586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334586 -389.02035 -389.02035 122.65397 65.212222 10.218328 292.53135 -389.02035 0 334600 -389.02069 -389.02069 -71.300273 -100.02101 -22.167831 -91.71198 -389.02069 0 334700 -389.02082 -389.02082 -0.29439575 0.17895423 -0.93208571 -0.13005578 -389.02082 0 334800 -389.02082 -389.02082 0.034405401 -0.021953255 0.042171621 0.082997836 -389.02082 0 334900 -389.02082 -389.02082 -0.0021658128 -0.0062426765 -0.0059149152 0.0056601533 -389.02082 0 335000 -389.02082 -389.02082 -3.9901292e-05 -5.3518557e-05 0.00084341014 -0.00090959546 -389.02082 0 335042 -389.02082 -389.02082 -1.1267338e-08 -5.2112695e-09 -1.2669645e-07 9.8105704e-08 -389.02082 0 Loop time of 0.419634 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020349195 -389.020820788 -389.020820788 Force two-norm initial, final = 0.363682 6.68237e-09 Force max component initial, final = 0.352477 1.54015e-09 Final line search alpha, max atom move = 1 1.54015e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33492 | 0.33492 | 0.33492 | 0.0 | 79.81 Neigh | 0.028021 | 0.028021 | 0.028021 | 0.0 | 6.68 Comm | 0.014222 | 0.014222 | 0.014222 | 0.0 | 3.39 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.12 Other | | 0.04189 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335042 -389.01011 -389.01011 143.7762 73.539101 25.827968 331.96153 -389.01011 0 335100 -389.01066 -389.01066 -0.43794561 -0.27518033 0.79507185 -1.8337284 -389.01066 0 335200 -389.01068 -389.01068 1.1275063 0.21306415 1.0174875 2.1519674 -389.01068 0 335300 -389.01068 -389.01068 1.6416628 2.1273219 2.9396922 -0.14202557 -389.01068 0 335400 -389.01068 -389.01068 -0.25355769 -0.19108749 -0.21419678 -0.35538881 -389.01068 0 335500 -389.01068 -389.01068 -0.17552728 -0.090457188 0.28256858 -0.71869324 -389.01068 0 335600 -389.01068 -389.01068 -0.043008242 -0.017707131 -0.06870808 -0.042609515 -389.01068 0 335700 -389.01068 -389.01068 -0.025969838 -0.077055313 -0.032664632 0.03181043 -389.01068 0 335791 -389.01068 -389.01068 0.0013301524 -0.0095983119 0.0030074706 0.010581298 -389.01068 0 Loop time of 0.62884 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010105736 -389.010682727 -389.010682727 Force two-norm initial, final = 0.413035 1.80524e-05 Force max component initial, final = 0.400056 1.27501e-05 Final line search alpha, max atom move = 1 1.27501e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51781 | 0.51781 | 0.51781 | 0.0 | 82.34 Neigh | 0.026346 | 0.026346 | 0.026346 | 0.0 | 4.19 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 3.41 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.12 Other | | 0.06231 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335791 -389.01115 -389.01115 151.42769 72.141901 40.687082 341.45409 -389.01115 0 335800 -389.01153 -389.01153 148.38437 149.65644 153.52541 141.97127 -389.01153 0 335900 -389.01176 -389.01176 5.0255418 9.2371527 8.0325584 -2.1930858 -389.01176 0 336000 -389.01176 -389.01176 0.70298826 0.48408418 -0.18250731 1.8073879 -389.01176 0 336100 -389.01176 -389.01176 0.40413756 0.60230404 1.0220671 -0.41195846 -389.01176 0 336200 -389.01176 -389.01176 0.17466304 0.1958803 0.16199757 0.16611126 -389.01176 0 336299 -389.01176 -389.01176 -0.0011123187 -0.00068935149 -0.001727564 -0.00092004071 -389.01176 0 Loop time of 0.479109 on 1 procs for 508 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 = -389.011148639 -389.011762287 -389.011762287 Force two-norm initial, final = 0.425479 2.73441e-06 Force max component initial, final = 0.411579 2.08308e-06 Final line search alpha, max atom move = 1 2.08308e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37958 | 0.37958 | 0.37958 | 0.0 | 79.23 Neigh | 0.034701 | 0.034701 | 0.034701 | 0.0 | 7.24 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 3.51 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.0473 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 336299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336299 -389.02522 -389.02522 135.9466 50.144783 60.363512 297.33152 -389.02522 0 336300 -389.02525 -389.02525 -64.929532 -116.38261 -112.36984 33.963847 -389.02525 0 336400 -389.02566 -389.02566 0.62253613 -0.048897444 -0.0033402303 1.9198461 -389.02566 0 336500 -389.02566 -389.02566 0.012581397 0.0013299201 0.0074649977 0.028949273 -389.02566 0 336600 -389.02566 -389.02566 0.066403092 0.080800368 0.074804146 0.043604762 -389.02566 0 336601 -389.02566 -389.02566 -0.00013414277 -0.00074551134 -0.0015430339 0.0018861169 -389.02566 0 Loop time of 0.29491 on 1 procs for 302 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 = -389.025218681 -389.025663267 -389.025663267 Force two-norm initial, final = 0.372193 1.32749e-05 Force max component initial, final = 0.358474 3.04776e-06 Final line search alpha, max atom move = 1 3.04776e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23275 | 0.23275 | 0.23275 | 0.0 | 78.92 Neigh | 0.02213 | 0.02213 | 0.02213 | 0.0 | 7.50 Comm | 0.010232 | 0.010232 | 0.010232 | 0.0 | 3.47 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.12 Other | | 0.02936 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 336601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336601 -389.05071 -389.05071 56.955826 -66.317547 78.151962 159.03306 -389.05071 0 336700 -389.0509 -389.0509 2.4071575 0.055380822 3.8967372 3.2693544 -389.0509 0 336800 -389.05091 -389.05091 1.3935073 0.64871136 2.9350276 0.59678295 -389.05091 0 336900 -389.05091 -389.05091 0.57973681 0.4947593 0.99243478 0.25201635 -389.05091 0 337000 -389.05091 -389.05091 0.86712487 1.9265913 0.043963298 0.63082001 -389.05091 0 337100 -389.05091 -389.05091 0.047599224 0.071135595 0.1131089 -0.041446821 -389.05091 0 337159 -389.05091 -389.05091 -0.02111341 -0.015529594 -0.024878414 -0.022932222 -389.05091 0 Loop time of 0.462826 on 1 procs for 558 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050709409 -389.050908499 -389.050908499 Force two-norm initial, final = 0.232119 9.30983e-05 Force max component initial, final = 0.191775 3.00007e-05 Final line search alpha, max atom move = 1 3.00007e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38789 | 0.38789 | 0.38789 | 0.0 | 83.81 Neigh | 0.011756 | 0.011756 | 0.011756 | 0.0 | 2.54 Comm | 0.015634 | 0.015634 | 0.015634 | 0.0 | 3.38 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.13 Other | | 0.04688 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 337159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337159 -389.08385 -389.08385 3.5140638 -129.63805 97.428136 42.75211 -389.08385 0 337200 -389.08421 -389.08421 0.72661629 0.71040972 0.71737925 0.75205991 -389.08421 0 337300 -389.08421 -389.08421 0.0033782625 -0.075026951 0.061416511 0.023745228 -389.08421 0 337400 -389.08421 -389.08421 -0.0030884023 -0.047265461 0.028046435 0.0099538187 -389.08421 0 337500 -389.08421 -389.08421 -0.00080332665 -0.0039956839 -0.010820842 0.012406546 -389.08421 0 337600 -389.08421 -389.08421 2.3791831e-05 2.3297779e-05 2.4281182e-05 2.3796532e-05 -389.08421 0 337700 -389.08421 -389.08421 3.5322543e-08 8.353702e-08 4.8932478e-08 -2.6501869e-08 -389.08421 0 337733 -389.08421 -389.08421 -1.1472667e-08 -6.7623941e-09 -8.2296399e-09 -1.9425968e-08 -389.08421 0 Loop time of 0.47264 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083852745 -389.084214833 -389.084214833 Force two-norm initial, final = 0.214388 3.26307e-11 Force max component initial, final = 0.156339 2.3425e-11 Final line search alpha, max atom move = 1 2.3425e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40154 | 0.40154 | 0.40154 | 0.0 | 84.96 Neigh | 0.0052819 | 0.0052819 | 0.0052819 | 0.0 | 1.12 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 3.31 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.04946 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 337733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337733 -389.1229 -389.1229 -29.773182 -139.26443 108.8742 -58.929321 -389.1229 0 337800 -389.12367 -389.12367 -1.8260298 -0.95314741 -2.9901134 -1.5348285 -389.12367 0 337900 -389.12367 -389.12367 -1.0490056 -0.36506213 -1.7076331 -1.0743217 -389.12367 0 338000 -389.12367 -389.12367 -0.33197015 -0.69600354 -0.032251633 -0.26765527 -389.12367 0 338100 -389.12367 -389.12367 -0.030634628 -0.038653146 -0.011583246 -0.041667492 -389.12367 0 338200 -389.12367 -389.12367 -0.0014331927 -0.0030253782 -0.0021401055 0.00086590547 -389.12367 0 338300 -389.12367 -389.12367 -0.0047468511 -0.0039577585 -0.0053673259 -0.0049154689 -389.12367 0 338353 -389.12367 -389.12367 5.0678483e-05 8.6860984e-05 1.7425688e-06 6.3431896e-05 -389.12367 0 Loop time of 0.496078 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122897875 -389.123668947 -389.123668947 Force two-norm initial, final = 0.244949 3.39016e-07 Force max component initial, final = 0.167945 1.04767e-07 Final line search alpha, max atom move = 1 1.04767e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41986 | 0.41986 | 0.41986 | 0.0 | 84.64 Neigh | 0.0085049 | 0.0085049 | 0.0085049 | 0.0 | 1.71 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 3.34 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.05044 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 338353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338353 -389.16704 -389.16704 -68.139705 -126.19453 88.798686 -167.02327 -389.16704 0 338400 -389.16842 -389.16842 1.4322592 3.7123104 1.0831065 -0.49863943 -389.16842 0 338500 -389.16844 -389.16844 0.385684 1.6419304 -1.3498181 0.86493967 -389.16844 0 338600 -389.16844 -389.16844 -0.78779168 -0.70316298 -1.2079714 -0.45224066 -389.16844 0 338700 -389.16844 -389.16844 0.58786205 0.56899915 0.83245792 0.36212907 -389.16844 0 338800 -389.16844 -389.16844 0.00021547843 -0.00020458749 0.00039198251 0.00045904027 -389.16844 0 338900 -389.16844 -389.16844 -4.3524745e-06 -9.6023839e-06 -4.8619933e-06 1.4069536e-06 -389.16844 0 339000 -389.16844 -389.16844 -7.9195446e-07 -1.0457942e-06 -9.2014514e-07 -4.0992402e-07 -389.16844 0 339100 -389.16844 -389.16844 3.4397891e-09 -6.5781738e-10 2.8213519e-09 8.1558328e-09 -389.16844 0 339200 -389.16844 -389.16844 -1.311352e-08 -2.003768e-08 -1.3819776e-08 -5.4831055e-09 -389.16844 0 339228 -389.16844 -389.16844 3.2883327e-09 6.1499399e-09 3.2591813e-09 4.5587705e-10 -389.16844 0 Loop time of 0.738646 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167044195 -389.168443976 -389.168443976 Force two-norm initial, final = 0.300195 1.06047e-11 Force max component initial, final = 0.201404 7.41618e-12 Final line search alpha, max atom move = 1 7.41618e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62324 | 0.62324 | 0.62324 | 0.0 | 84.38 Neigh | 0.013644 | 0.013644 | 0.013644 | 0.0 | 1.85 Comm | 0.024632 | 0.024632 | 0.024632 | 0.0 | 3.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.13 Other | | 0.07602 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 339228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339228 -389.21414 -389.21414 -82.780006 -87.029691 51.882698 -213.19303 -389.21414 0 339300 -389.21557 -389.21557 11.3353 17.584474 2.6295739 13.791853 -389.21557 0 339400 -389.21558 -389.21558 1.1593774 1.2913174 2.0343166 0.15249814 -389.21558 0 339500 -389.21558 -389.21558 0.29218409 0.27433593 0.33503844 0.26717792 -389.21558 0 339600 -389.21558 -389.21558 -0.25618747 -0.088486401 -0.32239385 -0.35768217 -389.21558 0 339700 -389.21558 -389.21558 -0.00060598335 -0.00091172177 0.00095070461 -0.0018569329 -389.21558 0 339800 -389.21558 -389.21558 0.00013117472 6.5951163e-05 -0.00060403388 0.00093160689 -389.21558 0 339900 -389.21558 -389.21558 7.1336462e-07 9.8786927e-06 -2.7634678e-06 -4.975131e-06 -389.21558 0 340000 -389.21558 -389.21558 1.0254318e-09 -6.8808417e-08 7.4856032e-08 -2.9713202e-09 -389.21558 0 340100 -389.21558 -389.21558 -9.2887222e-09 2.3135141e-08 -2.6127083e-08 -2.4874225e-08 -389.21558 0 340200 -389.21558 -389.21558 -3.7251742e-09 1.3665756e-09 -1.3846177e-09 -1.115748e-08 -389.21558 0 340237 -389.21558 -389.21558 -6.0164527e-10 1.2222846e-08 6.4220035e-09 -2.0449785e-08 -389.21558 0 Loop time of 0.83774 on 1 procs for 1009 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214136928 -389.215578976 -389.215578976 Force two-norm initial, final = 0.30813 3.31722e-11 Force max component initial, final = 0.25704 2.46583e-11 Final line search alpha, max atom move = 1 2.46583e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70931 | 0.70931 | 0.70931 | 0.0 | 84.67 Neigh | 0.013256 | 0.013256 | 0.013256 | 0.0 | 1.58 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 3.33 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.13 Other | | 0.08602 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 34 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 : 340237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340237 -389.25966 -389.25966 -92.126846 -49.622437 21.771884 -248.52998 -389.25966 0 340300 -389.26096 -389.26096 1.2686903 4.9324226 -5.1296552 4.0033034 -389.26096 0 340400 -389.26099 -389.26099 -0.29862982 -5.2735996 4.2695602 0.10814992 -389.26099 0 340500 -389.26099 -389.26099 0.08611879 1.6614023 -0.57679315 -0.8262528 -389.26099 0 340600 -389.26099 -389.26099 -0.045741781 -0.029139072 -0.091258353 -0.016827918 -389.26099 0 340700 -389.26099 -389.26099 5.6661812e-05 6.4134514e-05 0.00010112612 4.7247994e-06 -389.26099 0 340800 -389.26099 -389.26099 5.4057035e-06 1.1257496e-05 1.0075945e-05 -5.11633e-06 -389.26099 0 340900 -389.26099 -389.26099 5.8731402e-08 6.7232354e-08 7.730706e-08 3.1654793e-08 -389.26099 0 340973 -389.26099 -389.26099 5.1785068e-09 3.9620059e-09 3.5803323e-09 7.9931823e-09 -389.26099 0 Loop time of 0.669093 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 = -389.259664002 -389.260994124 -389.260994124 Force two-norm initial, final = 0.323828 1.55168e-11 Force max component initial, final = 0.299594 9.63702e-12 Final line search alpha, max atom move = 1 9.63702e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53149 | 0.53149 | 0.53149 | 0.0 | 79.44 Neigh | 0.046161 | 0.046161 | 0.046161 | 0.0 | 6.90 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 3.43 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.12 Other | | 0.06747 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 340973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340973 -389.29933 -389.29933 -66.910282 32.140597 12.469137 -245.34058 -389.29933 0 341000 -389.30021 -389.30021 5.6301903 5.5027825 6.9659329 4.4218556 -389.30021 0 341100 -389.30026 -389.30026 0.031412064 1.1417409 -0.91549034 -0.13201442 -389.30026 0 341200 -389.30026 -389.30026 -0.0099984354 -0.06728619 -0.036989963 0.074280847 -389.30026 0 341224 -389.30026 -389.30026 0.013453511 0.011518624 0.014163419 0.014678489 -389.30026 0 Loop time of 0.221429 on 1 procs for 251 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 = -389.299327269 -389.300262851 -389.300262851 Force two-norm initial, final = 0.308386 3.28286e-05 Force max component initial, final = 0.295695 1.76953e-05 Final line search alpha, max atom move = 1 1.76953e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16822 | 0.16822 | 0.16822 | 0.0 | 75.97 Neigh | 0.024869 | 0.024869 | 0.024869 | 0.0 | 11.23 Comm | 0.0077732 | 0.0077732 | 0.0077732 | 0.0 | 3.51 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.11 Other | | 0.02028 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 341224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341224 -389.32759 -389.32759 -26.106754 113.42738 14.454335 -206.20198 -389.32759 0 341300 -389.32801 -389.32801 4.5699614 3.9552057 6.1210696 3.6336089 -389.32801 0 341400 -389.32802 -389.32802 -1.4141326 -1.2758003 -1.9319878 -1.0346098 -389.32802 0 341500 -389.32802 -389.32802 -0.46922712 -0.94056312 -0.452183 -0.014935229 -389.32802 0 341600 -389.32802 -389.32802 -0.0053535101 -0.057339625 -0.079376035 0.12065513 -389.32802 0 341700 -389.32802 -389.32802 -0.00015417873 -0.00013992999 -0.00020179891 -0.00012080729 -389.32802 0 341800 -389.32802 -389.32802 -1.6896e-05 6.8101071e-05 -6.1352044e-05 -5.7437027e-05 -389.32802 0 341900 -389.32802 -389.32802 8.9164589e-09 1.4691898e-08 1.6563042e-08 -4.5055642e-09 -389.32802 0 341948 -389.32802 -389.32802 -2.1749484e-08 -5.2280473e-09 -1.0201918e-08 -4.9818487e-08 -389.32802 0 Loop time of 0.621126 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 = -389.327586761 -389.328023296 -389.328023296 Force two-norm initial, final = 0.287158 6.22894e-11 Force max component initial, final = 0.248488 6.00513e-11 Final line search alpha, max atom move = 1 6.00513e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50883 | 0.50883 | 0.50883 | 0.0 | 81.92 Neigh | 0.028951 | 0.028951 | 0.028951 | 0.0 | 4.66 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 3.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.12 Other | | 0.06211 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 341948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341948 -389.33906 -389.33906 -0.85904423 136.97897 22.073571 -161.62967 -389.33906 0 342000 -389.33923 -389.33923 2.339983 2.4310744 2.3010839 2.2877905 -389.33923 0 342100 -389.33923 -389.33923 0.81679364 0.33366473 1.162212 0.95450415 -389.33923 0 342200 -389.33923 -389.33923 0.1560345 0.56357688 -0.10088971 0.0054163243 -389.33923 0 342300 -389.33924 -389.33924 0.009037702 -0.010216673 0.034509254 0.0028205254 -389.33924 0 342400 -389.33924 -389.33924 5.188674e-06 -0.0004991265 0.00068526992 -0.0001705774 -389.33924 0 342500 -389.33924 -389.33924 4.969791e-08 7.6006353e-07 1.0777836e-08 -6.2174764e-07 -389.33924 0 342600 -389.33924 -389.33924 -8.5816143e-09 -3.3249208e-08 -8.0733363e-08 8.8237728e-08 -389.33924 0 342700 -389.33924 -389.33924 1.9993595e-09 -1.4986893e-09 -3.1366521e-09 1.063342e-08 -389.33924 0 342725 -389.33924 -389.33924 1.4352244e-09 2.8855396e-09 5.3742796e-10 8.8270558e-10 -389.33924 0 Loop time of 0.636614 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 = -389.339064375 -389.339235007 -389.339235007 Force two-norm initial, final = 0.25731 4.38255e-12 Force max component initial, final = 0.194761 3.47617e-12 Final line search alpha, max atom move = 1 3.47617e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54249 | 0.54249 | 0.54249 | 0.0 | 85.22 Neigh | 0.0069854 | 0.0069854 | 0.0069854 | 0.0 | 1.10 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 3.19 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.12 Other | | 0.0659 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 342725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342725 -389.33089 -389.33089 -14.396551 86.289711 4.744115 -134.22348 -389.33089 0 342800 -389.33103 -389.33103 -1.9729672 -1.6953691 -2.1016363 -2.1218962 -389.33103 0 342900 -389.33103 -389.33103 -0.50889847 -0.20752049 -0.84858937 -0.47058556 -389.33103 0 343000 -389.33103 -389.33103 -0.11622667 0.25304265 -0.14075748 -0.46096517 -389.33103 0 343100 -389.33103 -389.33103 -0.031692142 -0.60625401 0.65551243 -0.14433485 -389.33103 0 343200 -389.33103 -389.33103 0.0011436399 0.016902868 -0.0048226662 -0.0086492824 -389.33103 0 343300 -389.33103 -389.33103 -4.0935447e-05 -7.9276349e-05 2.9067455e-05 -7.2597446e-05 -389.33103 0 343400 -389.33103 -389.33103 -4.43907e-07 -4.9521943e-06 7.8962408e-07 2.8308492e-06 -389.33103 0 343500 -389.33103 -389.33103 -8.2854315e-09 -2.3366656e-08 -4.3552532e-09 2.8656146e-09 -389.33103 0 343510 -389.33103 -389.33103 2.1896715e-10 -6.2276816e-09 2.3151931e-09 4.56939e-09 -389.33103 0 Loop time of 0.676971 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330890143 -389.331030819 -389.331030819 Force two-norm initial, final = 0.195364 2.07875e-11 Force max component initial, final = 0.161735 7.50281e-12 Final line search alpha, max atom move = 1 7.50281e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5697 | 0.5697 | 0.5697 | 0.0 | 84.15 Neigh | 0.013915 | 0.013915 | 0.013915 | 0.0 | 2.06 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 3.20 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.12 Other | | 0.07074 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 343510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343510 -389.30171 -389.30171 -3.2947675 33.774694 -19.668127 -23.99087 -389.30171 0 343600 -389.30211 -389.30211 -0.3400185 -0.39269897 -0.34601174 -0.2813448 -389.30211 0 343700 -389.30211 -389.30211 -0.042496612 0.013895456 -0.074330787 -0.067054506 -389.30211 0 343800 -389.30211 -389.30211 -0.10789476 -0.15094719 0.11535915 -0.28809625 -389.30211 0 343900 -389.30211 -389.30211 -0.002068807 0.014364704 -0.026271544 0.0057004192 -389.30211 0 344000 -389.30211 -389.30211 -0.00040982813 -0.00055790333 -0.00040356653 -0.00026801454 -389.30211 0 344100 -389.30211 -389.30211 -4.7167948e-07 -2.3534299e-07 -4.8381821e-07 -6.9587725e-07 -389.30211 0 344200 -389.30211 -389.30211 1.2327279e-10 -5.4508013e-09 -6.8825344e-09 1.2703154e-08 -389.30211 0 344300 -389.30211 -389.30211 4.4214316e-08 4.6936519e-08 4.7787904e-08 3.7918526e-08 -389.30211 0 344358 -389.30211 -389.30211 2.3643173e-09 5.8308802e-09 7.4176903e-09 -6.1556187e-09 -389.30211 0 Loop time of 0.691243 on 1 procs for 848 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301707461 -389.302114164 -389.302114164 Force two-norm initial, final = 0.098705 1.62224e-11 Force max component initial, final = 0.0406965 8.93787e-12 Final line search alpha, max atom move = 1 8.93787e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59479 | 0.59479 | 0.59479 | 0.0 | 86.05 Neigh | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.22 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 3.12 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.13 Other | | 0.07233 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 344358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344358 -389.25146 -389.25146 10.475619 -23.815749 -34.973971 90.216576 -389.25146 0 344400 -389.25251 -389.25251 -4.4519774 -5.461605 -1.4173156 -6.4770117 -389.25251 0 344500 -389.25251 -389.25251 0.015318008 0.041878465 0.028791768 -0.024716209 -389.25251 0 344519 -389.25251 -389.25251 -0.035145129 -0.033168667 -0.027455494 -0.044811227 -389.25251 0 Loop time of 0.135205 on 1 procs for 161 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 = -389.251463148 -389.252511744 -389.252511744 Force two-norm initial, final = 0.176525 0.000111023 Force max component initial, final = 0.108706 5.39908e-05 Final line search alpha, max atom move = 1 5.39908e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11121 | 0.11121 | 0.11121 | 0.0 | 82.25 Neigh | 0.0053885 | 0.0053885 | 0.0053885 | 0.0 | 3.99 Comm | 0.0044713 | 0.0044713 | 0.0044713 | 0.0 | 3.31 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.06 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.12 Other | | 0.01389 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344519 -389.18258 -389.18258 10.439147 -90.423826 -49.413456 171.15472 -389.18258 0 344600 -389.1843 -389.1843 1.9966425 2.3449261 2.6767789 0.96822251 -389.1843 0 344700 -389.18431 -389.18431 -0.00077921251 -0.75809243 1.1137838 -0.35802902 -389.18431 0 344800 -389.18431 -389.18431 0.0001931974 -2.767287e-05 -0.0011681547 0.0017754198 -389.18431 0 344900 -389.18431 -389.18431 -2.0387001e-05 0.00065910986 -0.00069635775 -2.3913116e-05 -389.18431 0 345000 -389.18431 -389.18431 -1.3678305e-08 -1.4280201e-07 -1.4946855e-07 2.5123564e-07 -389.18431 0 345100 -389.18431 -389.18431 -8.5944214e-10 -2.0504196e-09 -1.3740421e-09 8.4613537e-10 -389.18431 0 345165 -389.18431 -389.18431 6.1732186e-10 1.4526439e-09 2.5041256e-09 -2.1048039e-09 -389.18431 0 Loop time of 0.541432 on 1 procs for 646 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 = -389.182581363 -389.184307298 -389.184307298 Force two-norm initial, final = 0.291763 4.84952e-12 Force max component initial, final = 0.206234 3.01742e-12 Final line search alpha, max atom move = 1 3.01742e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4553 | 0.4553 | 0.4553 | 0.0 | 84.09 Neigh | 0.012847 | 0.012847 | 0.012847 | 0.0 | 2.37 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 3.19 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.13 Other | | 0.05516 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 345165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345165 -389.09912 -389.09912 6.1340428 -149.88588 -67.331078 235.61909 -389.09912 0 345200 -389.10151 -389.10151 -4.044933 -3.2258274 -4.8280586 -4.080913 -389.10151 0 345300 -389.10153 -389.10153 0.072321067 0.10260052 -0.0058968096 0.12025949 -389.10153 0 345400 -389.10153 -389.10153 0.0049599096 0.024997929 -0.022416838 0.012298637 -389.10153 0 345500 -389.10153 -389.10153 2.2935754e-05 -5.4936115e-05 1.9026819e-05 0.00010471656 -389.10153 0 345593 -389.10153 -389.10153 5.6582788e-07 5.4786629e-07 5.5073238e-07 5.9888498e-07 -389.10153 0 Loop time of 0.346069 on 1 procs for 428 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 = -389.099120989 -389.101534422 -389.101534422 Force two-norm initial, final = 0.396192 1.30003e-09 Force max component initial, final = 0.283915 7.21468e-10 Final line search alpha, max atom move = 1 7.21468e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29039 | 0.29039 | 0.29039 | 0.0 | 83.91 Neigh | 0.0075684 | 0.0075684 | 0.0075684 | 0.0 | 2.19 Comm | 0.011489 | 0.011489 | 0.011489 | 0.0 | 3.32 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.12 Other | | 0.03612 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 345593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345593 -389.00751 -389.00751 42.296322 -144.15306 -62.806451 333.84848 -389.00751 0 345600 -389.01039 -389.01039 53.6084 69.320926 -38.57572 130.07999 -389.01039 0 345700 -389.01093 -389.01093 6.6128921 0.64312644 9.4466425 9.7489073 -389.01093 0 345800 -389.01094 -389.01094 3.9981551 1.8905902 5.5443086 4.5595666 -389.01094 0 345900 -389.01095 -389.01095 -1.2625106 -0.17023948 -2.0004051 -1.6168871 -389.01095 0 346000 -389.01095 -389.01095 0.057127319 -0.82190989 0.19365985 0.799632 -389.01095 0 346100 -389.01095 -389.01095 0.0028826745 0.002398447 0.0027004971 0.0035490794 -389.01095 0 346200 -389.01095 -389.01095 0.00011225234 0.00036116642 7.0105454e-05 -9.4514857e-05 -389.01095 0 346300 -389.01095 -389.01095 -5.2439621e-07 -4.9400535e-07 -5.2525387e-07 -5.5392941e-07 -389.01095 0 346400 -389.01095 -389.01095 -1.693736e-07 -1.6567734e-07 -1.6144911e-07 -1.8099433e-07 -389.01095 0 346500 -389.01095 -389.01095 -4.2242152e-10 1.2489934e-08 -2.5052967e-09 -1.1251902e-08 -389.01095 0 346600 -389.01095 -389.01095 -8.5246349e-09 -1.0253288e-08 -9.5319136e-09 -5.7887028e-09 -389.01095 0 346645 -389.01095 -389.01095 5.3481106e-09 -1.09468e-09 1.0391083e-08 6.747929e-09 -389.01095 0 Loop time of 0.895358 on 1 procs for 1052 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00751365 -389.010949769 -389.010949769 Force two-norm initial, final = 0.496518 1.53937e-11 Force max component initial, final = 0.402288 1.25229e-11 Final line search alpha, max atom move = 1 1.25229e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74096 | 0.74096 | 0.74096 | 0.0 | 82.76 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 3.74 Comm | 0.029366 | 0.029366 | 0.029366 | 0.0 | 3.28 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.03 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.13 Other | | 0.0902 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346645 -388.91798 -388.91798 131.53327 -40.069643 -28.119561 462.78901 -388.91798 0 346700 -388.92268 -388.92268 -1.8205023 4.3512157 15.114188 -24.92691 -388.92268 0 346800 -388.92275 -388.92275 1.2857786 0.98589048 1.3407191 1.5307264 -388.92275 0 346900 -388.92275 -388.92275 -0.86331142 -0.91718263 -1.647187 -0.025564641 -388.92275 0 347000 -388.92275 -388.92275 0.67885493 0.76795749 0.63294133 0.63566596 -388.92275 0 347100 -388.92275 -388.92275 0.035859132 0.040482581 0.030480758 0.036614058 -388.92275 0 Loop time of 0.413892 on 1 procs for 455 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 = -388.917979754 -388.922752988 -388.922752988 Force two-norm initial, final = 0.610895 7.80455e-05 Force max component initial, final = 0.55772 4.88077e-05 Final line search alpha, max atom move = 1 4.88077e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31813 | 0.31813 | 0.31813 | 0.0 | 76.86 Neigh | 0.042116 | 0.042116 | 0.042116 | 0.0 | 10.18 Comm | 0.014439 | 0.014439 | 0.014439 | 0.0 | 3.49 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.11 Other | | 0.03868 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 347100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347100 -388.84111 -388.84111 215.72487 121.12495 -5.0282357 531.07791 -388.84111 0 347200 -388.84633 -388.84633 1.4040255 1.9721253 0.59821935 1.6417319 -388.84633 0 347300 -388.84635 -388.84635 0.76596053 1.2626186 -0.14963734 1.1849004 -388.84635 0 347400 -388.84635 -388.84635 -1.1148074 -1.5610901 -1.1516778 -0.6316545 -388.84635 0 347500 -388.84635 -388.84635 -0.28169755 -0.13858808 -0.2596929 -0.44681167 -388.84635 0 347600 -388.84635 -388.84635 -0.00082516462 -0.00063839933 -0.0012723409 -0.00056475368 -388.84635 0 347700 -388.84635 -388.84635 -1.3596251e-05 2.7295952e-05 -0.00020225523 0.00013417053 -388.84635 0 347800 -388.84635 -388.84635 8.2628645e-07 7.4158535e-06 -1.8724837e-05 1.3787843e-05 -388.84635 0 347900 -388.84635 -388.84635 3.2401984e-08 3.3578101e-08 -1.646504e-08 8.0092891e-08 -388.84635 0 347901 -388.84635 -388.84635 -2.4645501e-09 -3.0245673e-09 4.0324558e-09 -8.4015387e-09 -388.84635 0 Loop time of 0.690711 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.84110523 -388.846347486 -388.846347486 Force two-norm initial, final = 0.69682 3.69003e-11 Force max component initial, final = 0.64021 1.09782e-11 Final line search alpha, max atom move = 1 1.09782e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55602 | 0.55602 | 0.55602 | 0.0 | 80.50 Neigh | 0.042847 | 0.042847 | 0.042847 | 0.0 | 6.20 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 3.35 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.06771 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 347901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347901 -388.78089 -388.78089 251.06656 257.95368 -18.103388 513.34938 -388.78089 0 348000 -388.78565 -388.78565 1.5899701 0.78873865 1.7768962 2.2042754 -388.78565 0 348100 -388.78566 -388.78566 0.14917331 0.43610844 -0.01817893 0.02959041 -388.78566 0 348200 -388.78566 -388.78566 0.23336662 -0.094090136 0.36047385 0.43371615 -388.78566 0 348300 -388.78566 -388.78566 -0.00071864871 -0.0032959631 0.021111877 -0.01997186 -388.78566 0 348342 -388.78566 -388.78566 -0.00058514922 0.0081114771 -0.0027990862 -0.0070678386 -388.78566 0 Loop time of 0.392377 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.780887211 -388.785660987 -388.785660987 Force two-norm initial, final = 0.722328 1.34526e-05 Force max component initial, final = 0.619143 9.78691e-06 Final line search alpha, max atom move = 1 9.78691e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31066 | 0.31066 | 0.31066 | 0.0 | 79.17 Neigh | 0.029498 | 0.029498 | 0.029498 | 0.0 | 7.52 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 3.50 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.12 Other | | 0.03793 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348342 -388.73544 -388.73544 198.0349 239.07421 -52.450676 407.48115 -388.73544 0 348400 -388.73867 -388.73867 -0.00086200294 -23.1128 14.962362 8.1478522 -388.73867 0 348500 -388.73878 -388.73878 8.2266314 10.603546 7.6898594 6.3864887 -388.73878 0 348600 -388.73878 -388.73878 0.84552943 1.1374004 0.77518174 0.6240061 -388.73878 0 348700 -388.73878 -388.73878 0.20747061 0.76800577 -1.1533363 1.0077423 -388.73878 0 348800 -388.73878 -388.73878 0.0074815892 -0.053300309 -0.0073583495 0.083103426 -388.73878 0 348900 -388.73878 -388.73878 8.6228594e-05 0.00014948942 7.6989684e-05 3.2206676e-05 -388.73878 0 348975 -388.73878 -388.73878 -8.961094e-05 -0.00011087932 0.00018550975 -0.00034346326 -388.73878 0 Loop time of 0.571569 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.735439619 -388.738778909 -388.738778909 Force two-norm initial, final = 0.593706 5.26906e-07 Force max component initial, final = 0.491749 4.14452e-07 Final line search alpha, max atom move = 1 4.14452e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45594 | 0.45594 | 0.45594 | 0.0 | 79.77 Neigh | 0.039093 | 0.039093 | 0.039093 | 0.0 | 6.84 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 3.36 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.12 Other | | 0.05656 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 348975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348975 -388.70091 -388.70091 119.25291 137.59999 -80.463768 300.62252 -388.70091 0 349000 -388.70244 -388.70244 14.627382 -26.713578 28.685932 41.909793 -388.70244 0 349100 -388.70292 -388.70292 0.28669459 -0.22526486 1.2795881 -0.19423947 -388.70292 0 349200 -388.70293 -388.70293 0.076103293 0.10741045 0.048989155 0.071910273 -388.70293 0 349300 -388.70293 -388.70293 0.044984949 0.042269613 0.022404707 0.070280529 -388.70293 0 349400 -388.70293 -388.70293 0.0017250966 0.0016415991 0.0014228626 0.0021108281 -388.70293 0 349500 -388.70293 -388.70293 8.9289896e-06 1.1851862e-05 5.9542533e-06 8.9808538e-06 -388.70293 0 349600 -388.70293 -388.70293 4.882055e-08 -4.1148308e-07 -5.891734e-10 5.585339e-07 -388.70293 0 349613 -388.70293 -388.70293 -9.0191818e-08 -6.9417603e-08 1.3011998e-07 -3.3127784e-07 -388.70293 0 Loop time of 0.545055 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.700905059 -388.702929112 -388.702929112 Force two-norm initial, final = 0.424024 4.55889e-10 Force max component initial, final = 0.362992 3.99946e-10 Final line search alpha, max atom move = 1 3.99946e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43908 | 0.43908 | 0.43908 | 0.0 | 80.56 Neigh | 0.033963 | 0.033963 | 0.033963 | 0.0 | 6.23 Comm | 0.018253 | 0.018253 | 0.018253 | 0.0 | 3.35 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.05298 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 349613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349613 -388.67806 -388.67806 70.98593 65.830716 -69.121336 216.24841 -388.67806 0 349700 -388.67928 -388.67928 1.7375282 -0.33937613 2.809658 2.7423026 -388.67928 0 349800 -388.67931 -388.67931 -1.3510076 -0.28764192 -2.2761788 -1.4892022 -388.67931 0 349900 -388.67931 -388.67931 -2.3646416 -4.4251416 -0.19321377 -2.4755693 -388.67931 0 350000 -388.67931 -388.67931 -0.017843026 0.087973614 -0.21066339 0.069160698 -388.67931 0 350100 -388.67931 -388.67931 -0.0063329651 -0.0044948863 -0.010751726 -0.003752283 -388.67931 0 350200 -388.67931 -388.67931 -6.7612799e-05 -0.00025570419 -9.6808547e-06 6.254665e-05 -388.67931 0 350300 -388.67931 -388.67931 -8.6450599e-07 -1.4435599e-06 -9.4316e-07 -2.0679807e-07 -388.67931 0 350400 -388.67931 -388.67931 1.4423261e-07 1.3833047e-07 1.5452997e-07 1.3983739e-07 -388.67931 0 350421 -388.67931 -388.67931 -2.6427733e-08 -2.8856905e-08 -2.919468e-08 -2.1231614e-08 -388.67931 0 Loop time of 0.63062 on 1 procs for 808 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 = -388.678059805 -388.67931249 -388.67931249 Force two-norm initial, final = 0.294386 6.63849e-11 Force max component initial, final = 0.26123 3.52894e-11 Final line search alpha, max atom move = 1 3.52894e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5285 | 0.5285 | 0.5285 | 0.0 | 83.81 Neigh | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.90 Comm | 0.020217 | 0.020217 | 0.020217 | 0.0 | 3.21 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.12 Other | | 0.06269 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 350421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350421 -388.67152 -388.67152 44.219109 52.216139 -35.147412 115.5886 -388.67152 0 350500 -388.67188 -388.67188 1.8307551 5.3497389 -1.6675625 1.8100889 -388.67188 0 350600 -388.67189 -388.67189 -0.28329734 0.54632076 -0.48167618 -0.91453661 -388.67189 0 350700 -388.67189 -388.67189 -0.49990493 -0.98545192 -0.40223925 -0.11202362 -388.67189 0 350800 -388.67189 -388.67189 -0.36434228 -0.37166572 -0.26615365 -0.45520748 -388.67189 0 350900 -388.67189 -388.67189 -0.18886923 -0.23352222 -0.19280725 -0.14027822 -388.67189 0 351000 -388.67189 -388.67189 -0.014023904 -0.0056030845 -0.012733313 -0.023735315 -388.67189 0 351011 -388.67189 -388.67189 0.0062395244 -0.0022219669 0.012039487 0.0089010526 -388.67189 0 Loop time of 0.483327 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 = -388.671523652 -388.671887979 -388.671887979 Force two-norm initial, final = 0.163039 3.07901e-05 Force max component initial, final = 0.139687 1.45546e-05 Final line search alpha, max atom move = 1 1.45546e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40124 | 0.40124 | 0.40124 | 0.0 | 83.02 Neigh | 0.014975 | 0.014975 | 0.014975 | 0.0 | 3.10 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 3.44 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.13 Other | | 0.04975 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 351011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351011 -388.68062 -388.68062 -0.70085352 19.678451 -6.2343187 -15.546693 -388.68062 0 351100 -388.68065 -388.68065 0.8450108 1.0290753 1.1451317 0.36082532 -388.68065 0 351200 -388.68065 -388.68065 -0.0080278499 -0.019157079 -0.0268367 0.021910229 -388.68065 0 351300 -388.68065 -388.68065 0.00048734501 0.0013152731 0.0014205662 -0.0012738043 -388.68065 0 351390 -388.68065 -388.68065 -1.1963111e-07 5.6109881e-07 -9.2127274e-07 1.2805958e-09 -388.68065 0 Loop time of 0.286707 on 1 procs for 379 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68062352 -388.680647459 -388.680647459 Force two-norm initial, final = 0.0337015 3.99789e-07 Force max component initial, final = 0.0237864 9.5485e-08 Final line search alpha, max atom move = 1 9.5485e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23538 | 0.23538 | 0.23538 | 0.0 | 82.10 Neigh | 0.013143 | 0.013143 | 0.013143 | 0.0 | 4.58 Comm | 0.010037 | 0.010037 | 0.010037 | 0.0 | 3.50 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.12 Other | | 0.02775 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 351390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351390 -388.70331 -388.70331 -41.786524 -32.120974 22.44448 -115.68308 -388.70331 0 351400 -388.70368 -388.70368 -7.2781733 -7.2908696 -7.4359424 -7.1077079 -388.70368 0 351500 -388.70384 -388.70384 -9.3088778 -7.7848947 -8.5786459 -11.563093 -388.70384 0 351600 -388.70385 -388.70385 1.0048649 0.35188011 0.25290742 2.4098071 -388.70385 0 351700 -388.70385 -388.70385 -0.069324477 0.043619378 0.32642735 -0.57802016 -388.70385 0 351800 -388.70385 -388.70385 -0.025700869 0.11277961 -0.051991984 -0.13789023 -388.70385 0 351900 -388.70385 -388.70385 -3.2292513e-05 -0.001507271 0.00093241407 0.00047797944 -388.70385 0 352000 -388.70385 -388.70385 4.3652366e-05 -0.00048171098 -0.0010454106 0.0016580787 -388.70385 0 352100 -388.70385 -388.70385 -7.477441e-06 1.1761733e-06 4.8266353e-06 -2.8435132e-05 -388.70385 0 352200 -388.70385 -388.70385 -3.8495584e-08 -3.7157831e-07 -7.6552237e-07 1.0216139e-06 -388.70385 0 352300 -388.70385 -388.70385 -1.7105167e-08 -1.637597e-08 -2.0012161e-08 -1.492737e-08 -388.70385 0 352318 -388.70385 -388.70385 -3.9947643e-09 -3.9283794e-09 -4.5506119e-09 -3.5053016e-09 -388.70385 0 Loop time of 0.740702 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 = -388.703309636 -388.703848709 -388.703848709 Force two-norm initial, final = 0.158445 9.33964e-12 Force max component initial, final = 0.139827 5.49892e-12 Final line search alpha, max atom move = 1 5.49892e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57191 | 0.57191 | 0.57191 | 0.0 | 77.21 Neigh | 0.073513 | 0.073513 | 0.073513 | 0.0 | 9.92 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 3.64 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.11 Other | | 0.06732 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 186 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 : 352318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352318 -388.73574 -388.73574 -62.154343 -86.751821 54.617882 -154.32909 -388.73574 0 352400 -388.73661 -388.73661 -0.40542575 0.94207044 -0.51835332 -1.6399944 -388.73661 0 352500 -388.73662 -388.73662 0.13438766 0.14342461 0.13116312 0.12857525 -388.73662 0 352600 -388.73662 -388.73662 -0.022669042 -0.024568854 -0.015880688 -0.027557582 -388.73662 0 352700 -388.73662 -388.73662 -0.0011898954 -0.0012310409 -0.0012239085 -0.0011147369 -388.73662 0 352800 -388.73662 -388.73662 -2.2080278e-07 -2.6007072e-07 -2.425498e-07 -1.5978782e-07 -388.73662 0 352860 -388.73662 -388.73662 -7.016485e-09 -1.0575007e-08 -9.1754567e-09 -1.298991e-09 -388.73662 0 Loop time of 0.381041 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.735738038 -388.73661891 -388.73661891 Force two-norm initial, final = 0.238442 2.8829e-11 Force max component initial, final = 0.186505 1.27784e-11 Final line search alpha, max atom move = 1 1.27784e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31403 | 0.31403 | 0.31403 | 0.0 | 82.41 Neigh | 0.017944 | 0.017944 | 0.017944 | 0.0 | 4.71 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 3.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.11 Other | | 0.03517 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352860 -388.77295 -388.77295 -132.50883 -187.24785 51.064915 -261.34357 -388.77295 0 352900 -388.77461 -388.77461 10.807202 17.369895 23.499378 -8.4476663 -388.77461 0 353000 -388.77473 -388.77473 -15.357929 -15.156022 -14.699561 -16.218203 -388.77473 0 353100 -388.77476 -388.77476 0.95916509 3.2037342 3.4499997 -3.7762386 -388.77476 0 353200 -388.77476 -388.77476 0.35786216 -0.031014538 0.0048286417 1.0997724 -388.77476 0 353300 -388.77476 -388.77476 -0.30623769 -0.50259342 -0.12708484 -0.2890348 -388.77476 0 353400 -388.77476 -388.77476 -0.57963796 -0.45039153 -0.85478853 -0.43373381 -388.77476 0 353500 -388.77476 -388.77476 -0.13006796 -0.22940204 -0.086874455 -0.073927374 -388.77476 0 353600 -388.77476 -388.77476 -0.002854121 -0.094077044 0.088525242 -0.0030105611 -388.77476 0 353700 -388.77476 -388.77476 -3.9502305e-08 -1.018749e-05 3.8362792e-06 6.2327043e-06 -388.77476 0 353800 -388.77476 -388.77476 4.7009639e-08 -6.6706131e-07 -4.8588344e-07 1.2939737e-06 -388.77476 0 353853 -388.77476 -388.77476 8.2425482e-09 2.3832882e-09 5.916763e-09 1.6427593e-08 -388.77476 0 Loop time of 0.899709 on 1 procs for 993 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 = -388.772951624 -388.774760017 -388.774760017 Force two-norm initial, final = 0.409381 2.85953e-11 Force max component initial, final = 0.315768 1.98489e-11 Final line search alpha, max atom move = 1 1.98489e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66992 | 0.66992 | 0.66992 | 0.0 | 74.46 Neigh | 0.11001 | 0.11001 | 0.11001 | 0.0 | 12.23 Comm | 0.034057 | 0.034057 | 0.034057 | 0.0 | 3.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.12 Other | | 0.08445 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 252 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353853 -388.8177 -388.8177 -211.74362 -241.14581 19.736136 -413.82119 -388.8177 0 353900 -388.82098 -388.82098 -0.77860372 -17.764535 12.067618 3.3611052 -388.82098 0 354000 -388.82119 -388.82119 -1.324782 -1.2938969 -1.1684162 -1.5120328 -388.82119 0 354100 -388.82119 -388.82119 -1.0936562 -1.3181144 -0.93182089 -1.0310334 -388.82119 0 354200 -388.82119 -388.82119 -0.20826616 -0.96311433 0.61203391 -0.27371808 -388.82119 0 354300 -388.82119 -388.82119 -0.34357156 -0.22701382 -0.50441981 -0.29928104 -388.82119 0 354400 -388.82119 -388.82119 -0.043832048 -0.064332622 -0.033657006 -0.033506516 -388.82119 0 354500 -388.82119 -388.82119 -0.045986616 -0.058666234 -0.050510885 -0.028782727 -388.82119 0 354600 -388.82119 -388.82119 0.0015773045 0.0030164075 0.001702588 1.2917954e-05 -388.82119 0 354700 -388.82119 -388.82119 2.3852045e-06 5.9555435e-07 4.6409695e-06 1.9190895e-06 -388.82119 0 354800 -388.82119 -388.82119 2.2067285e-08 -1.5039523e-08 5.592438e-08 2.5316998e-08 -388.82119 0 354887 -388.82119 -388.82119 -5.0460444e-09 -4.0833737e-09 -6.7607127e-09 -4.2940467e-09 -388.82119 0 Loop time of 0.907263 on 1 procs for 1034 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.817696766 -388.821194519 -388.821194519 Force two-norm initial, final = 0.597468 1.38206e-11 Force max component initial, final = 0.499835 8.15971e-12 Final line search alpha, max atom move = 1 8.15971e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74324 | 0.74324 | 0.74324 | 0.0 | 81.92 Neigh | 0.037045 | 0.037045 | 0.037045 | 0.0 | 4.08 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 3.53 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.12 Other | | 0.09365 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 73 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 : 354887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354887 -388.87736 -388.87736 -272.58038 -228.47626 -14.35268 -574.91221 -388.87736 0 354900 -388.88167 -388.88167 118.09973 178.46086 65.05388 110.78444 -388.88167 0 355000 -388.88299 -388.88299 28.545094 26.964025 28.66857 30.002687 -388.88299 0 355100 -388.88307 -388.88307 1.0645602 -1.2733855 -2.2667906 6.7338567 -388.88307 0 355200 -388.88308 -388.88308 -0.87467376 -3.0857196 -3.12274 3.5844383 -388.88308 0 355300 -388.88309 -388.88309 -1.4816977 -1.4872379 -1.8119448 -1.1459105 -388.88309 0 355400 -388.88309 -388.88309 0.0089388114 0.0028198702 0.030684386 -0.0066878223 -388.88309 0 355500 -388.88309 -388.88309 9.5136807e-05 -0.00020476822 0.00019585278 0.00029432586 -388.88309 0 355517 -388.88309 -388.88309 -7.8842901e-05 -5.8537534e-06 -0.00011770178 -0.00011297317 -388.88309 0 Loop time of 0.65218 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.877360836 -388.883087826 -388.883087826 Force two-norm initial, final = 0.770145 3.17695e-07 Force max component initial, final = 0.694053 1.41968e-07 Final line search alpha, max atom move = 1 1.41968e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42072 | 0.42072 | 0.42072 | 0.0 | 64.51 Neigh | 0.15089 | 0.15089 | 0.15089 | 0.0 | 23.14 Comm | 0.02726 | 0.02726 | 0.02726 | 0.0 | 4.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.05246 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 337 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355517 -388.95609 -388.95609 -268.72771 -126.2611 -23.965242 -655.95679 -388.95609 0 355600 -388.96278 -388.96278 -18.364473 -22.96869 -41.039564 8.9148359 -388.96278 0 355700 -388.96293 -388.96293 1.1756613 5.5935883 1.6173863 -3.6839908 -388.96293 0 355800 -388.96293 -388.96293 1.3669559 2.9933234 0.14895029 0.95859388 -388.96293 0 355900 -388.96293 -388.96293 -0.51964284 -0.49137648 -0.60045784 -0.46709421 -388.96293 0 356000 -388.96293 -388.96293 0.00032003198 0.029458097 -0.0094130917 -0.019084909 -388.96293 0 356091 -388.96293 -388.96293 0.00081267253 0.0026624039 0.00094087571 -0.001165262 -388.96293 0 Loop time of 0.489434 on 1 procs for 574 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 = -388.956090245 -388.962933623 -388.962933623 Force two-norm initial, final = 0.835487 3.70059e-06 Force max component initial, final = 0.79139 3.21019e-06 Final line search alpha, max atom move = 1 3.21019e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37391 | 0.37391 | 0.37391 | 0.0 | 76.40 Neigh | 0.051379 | 0.051379 | 0.051379 | 0.0 | 10.50 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 3.71 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.11 Other | | 0.0453 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 356091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356091 -389.04976 -389.04976 -217.04728 -13.048905 6.0387015 -644.13163 -389.04976 0 356100 -389.05414 -389.05414 -72.722768 -204.40307 -211.35899 197.59376 -389.05414 0 356200 -389.05593 -389.05593 -8.8495243 -25.429929 -12.595041 11.476397 -389.05593 0 356300 -389.05598 -389.05598 -0.45135738 5.3021871 0.036187902 -6.6924471 -389.05598 0 356400 -389.05599 -389.05599 -4.4466758 -5.9239082 -5.161325 -2.2547943 -389.05599 0 356500 -389.05599 -389.05599 0.35064818 1.0623304 0.36131316 -0.37169904 -389.05599 0 356600 -389.05599 -389.05599 0.034826686 -0.04593533 0.007680725 0.14273466 -389.05599 0 356700 -389.05599 -389.05599 -0.009061525 -0.016001723 -0.020166559 0.0089837067 -389.05599 0 356800 -389.05599 -389.05599 0.22779894 0.27800987 0.18384526 0.22154169 -389.05599 0 356900 -389.05599 -389.05599 -5.5512165e-07 6.3938974e-06 9.2823966e-06 -1.7341659e-05 -389.05599 0 357000 -389.05599 -389.05599 -1.8827952e-07 -1.847597e-07 -1.9148238e-07 -1.8859646e-07 -389.05599 0 357100 -389.05599 -389.05599 -1.6681343e-08 -1.9271712e-08 -9.4721718e-09 -2.1300144e-08 -389.05599 0 357119 -389.05599 -389.05599 3.5468342e-10 -1.7898102e-09 1.2755728e-10 2.7263032e-09 -389.05599 0 Loop time of 0.878745 on 1 procs for 1028 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049763132 -389.055988997 -389.055988997 Force two-norm initial, final = 0.810395 5.20847e-12 Force max component initial, final = 0.77668 3.28842e-12 Final line search alpha, max atom move = 1 3.28842e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64851 | 0.64851 | 0.64851 | 0.0 | 73.80 Neigh | 0.11482 | 0.11482 | 0.11482 | 0.0 | 13.07 Comm | 0.033221 | 0.033221 | 0.033221 | 0.0 | 3.78 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.12 Other | | 0.08096 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 282 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 : 357119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357119 -389.14695 -389.14695 -159.11275 61.132735 29.478184 -567.94917 -389.14695 0 357200 -389.15148 -389.15148 -20.224507 -0.12486368 -23.115143 -37.433515 -389.15148 0 357300 -389.1516 -389.1516 -1.3351276 0.89753348 -3.6131371 -1.2897792 -389.1516 0 357400 -389.15161 -389.15161 -0.86442406 1.1498916 -1.9281659 -1.8149978 -389.15161 0 357500 -389.15161 -389.15161 0.041187124 0.080020329 0.025933034 0.017608011 -389.15161 0 357600 -389.15161 -389.15161 -0.0087841116 0.012281565 -0.055162418 0.016528518 -389.15161 0 357700 -389.15161 -389.15161 -2.3857951e-05 -9.8431024e-05 -2.5265643e-06 2.9383736e-05 -389.15161 0 357800 -389.15161 -389.15161 -1.1526353e-05 -1.9593898e-05 -8.5467524e-06 -6.438408e-06 -389.15161 0 357900 -389.15161 -389.15161 -5.9276891e-08 -6.0460243e-08 -4.9683899e-08 -6.7686529e-08 -389.15161 0 358000 -389.15161 -389.15161 -9.7704834e-09 -1.0156021e-08 -1.2407318e-08 -6.748111e-09 -389.15161 0 358032 -389.15161 -389.15161 -4.9137797e-09 2.0050374e-09 -1.3163873e-08 -3.5825035e-09 -389.15161 0 Loop time of 0.754348 on 1 procs for 913 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 = -389.146952178 -389.151613363 -389.151613363 Force two-norm initial, final = 0.721336 1.75773e-11 Force max component initial, final = 0.684558 1.58609e-11 Final line search alpha, max atom move = 1 1.58609e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56475 | 0.56475 | 0.56475 | 0.0 | 74.87 Neigh | 0.09286 | 0.09286 | 0.09286 | 0.0 | 12.31 Comm | 0.027789 | 0.027789 | 0.027789 | 0.0 | 3.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Other | | 0.06792 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 229 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358032 -389.23671 -389.23671 -158.59104 46.008409 9.9652335 -531.74677 -389.23671 0 358100 -389.24053 -389.24053 4.0344608 6.0135916 4.1084191 1.9813717 -389.24053 0 358200 -389.24055 -389.24055 -7.7595872 -12.169778 -4.9469752 -6.1620081 -389.24055 0 358300 -389.24056 -389.24056 0.14314999 -0.650374 0.50332073 0.57650325 -389.24056 0 358400 -389.24056 -389.24056 0.17324432 0.11900567 0.19127765 0.20944964 -389.24056 0 358500 -389.24056 -389.24056 -0.0094749153 -0.0099377025 -0.011246079 -0.0072409646 -389.24056 0 358550 -389.24056 -389.24056 0.001056386 0.0010238179 0.001082131 0.0010632093 -389.24056 0 Loop time of 0.430744 on 1 procs for 518 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 = -389.236709485 -389.240555399 -389.240555399 Force two-norm initial, final = 0.671186 2.21795e-06 Force max component initial, final = 0.640769 1.30357e-06 Final line search alpha, max atom move = 1 1.30357e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33907 | 0.33907 | 0.33907 | 0.0 | 78.72 Neigh | 0.033504 | 0.033504 | 0.033504 | 0.0 | 7.78 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 3.52 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04239 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 358550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358550 -389.3136 -389.3136 -182.89199 -6.4990375 -26.221891 -515.95504 -389.3136 0 358600 -389.31688 -389.31688 -19.522501 -21.366039 -25.452197 -11.749267 -389.31688 0 358700 -389.31698 -389.31698 0.24944246 0.56364388 0.34871515 -0.16403165 -389.31698 0 358800 -389.31698 -389.31698 0.031218506 0.38335782 0.16953122 -0.45923352 -389.31698 0 358900 -389.31698 -389.31698 0.015517299 0.010564119 -0.029558485 0.065546263 -389.31698 0 359000 -389.31698 -389.31698 2.7835925e-05 -0.00098240967 0.00012335299 0.00094256445 -389.31698 0 359100 -389.31698 -389.31698 -1.0533292e-06 -6.3949003e-07 -8.6120164e-07 -1.659296e-06 -389.31698 0 359200 -389.31698 -389.31698 7.6400607e-09 1.1123764e-08 6.7137836e-09 5.0826347e-09 -389.31698 0 359240 -389.31698 -389.31698 2.8200576e-09 5.6792732e-09 2.5769885e-09 2.0391108e-10 -389.31698 0 Loop time of 0.535976 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313604139 -389.316979965 -389.316979965 Force two-norm initial, final = 0.645567 1.24791e-11 Force max component initial, final = 0.621601 6.83872e-12 Final line search alpha, max atom move = 1 6.83872e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43127 | 0.43127 | 0.43127 | 0.0 | 80.46 Neigh | 0.032897 | 0.032897 | 0.032897 | 0.0 | 6.14 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 3.52 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.11 Other | | 0.0522 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359240 -389.37449 -389.37449 -198.84988 -63.699492 -53.372608 -479.47753 -389.37449 0 359300 -389.37716 -389.37716 -0.70654864 5.9764142 0.80719537 -8.9032554 -389.37716 0 359400 -389.37722 -389.37722 -0.14153957 0.59307788 -1.1958729 0.17817632 -389.37722 0 359500 -389.37722 -389.37722 -0.05369955 0.038135742 -0.37827596 0.17904157 -389.37722 0 359566 -389.37722 -389.37722 -0.0010642063 -0.0014455501 -0.0018614519 0.00011438331 -389.37722 0 Loop time of 0.262063 on 1 procs for 326 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 = -389.37448658 -389.377217764 -389.377217764 Force two-norm initial, final = 0.603557 1.05531e-05 Force max component initial, final = 0.577504 3.01657e-06 Final line search alpha, max atom move = 1 3.01657e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20054 | 0.20054 | 0.20054 | 0.0 | 76.52 Neigh | 0.027378 | 0.027378 | 0.027378 | 0.0 | 10.45 Comm | 0.0092962 | 0.0092962 | 0.0092962 | 0.0 | 3.55 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.12 Other | | 0.02448 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 359566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359566 -389.41623 -389.41623 -195.70897 -114.71665 -78.967292 -393.44296 -389.41623 0 359600 -389.41779 -389.41779 -3.8078202 -8.5226751 -1.5812603 -1.319525 -389.41779 0 359700 -389.41795 -389.41795 -1.8199833 -3.1776902 -3.3002186 1.017959 -389.41795 0 359800 -389.41795 -389.41795 -3.2349254 -1.1341917 -3.7064187 -4.8641657 -389.41795 0 359900 -389.41795 -389.41795 -0.83079814 -0.96416694 -0.82427991 -0.70394756 -389.41795 0 360000 -389.41795 -389.41795 0.44222615 0.68799958 0.44806342 0.19061545 -389.41795 0 360100 -389.41795 -389.41795 -0.014522004 0.069301007 -0.044685391 -0.068181627 -389.41795 0 360200 -389.41795 -389.41795 -0.01848379 -0.014904872 -0.021882503 -0.018663996 -389.41795 0 360300 -389.41795 -389.41795 3.5540156e-05 1.8305336e-05 0.00011041013 -2.2095001e-05 -389.41795 0 360400 -389.41795 -389.41795 -1.1798063e-07 -9.5985078e-08 -1.2954745e-07 -1.2840936e-07 -389.41795 0 360462 -389.41795 -389.41795 5.4019698e-09 5.677231e-09 1.5962462e-08 -5.4337837e-09 -389.41795 0 Loop time of 0.666741 on 1 procs for 896 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 = -389.416230897 -389.417949528 -389.417949528 Force two-norm initial, final = 0.513698 2.8258e-11 Force max component initial, final = 0.473743 1.92135e-11 Final line search alpha, max atom move = 1 1.92135e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55475 | 0.55475 | 0.55475 | 0.0 | 83.20 Neigh | 0.023003 | 0.023003 | 0.023003 | 0.0 | 3.45 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 3.28 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.06604 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 62 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 : 360462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360462 -389.43567 -389.43567 -143.19102 -140.54818 -87.272084 -201.75278 -389.43567 0 360500 -389.436 -389.436 -3.7464645 -2.1877307 -3.6141673 -5.4374956 -389.436 0 360600 -389.43603 -389.43603 -3.3403309 -1.2732758 -5.1896188 -3.558098 -389.43603 0 360700 -389.43603 -389.43603 -0.75724049 -0.39811879 -1.1420936 -0.73150908 -389.43603 0 360800 -389.43603 -389.43603 0.0051366695 -0.25215414 0.58062469 -0.31306054 -389.43603 0 360900 -389.43603 -389.43603 -0.0060389984 0.11377131 -0.03963199 -0.092256313 -389.43603 0 361000 -389.43603 -389.43603 -1.6225709e-05 -2.3091546e-05 -7.1972037e-05 4.6386454e-05 -389.43603 0 361100 -389.43603 -389.43603 -1.7710277e-07 2.5397269e-06 -1.7401752e-06 -1.33086e-06 -389.43603 0 361168 -389.43603 -389.43603 -4.7852359e-10 -1.2808055e-09 -5.1102021e-09 4.9554368e-09 -389.43603 0 Loop time of 0.575659 on 1 procs for 706 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 = -389.435667278 -389.436028385 -389.436028385 Force two-norm initial, final = 0.317424 1.7759e-11 Force max component initial, final = 0.24286 6.15013e-12 Final line search alpha, max atom move = 1 6.15013e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48301 | 0.48301 | 0.48301 | 0.0 | 83.91 Neigh | 0.013903 | 0.013903 | 0.013903 | 0.0 | 2.42 Comm | 0.018801 | 0.018801 | 0.018801 | 0.0 | 3.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05913 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 361168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361168 -389.42962 -389.42962 -55.643455 -142.58011 -64.835766 40.485514 -389.42962 0 361200 -389.42972 -389.42972 -1.63443 -1.8162376 -0.78792938 -2.2991231 -389.42972 0 361300 -389.42972 -389.42972 -0.14427243 -0.16813796 -0.10517946 -0.15949986 -389.42972 0 361400 -389.42972 -389.42972 -0.0067561839 -0.015211422 0.00031659941 -0.0053737289 -389.42972 0 361500 -389.42972 -389.42972 -0.0081304322 -0.0083887613 -0.0096129045 -0.0063896309 -389.42972 0 361591 -389.42972 -389.42972 0.0012423467 0.0040945946 0.00018516928 -0.0005527238 -389.42972 0 Loop time of 0.349031 on 1 procs for 423 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 = -389.429624061 -389.429717794 -389.429717794 Force two-norm initial, final = 0.197454 5.01777e-06 Force max component initial, final = 0.171598 4.92843e-06 Final line search alpha, max atom move = 1 4.92843e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2947 | 0.2947 | 0.2947 | 0.0 | 84.43 Neigh | 0.0067208 | 0.0067208 | 0.0067208 | 0.0 | 1.93 Comm | 0.011357 | 0.011357 | 0.011357 | 0.0 | 3.25 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.03575 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 361591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361591 -389.40053 -389.40053 39.441636 -88.231708 -18.901544 225.45816 -389.40053 0 361600 -389.40121 -389.40121 13.448025 41.645724 11.567495 -12.869146 -389.40121 0 361700 -389.40135 -389.40135 -0.39611044 -0.71227458 -0.24708006 -0.22897668 -389.40135 0 361800 -389.40135 -389.40135 0.04351863 -0.034646269 0.1106066 0.054595559 -389.40135 0 361900 -389.40135 -389.40135 -0.023333953 -0.0097699579 -0.035728793 -0.024503107 -389.40135 0 362000 -389.40135 -389.40135 -1.3106846e-05 -0.00025690593 -8.6408972e-05 0.00030399436 -389.40135 0 362100 -389.40135 -389.40135 -2.0438622e-08 2.3015313e-09 -4.2575067e-08 -2.1042329e-08 -389.40135 0 362200 -389.40135 -389.40135 7.5796297e-08 7.5625016e-08 6.0566954e-08 9.119692e-08 -389.40135 0 362300 -389.40135 -389.40135 -7.7816673e-09 -1.2647397e-08 -1.4582824e-08 3.8852191e-09 -389.40135 0 362332 -389.40135 -389.40135 9.6347692e-11 2.4928876e-10 -2.3360353e-10 2.7335785e-10 -389.40135 0 Loop time of 0.581427 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400526075 -389.401347463 -389.401347463 Force two-norm initial, final = 0.307511 1.17216e-12 Force max component initial, final = 0.271325 3.82569e-13 Final line search alpha, max atom move = 1 3.82569e-13 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48848 | 0.48848 | 0.48848 | 0.0 | 84.01 Neigh | 0.014195 | 0.014195 | 0.014195 | 0.0 | 2.44 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 3.25 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.13 Other | | 0.05896 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 362332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362332 -389.35501 -389.35501 105.28918 -21.710704 16.955922 320.62231 -389.35501 0 362400 -389.35659 -389.35659 -0.34955353 -0.5127874 -0.37681693 -0.15905627 -389.35659 0 362500 -389.3566 -389.3566 -3.3354189 -3.2998847 -3.1823751 -3.5239969 -389.3566 0 362600 -389.3566 -389.3566 -0.082969078 0.037516355 -0.03686636 -0.24955723 -389.3566 0 362700 -389.3566 -389.3566 0.062632898 0.054693288 0.069483882 0.063721524 -389.3566 0 362800 -389.3566 -389.3566 -3.7760825e-05 0.0012898828 -0.0010252946 -0.00037787065 -389.3566 0 362895 -389.3566 -389.3566 -8.863048e-08 -1.8666396e-07 3.2952982e-07 -4.087573e-07 -389.3566 0 Loop time of 0.430911 on 1 procs for 563 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 = -389.355005591 -389.356598412 -389.356598412 Force two-norm initial, final = 0.411503 1.77382e-09 Force max component initial, final = 0.385871 4.9185e-10 Final line search alpha, max atom move = 1 4.9185e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3559 | 0.3559 | 0.3559 | 0.0 | 82.59 Neigh | 0.018723 | 0.018723 | 0.018723 | 0.0 | 4.34 Comm | 0.013965 | 0.013965 | 0.013965 | 0.0 | 3.24 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.11 Other | | 0.04174 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 362895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362895 -389.30611 -389.30611 144.85414 30.192286 86.14298 318.22717 -389.30611 0 362900 -389.30706 -389.30706 8.8471465 -7.6956202 7.3458421 26.891218 -389.30706 0 363000 -389.30743 -389.30743 0.64311416 -0.073680695 1.1368287 0.86619446 -389.30743 0 363100 -389.30744 -389.30744 1.7688921 1.9390581 1.7097753 1.6578431 -389.30744 0 363200 -389.30744 -389.30744 -0.034143335 -0.12791321 -0.05156616 0.077049362 -389.30744 0 363300 -389.30744 -389.30744 0.0016134705 -0.0053462164 6.4112228e-05 0.010122516 -389.30744 0 363400 -389.30744 -389.30744 7.4688948e-05 0.00010599923 4.0655027e-05 7.741259e-05 -389.30744 0 363500 -389.30744 -389.30744 -9.4071082e-09 -6.1647394e-09 2.8358108e-09 -2.4892396e-08 -389.30744 0 363600 -389.30744 -389.30744 2.1084836e-09 -1.5596049e-08 -3.8660035e-09 2.5787503e-08 -389.30744 0 363656 -389.30744 -389.30744 2.0507359e-09 8.9726976e-09 -4.7778599e-09 1.9573698e-09 -389.30744 0 Loop time of 0.584883 on 1 procs for 761 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 = -389.306105481 -389.307435724 -389.307435724 Force two-norm initial, final = 0.416912 1.25968e-11 Force max component initial, final = 0.383038 1.08033e-11 Final line search alpha, max atom move = 1 1.08033e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48554 | 0.48554 | 0.48554 | 0.0 | 83.01 Neigh | 0.021426 | 0.021426 | 0.021426 | 0.0 | 3.66 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 3.31 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.12 Other | | 0.05766 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 363656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363656 -389.24272 -389.24272 88.292805 -31.989097 -17.511613 314.37913 -389.24272 0 363700 -389.24477 -389.24477 -8.5742771 -13.70849 0.2655161 -12.279858 -389.24477 0 363800 -389.2448 -389.2448 0.036472482 0.93265223 -0.59779132 -0.22544346 -389.2448 0 363900 -389.2448 -389.2448 0.39850992 0.17981787 0.56103126 0.45468064 -389.2448 0 364000 -389.2448 -389.2448 0.02247572 0.045491426 0.0084146607 0.013521075 -389.2448 0 364100 -389.2448 -389.2448 -8.6399659e-05 -0.0013526676 -0.00035265359 0.0014461222 -389.2448 0 364200 -389.2448 -389.2448 -2.2062292e-07 -9.4079092e-07 -5.8841912e-07 8.6734128e-07 -389.2448 0 364277 -389.2448 -389.2448 -5.6035242e-08 -7.2916842e-08 -2.1220941e-08 -7.3967942e-08 -389.2448 0 Loop time of 0.498786 on 1 procs for 621 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 = -389.242724921 -389.244802418 -389.244802418 Force two-norm initial, final = 0.417187 1.28088e-10 Force max component initial, final = 0.378476 8.90328e-11 Final line search alpha, max atom move = 1 8.90328e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41612 | 0.41612 | 0.41612 | 0.0 | 83.43 Neigh | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.68 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 3.16 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04785 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 364277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364277 -389.17521 -389.17521 93.825626 -7.5921675 -36.251364 325.32041 -389.17521 0 364300 -389.17734 -389.17734 -7.3348842 -6.8324059 -9.9070252 -5.2652214 -389.17734 0 364400 -389.17743 -389.17743 -6.948606 -11.903818 -3.0161059 -5.9258937 -389.17743 0 364500 -389.17743 -389.17743 1.2293608 4.864437 1.2782295 -2.4545842 -389.17743 0 364600 -389.17744 -389.17744 -0.16290603 -1.1422768 0.42690628 0.22665248 -389.17744 0 364700 -389.17744 -389.17744 0.11156643 -0.0114001 0.15814636 0.18795301 -389.17744 0 364800 -389.17744 -389.17744 0.00025561161 -0.0026962453 0.0052747545 -0.0018116744 -389.17744 0 364900 -389.17744 -389.17744 1.9201186e-06 5.355207e-06 -5.628897e-06 6.0340459e-06 -389.17744 0 365000 -389.17744 -389.17744 7.1558469e-07 7.2838587e-07 7.1210175e-07 7.0626646e-07 -389.17744 0 365100 -389.17744 -389.17744 -3.9109572e-11 1.0134433e-09 1.4669925e-10 -1.2774713e-09 -389.17744 0 365135 -389.17744 -389.17744 -1.7784302e-09 -3.3911212e-09 -5.3516015e-10 -1.4090092e-09 -389.17744 0 Loop time of 0.684438 on 1 procs for 858 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 = -389.175206726 -389.177443486 -389.177443486 Force two-norm initial, final = 0.431132 5.78401e-12 Force max component initial, final = 0.391692 4.08372e-12 Final line search alpha, max atom move = 1 4.08372e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56002 | 0.56002 | 0.56002 | 0.0 | 81.82 Neigh | 0.034136 | 0.034136 | 0.034136 | 0.0 | 4.99 Comm | 0.02249 | 0.02249 | 0.02249 | 0.0 | 3.29 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.12 Other | | 0.06679 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 365135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365135 -389.11018 -389.11018 130.98472 73.49563 -55.530657 374.98919 -389.11018 0 365200 -389.11251 -389.11251 3.1497357 8.1227971 8.8442539 -7.5178438 -389.11251 0 365300 -389.11254 -389.11254 4.1277375 6.729658 0.8560418 4.7975128 -389.11254 0 365400 -389.11254 -389.11254 2.1729463 3.590633 1.1614112 1.7667949 -389.11254 0 365500 -389.11255 -389.11255 0.089681736 -0.075326884 0.14800373 0.19636836 -389.11255 0 365600 -389.11255 -389.11255 -0.083201774 0.0028334137 -0.14267846 -0.10976028 -389.11255 0 365700 -389.11255 -389.11255 -0.00042188205 -0.0011209978 7.2703483e-05 -0.00021735187 -389.11255 0 365800 -389.11255 -389.11255 -6.0369211e-05 -6.4144193e-05 -5.3426504e-05 -6.3536937e-05 -389.11255 0 365900 -389.11255 -389.11255 -5.0628718e-06 1.3291086e-06 -1.5465395e-05 -1.0523295e-06 -389.11255 0 366000 -389.11255 -389.11255 -4.0287818e-07 -1.6380887e-07 -5.9854581e-07 -4.4627984e-07 -389.11255 0 366100 -389.11255 -389.11255 5.4317791e-09 8.5214258e-10 5.54311e-09 9.9000845e-09 -389.11255 0 366101 -389.11255 -389.11255 -2.1513917e-10 -4.1837733e-10 2.99211e-10 -5.2625117e-10 -389.11255 0 Loop time of 0.763907 on 1 procs for 966 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 = -389.110181675 -389.112547004 -389.112547004 Force two-norm initial, final = 0.494592 3.19107e-12 Force max component initial, final = 0.451556 6.51992e-13 Final line search alpha, max atom move = 1 6.51992e-13 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63468 | 0.63468 | 0.63468 | 0.0 | 83.08 Neigh | 0.025646 | 0.025646 | 0.025646 | 0.0 | 3.36 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 3.10 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.12 Other | | 0.07881 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 366101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366101 -389.05383 -389.05383 157.41183 150.6125 -57.815913 379.43891 -389.05383 0 366200 -389.05571 -389.05571 -1.704247 -2.0034479 -0.71306072 -2.3962322 -389.05571 0 366300 -389.05572 -389.05572 -0.021828444 -0.17969244 -0.037755425 0.15196253 -389.05572 0 366400 -389.05572 -389.05572 0.26491746 0.22118286 0.3713597 0.20220981 -389.05572 0 366500 -389.05572 -389.05572 -0.00056447183 -0.0025636935 -0.0026329712 0.0035032492 -389.05572 0 366600 -389.05572 -389.05572 -3.7156127e-05 3.5751101e-05 -5.2306746e-05 -9.4912736e-05 -389.05572 0 366700 -389.05572 -389.05572 -2.1405459e-07 -4.6235425e-07 -2.8653907e-07 1.0672956e-07 -389.05572 0 366800 -389.05572 -389.05572 -4.0908757e-08 -2.7092637e-08 -7.1389789e-08 -2.4243846e-08 -389.05572 0 366900 -389.05572 -389.05572 -3.9518166e-09 -5.1130494e-09 7.1955731e-10 -7.4619578e-09 -389.05572 0 366992 -389.05572 -389.05572 -7.0446658e-10 -5.0969627e-10 -1.1831786e-09 -4.2052484e-10 -389.05572 0 Loop time of 0.696315 on 1 procs for 891 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 = -389.053834925 -389.055716869 -389.055716869 Force two-norm initial, final = 0.515365 1.88041e-12 Force max component initial, final = 0.457011 1.42583e-12 Final line search alpha, max atom move = 1 1.42583e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58067 | 0.58067 | 0.58067 | 0.0 | 83.39 Neigh | 0.023657 | 0.023657 | 0.023657 | 0.0 | 3.40 Comm | 0.023377 | 0.023377 | 0.023377 | 0.0 | 3.36 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.12 Other | | 0.06762 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366992 -389.00784 -389.00784 136.58702 127.61486 -52.136543 334.28275 -389.00784 0 367000 -389.00867 -389.00867 -126.95427 -195.34583 -45.551727 -139.96524 -389.00867 0 367100 -389.009 -389.009 0.12522855 0.038976483 -0.034934713 0.37164389 -389.009 0 367200 -389.009 -389.009 0.0020790562 -0.00020120334 -0.0020083129 0.0084466847 -389.009 0 367300 -389.009 -389.009 4.3573161e-05 0.00028067469 0.00028249743 -0.00043245264 -389.009 0 367381 -389.009 -389.009 1.4154992e-05 2.4114971e-05 2.8483944e-06 1.5501612e-05 -389.009 0 Loop time of 0.312429 on 1 procs for 389 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 = -389.00783862 -389.008998533 -389.008998533 Force two-norm initial, final = 0.446118 1.86073e-07 Force max component initial, final = 0.402725 4.24412e-08 Final line search alpha, max atom move = 1 4.24412e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2517 | 0.2517 | 0.2517 | 0.0 | 80.56 Neigh | 0.019889 | 0.019889 | 0.019889 | 0.0 | 6.37 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 3.51 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.11 Other | | 0.02947 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 367381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367381 -388.97404 -388.97404 96.135526 47.718702 -30.091156 270.77903 -388.97404 0 367400 -388.97451 -388.97451 66.925457 91.561034 13.770913 95.444424 -388.97451 0 367500 -388.97461 -388.97461 1.3600185 1.0881566 2.1948284 0.79707046 -388.97461 0 367600 -388.97461 -388.97461 -0.23073402 0.53021752 -0.46338487 -0.75903471 -388.97461 0 367700 -388.97461 -388.97461 0.091171599 0.050655905 0.3904748 -0.16761591 -388.97461 0 367800 -388.97461 -388.97461 0.025163544 -0.052252247 0.051103049 0.076639831 -388.97461 0 367900 -388.97461 -388.97461 9.0355614e-06 1.5360213e-05 0.00013071728 -0.0001189708 -388.97461 0 368000 -388.97461 -388.97461 3.4532944e-06 4.7247818e-06 1.294062e-06 4.3410396e-06 -388.97461 0 368100 -388.97461 -388.97461 -8.7224675e-08 -5.430453e-08 3.3222721e-09 -2.1069177e-07 -388.97461 0 368200 -388.97461 -388.97461 2.4133878e-08 3.4461938e-08 -2.4439189e-09 4.0383616e-08 -388.97461 0 368294 -388.97461 -388.97461 1.8166395e-09 5.4109879e-10 2.3384854e-09 2.5703344e-09 -388.97461 0 Loop time of 0.687487 on 1 procs for 913 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 = -388.974044809 -388.974610785 -388.974610785 Force two-norm initial, final = 0.337878 4.48461e-12 Force max component initial, final = 0.326294 3.09688e-12 Final line search alpha, max atom move = 1 3.09688e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57801 | 0.57801 | 0.57801 | 0.0 | 84.08 Neigh | 0.016836 | 0.016836 | 0.016836 | 0.0 | 2.45 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 3.16 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.12 Other | | 0.0699 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 42 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 : 368294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368294 -388.95359 -388.95359 85.051965 9.4012838 -6.786612 252.54122 -388.95359 0 368300 -388.95375 -388.95375 57.818396 69.933099 67.961433 35.560655 -388.95375 0 368400 -388.95395 -388.95395 0.0058959658 0.37069726 0.33305954 -0.6860689 -388.95395 0 368500 -388.95396 -388.95396 0.032819135 0.042244603 0.044231138 0.011981663 -388.95396 0 368600 -388.95396 -388.95396 0.027115953 0.029696536 0.033489808 0.018161515 -388.95396 0 368700 -388.95396 -388.95396 -0.013140165 -0.01744218 -0.0058614392 -0.016116875 -388.95396 0 368800 -388.95396 -388.95396 -7.5578836e-05 -7.275176e-05 -6.3724808e-05 -9.0259941e-05 -388.95396 0 368900 -388.95396 -388.95396 5.775532e-08 3.8721545e-07 4.3139294e-09 -2.1826342e-07 -388.95396 0 368951 -388.95396 -388.95396 5.6908131e-10 1.7474221e-09 3.2456744e-10 -3.6474557e-10 -388.95396 0 Loop time of 0.539439 on 1 procs for 657 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 = -388.95358831 -388.953955073 -388.953955073 Force two-norm initial, final = 0.306479 1.12976e-11 Force max component initial, final = 0.304367 2.80339e-12 Final line search alpha, max atom move = 1 2.80339e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44442 | 0.44442 | 0.44442 | 0.0 | 82.39 Neigh | 0.023453 | 0.023453 | 0.023453 | 0.0 | 4.35 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 3.23 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.14 Other | | 0.05328 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 368951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368951 -388.94575 -388.94575 130.25901 64.476473 18.707601 307.59297 -388.94575 0 369000 -388.94622 -388.94622 15.560727 34.807024 12.263205 -0.38804656 -388.94622 0 369100 -388.94627 -388.94627 3.7492947 2.8221802 4.4170235 4.0086806 -388.94627 0 369200 -388.94627 -388.94627 -0.017018946 0.25537688 0.48021607 -0.78664979 -388.94627 0 369300 -388.94627 -388.94627 -0.49760166 -0.51731968 -0.46097607 -0.51450923 -388.94627 0 369400 -388.94627 -388.94627 3.0223496e-05 -0.00012237209 -0.0005151635 0.00072820607 -388.94627 0 369500 -388.94627 -388.94627 4.2585844e-05 -9.2262671e-06 9.066173e-05 4.6322068e-05 -388.94627 0 369600 -388.94627 -388.94627 4.6251619e-06 4.1072727e-06 4.7640118e-06 5.0042014e-06 -388.94627 0 369700 -388.94627 -388.94627 1.2624815e-10 -5.3909741e-10 -2.6227959e-09 3.5406378e-09 -388.94627 0 369800 -388.94627 -388.94627 8.433626e-09 1.1833448e-08 1.1519803e-08 1.947627e-09 -388.94627 0 369900 -388.94627 -388.94627 -4.415063e-10 2.3319521e-09 -5.1787064e-10 -3.1386003e-09 -388.94627 0 369998 -388.94627 -388.94627 -2.3209376e-10 -4.7293866e-10 -3.7338687e-10 1.5004425e-10 -388.94627 0 Loop time of 0.815219 on 1 procs for 1047 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 = -388.945747049 -388.946270363 -388.946270363 Force two-norm initial, final = 0.3814 1.26885e-12 Force max component initial, final = 0.370767 5.70186e-13 Final line search alpha, max atom move = 1 5.70186e-13 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67947 | 0.67947 | 0.67947 | 0.0 | 83.35 Neigh | 0.026722 | 0.026722 | 0.026722 | 0.0 | 3.28 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 3.43 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.12 Other | | 0.07986 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 70 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 : 369998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369998 -388.95111 -388.95111 162.61133 116.91078 43.643299 327.27992 -388.95111 0 370000 -388.95118 -388.95118 -5.068575 -0.53155207 -1.367178 -13.306995 -388.95118 0 370100 -388.95172 -388.95172 -0.027550696 -0.18685449 0.3588215 -0.2546191 -388.95172 0 370200 -388.95172 -388.95172 -0.036410456 -0.036957906 -0.042221174 -0.030052289 -388.95172 0 370300 -388.95172 -388.95172 0.04305141 0.010266305 0.068866887 0.050021038 -388.95172 0 370373 -388.95172 -388.95172 -0.0042243591 -0.0037170202 -0.0044094687 -0.0045465885 -388.95172 0 Loop time of 0.316491 on 1 procs for 375 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 = -388.951109949 -388.951719042 -388.951719042 Force two-norm initial, final = 0.424178 9.26807e-06 Force max component initial, final = 0.394577 5.48106e-06 Final line search alpha, max atom move = 1 5.48106e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25486 | 0.25486 | 0.25486 | 0.0 | 80.53 Neigh | 0.019706 | 0.019706 | 0.019706 | 0.0 | 6.23 Comm | 0.010846 | 0.010846 | 0.010846 | 0.0 | 3.43 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.11 Other | | 0.03065 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 370373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370373 -388.97072 -388.97072 129.66018 71.274866 64.847937 252.85772 -388.97072 0 370400 -388.97096 -388.97096 -9.4584037 -16.031747 -3.1174294 -9.2260347 -388.97096 0 370500 -388.97104 -388.97104 0.03773639 0.97254273 1.0234626 -1.8827962 -388.97104 0 370600 -388.97105 -388.97105 -1.3346443 -0.46863037 -0.13277903 -3.4025234 -388.97105 0 370700 -388.97105 -388.97105 0.24263733 0.059860612 0.28462029 0.38343108 -388.97105 0 370800 -388.97105 -388.97105 0.00021299327 -0.00023727259 -0.0025730339 0.0034492863 -388.97105 0 370900 -388.97105 -388.97105 -0.00010963129 -0.00012073923 -0.00011254371 -9.5610934e-05 -388.97105 0 371000 -388.97105 -388.97105 -7.266144e-06 -1.0630805e-05 -7.5369032e-06 -3.6307243e-06 -388.97105 0 371100 -388.97105 -388.97105 6.6160528e-09 1.6756566e-08 1.6494353e-08 -1.3402761e-08 -388.97105 0 371173 -388.97105 -388.97105 -1.9816527e-10 2.9365971e-09 -5.3612051e-09 1.8301122e-09 -388.97105 0 Loop time of 0.666754 on 1 procs for 800 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 = -388.970724302 -388.971049111 -388.971049111 Force two-norm initial, final = 0.327539 8.41386e-12 Force max component initial, final = 0.304929 6.46685e-12 Final line search alpha, max atom move = 1 6.46685e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54809 | 0.54809 | 0.54809 | 0.0 | 82.20 Neigh | 0.034218 | 0.034218 | 0.034218 | 0.0 | 5.13 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 3.31 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.11 Other | | 0.06147 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371173 -389.00106 -389.00106 36.452361 -71.941542 82.627667 98.670957 -389.00106 0 371200 -389.00124 -389.00124 4.660521 4.8347233 -4.4197874 13.566627 -389.00124 0 371300 -389.00124 -389.00124 -0.11316371 -0.061010086 0.15993653 -0.43841758 -389.00124 0 371400 -389.00124 -389.00124 -0.022578881 -0.084024681 -0.023567741 0.039855779 -389.00124 0 371500 -389.00124 -389.00124 0.12831227 0.13661791 0.03811266 0.21020624 -389.00124 0 371600 -389.00124 -389.00124 0.0017998738 0.0038683288 0.0023958504 -0.00086455767 -389.00124 0 371700 -389.00124 -389.00124 8.6255925e-06 1.2192305e-05 2.5040698e-05 -1.1356225e-05 -389.00124 0 371800 -389.00124 -389.00124 -1.6654358e-08 -1.8483896e-07 5.1457668e-07 -3.7970079e-07 -389.00124 0 371900 -389.00124 -389.00124 -7.9515912e-08 1.0796521e-07 -1.9009062e-07 -1.5642233e-07 -389.00124 0 372000 -389.00124 -389.00124 -2.0377641e-08 -2.1945856e-08 -1.2698194e-08 -2.6488874e-08 -389.00124 0 372071 -389.00124 -389.00124 1.9859235e-09 1.8631211e-09 1.7631596e-09 2.3314898e-09 -389.00124 0 Loop time of 0.875881 on 1 procs for 898 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 = -389.001061812 -389.001243769 -389.001243769 Force two-norm initial, final = 0.184455 4.46296e-12 Force max component initial, final = 0.119013 2.81192e-12 Final line search alpha, max atom move = 1 2.81192e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74876 | 0.74876 | 0.74876 | 0.0 | 85.49 Neigh | 0.0095298 | 0.0095298 | 0.0095298 | 0.0 | 1.09 Comm | 0.024065 | 0.024065 | 0.024065 | 0.0 | 2.75 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.11 Other | | 0.0924 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 372071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372071 -389.03885 -389.03885 -23.679839 -147.43798 104.11283 -27.714363 -389.03885 0 372100 -389.03935 -389.03935 4.9476054 0.52921777 5.1694314 9.1441671 -389.03935 0 372200 -389.03936 -389.03936 1.1804669 1.0405922 0.95311377 1.5476949 -389.03936 0 372300 -389.03936 -389.03936 -0.18369027 -0.02574362 -0.35154642 -0.17378077 -389.03936 0 372400 -389.03936 -389.03936 0.0085567527 0.01879654 0.0040511426 0.0028225753 -389.03936 0 372411 -389.03936 -389.03936 0.0038151465 0.010524413 -0.0063122895 0.0072333156 -389.03936 0 Loop time of 0.295844 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038854672 -389.039360258 -389.039360258 Force two-norm initial, final = 0.23462 2.03726e-05 Force max component initial, final = 0.177841 1.26971e-05 Final line search alpha, max atom move = 1 1.26971e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2423 | 0.2423 | 0.2423 | 0.0 | 81.90 Neigh | 0.012919 | 0.012919 | 0.012919 | 0.0 | 4.37 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 3.43 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.13 Other | | 0.02999 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372411 -389.083 -389.083 -63.340284 -160.82177 110.37774 -139.57683 -389.083 0 372500 -389.08413 -389.08413 1.2409709 3.2445052 -0.46317511 0.94158265 -389.08413 0 372600 -389.08413 -389.08413 2.7933068 4.5075266 1.3152752 2.5571184 -389.08413 0 372700 -389.08414 -389.08414 -0.42277483 -0.50548695 1.4084536 -2.1712912 -389.08414 0 372800 -389.08414 -389.08414 0.0074770277 -0.021060082 0.0063708098 0.037120355 -389.08414 0 372900 -389.08414 -389.08414 0.00014852352 0.00016259881 -8.7343155e-05 0.00037031491 -389.08414 0 373000 -389.08414 -389.08414 -1.5023882e-06 -5.8725202e-05 2.1731459e-05 3.2486579e-05 -389.08414 0 373100 -389.08414 -389.08414 1.8667462e-08 5.7566565e-08 3.5307878e-08 -3.6872057e-08 -389.08414 0 373200 -389.08414 -389.08414 -2.2319362e-09 -2.2534795e-09 -8.48274e-09 4.0404109e-09 -389.08414 0 373216 -389.08414 -389.08414 -8.5536953e-09 -1.2012277e-08 -6.9851989e-09 -6.66361e-09 -389.08414 0 Loop time of 0.661953 on 1 procs for 805 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 = -389.083003375 -389.084138222 -389.084138222 Force two-norm initial, final = 0.310293 2.03877e-11 Force max component initial, final = 0.193972 1.44901e-11 Final line search alpha, max atom move = 1 1.44901e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5521 | 0.5521 | 0.5521 | 0.0 | 83.40 Neigh | 0.016829 | 0.016829 | 0.016829 | 0.0 | 2.54 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 3.37 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.13 Other | | 0.06973 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 373216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373216 -389.13306 -389.13306 -89.173524 -132.02284 96.045095 -231.54282 -389.13306 0 373300 -389.13488 -389.13488 -13.128287 -5.3520279 -12.149621 -21.883211 -389.13488 0 373400 -389.13491 -389.13491 -0.024088651 -0.042123462 0.052938779 -0.083081271 -389.13491 0 373500 -389.13491 -389.13491 -0.074044323 -0.085503932 -0.072918499 -0.06371054 -389.13491 0 373600 -389.13491 -389.13491 0.0022833059 0.023385184 -0.054890536 0.03835527 -389.13491 0 373650 -389.13491 -389.13491 0.0017958949 0.0030328691 0.0014349482 0.00091986738 -389.13491 0 Loop time of 0.424885 on 1 procs for 434 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 = -389.133057712 -389.134912246 -389.134912246 Force two-norm initial, final = 0.367975 4.20409e-06 Force max component initial, final = 0.279232 3.65754e-06 Final line search alpha, max atom move = 1 3.65754e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31171 | 0.31171 | 0.31171 | 0.0 | 73.36 Neigh | 0.058015 | 0.058015 | 0.058015 | 0.0 | 13.65 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.72 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.03879 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 373650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373650 -389.18736 -389.18736 -97.555264 -83.786431 64.021259 -272.90062 -389.18736 0 373700 -389.18925 -389.18925 -63.239501 -34.871665 -89.790304 -65.056535 -389.18925 0 373800 -389.1893 -389.1893 0.39383459 0.4129117 0.21589463 0.55269744 -389.1893 0 373900 -389.1893 -389.1893 -0.14105305 0.46744468 -0.20367545 -0.68692838 -389.1893 0 374000 -389.1893 -389.1893 -0.274724 -0.50920118 -0.31276076 -0.0022100522 -389.1893 0 374100 -389.1893 -389.1893 -0.00081565411 -0.010555979 0.0031086536 0.005000363 -389.1893 0 374194 -389.1893 -389.1893 -2.1188202e-05 -0.00011264545 2.9435148e-05 1.9645699e-05 -389.1893 0 Loop time of 0.489076 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 = -389.187364477 -389.18929966 -389.18929966 Force two-norm initial, final = 0.378159 1.94768e-07 Force max component initial, final = 0.329047 1.35806e-07 Final line search alpha, max atom move = 1 1.35806e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40357 | 0.40357 | 0.40357 | 0.0 | 82.52 Neigh | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.58 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 3.42 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.05056 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 374194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374194 -389.24084 -389.24084 -105.22966 -40.716061 34.077962 -309.0509 -389.24084 0 374200 -389.2421 -389.2421 -51.933251 -49.089639 -77.626655 -29.08346 -389.2421 0 374300 -389.24269 -389.24269 2.1309431 2.2385504 1.6764622 2.4778168 -389.24269 0 374400 -389.24269 -389.24269 1.1594702 1.010528 1.4183681 1.0495144 -389.24269 0 374500 -389.24269 -389.24269 0.11351879 0.16040856 0.093495915 0.086651878 -389.24269 0 374600 -389.24269 -389.24269 0.30663893 0.24934608 0.10749286 0.56307785 -389.24269 0 374700 -389.24269 -389.24269 0.00029057375 0.0012127014 -0.0039094333 0.0035684531 -389.24269 0 374800 -389.24269 -389.24269 -5.933889e-05 -5.9916395e-05 -7.0864814e-05 -4.723546e-05 -389.24269 0 374900 -389.24269 -389.24269 -1.7899163e-05 -2.7842348e-05 -5.9623632e-06 -1.9892778e-05 -389.24269 0 375000 -389.24269 -389.24269 -2.5341715e-08 6.7597599e-09 2.7871407e-08 -1.1065631e-07 -389.24269 0 375100 -389.24269 -389.24269 -3.3405541e-09 4.7469991e-09 -1.173379e-08 -3.0348717e-09 -389.24269 0 375137 -389.24269 -389.24269 -2.2168729e-09 -2.6736033e-09 7.0880323e-11 -4.0478958e-09 -389.24269 0 Loop time of 0.804773 on 1 procs for 943 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 = -389.240838399 -389.242687918 -389.242687918 Force two-norm initial, final = 0.398099 5.97275e-12 Force max component initial, final = 0.372566 4.88081e-12 Final line search alpha, max atom move = 1 4.88081e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65403 | 0.65403 | 0.65403 | 0.0 | 81.27 Neigh | 0.025141 | 0.025141 | 0.025141 | 0.0 | 3.12 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 3.31 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.12 Other | | 0.09783 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 53 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 : 375137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375137 -389.28879 -389.28879 -88.646725 34.095279 18.761638 -318.79709 -389.28879 0 375200 -389.29024 -389.29024 -4.5903286 -3.8487759 -4.6560504 -5.2661595 -389.29024 0 375300 -389.29029 -389.29029 0.4942173 0.66516793 0.091661098 0.72582286 -389.29029 0 375400 -389.29029 -389.29029 1.3179977 0.75941204 1.1666789 2.0279021 -389.29029 0 375500 -389.29029 -389.29029 0.016098809 -0.09575589 0.0036908426 0.14036147 -389.29029 0 375600 -389.29029 -389.29029 0.00081962607 0.038187841 -0.0067068907 -0.029022072 -389.29029 0 375700 -389.29029 -389.29029 2.8011904e-05 0.00013161089 -7.801622e-06 -3.9773553e-05 -389.29029 0 375746 -389.29029 -389.29029 0.00018986843 8.3999783e-05 0.00041193535 7.3670143e-05 -389.29029 0 Loop time of 0.543748 on 1 procs for 609 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 = -389.288785662 -389.290288176 -389.290288176 Force two-norm initial, final = 0.400335 5.16746e-07 Force max component initial, final = 0.38424 4.96354e-07 Final line search alpha, max atom move = 1 4.96354e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44082 | 0.44082 | 0.44082 | 0.0 | 81.07 Neigh | 0.029329 | 0.029329 | 0.029329 | 0.0 | 5.39 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 3.33 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05473 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375746 -389.32522 -389.32522 -39.820973 115.10035 28.267684 -262.83095 -389.32522 0 375800 -389.32592 -389.32592 0.67700921 -4.9815789 -13.086938 20.099544 -389.32592 0 375900 -389.32596 -389.32596 0.10921311 0.58203803 0.33489594 -0.58929463 -389.32596 0 376000 -389.32596 -389.32596 2.2297665 2.7655737 2.3466592 1.5770666 -389.32596 0 376100 -389.32596 -389.32596 0.48347176 0.48928669 0.44870052 0.51242808 -389.32596 0 376200 -389.32596 -389.32596 0.016860519 0.018058327 0.019328138 0.013195091 -389.32596 0 376300 -389.32596 -389.32596 8.8919978e-06 -5.8907814e-05 -1.0052537e-07 8.5684332e-05 -389.32596 0 376400 -389.32596 -389.32596 2.7941377e-06 2.9321688e-06 2.8697414e-06 2.5805031e-06 -389.32596 0 376500 -389.32596 -389.32596 -1.585015e-08 -8.2467019e-09 -3.2553703e-08 -6.7500452e-09 -389.32596 0 376600 -389.32596 -389.32596 -2.3677773e-10 6.9464018e-09 1.0356899e-08 -1.8013634e-08 -389.32596 0 376700 -389.32596 -389.32596 -9.0204699e-09 -1.6797017e-08 -4.080763e-09 -6.18363e-09 -389.32596 0 376737 -389.32596 -389.32596 5.6330606e-09 3.0460127e-09 4.9051087e-09 8.9480604e-09 -389.32596 0 Loop time of 0.889012 on 1 procs for 991 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 = -389.325221599 -389.325962454 -389.325962454 Force two-norm initial, final = 0.352639 1.48597e-11 Force max component initial, final = 0.316732 1.07867e-11 Final line search alpha, max atom move = 1 1.07867e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70568 | 0.70568 | 0.70568 | 0.0 | 79.38 Neigh | 0.063508 | 0.063508 | 0.063508 | 0.0 | 7.14 Comm | 0.030212 | 0.030212 | 0.030212 | 0.0 | 3.40 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.12 Other | | 0.08836 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 376737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376737 -389.34397 -389.34397 -20.41987 118.35878 21.377058 -200.99545 -389.34397 0 376800 -389.34424 -389.34424 0.56189581 3.0984356 -3.4084665 1.9957183 -389.34424 0 376900 -389.34424 -389.34424 -0.48753257 0.44040785 -1.476251 -0.42675459 -389.34424 0 377000 -389.34424 -389.34424 -0.93811377 0.18791226 -0.74515559 -2.257098 -389.34424 0 377100 -389.34424 -389.34424 0.016563424 0.43580601 -0.35154234 -0.034573396 -389.34424 0 377200 -389.34424 -389.34424 0.00021202186 -0.0013303347 -0.0013418309 0.0033082311 -389.34424 0 377300 -389.34424 -389.34424 2.8451966e-06 -0.00016288192 0.00020868506 -3.7267545e-05 -389.34424 0 377400 -389.34424 -389.34424 1.8116262e-09 2.9237111e-08 4.4120974e-08 -6.7923206e-08 -389.34424 0 377500 -389.34424 -389.34424 6.7164401e-09 8.4805478e-09 1.8467774e-08 -6.7990016e-09 -389.34424 0 377579 -389.34424 -389.34424 1.9505047e-09 -3.9425263e-09 3.3280653e-09 6.465975e-09 -389.34424 0 Loop time of 0.830788 on 1 procs for 842 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 = -389.343969252 -389.344243772 -389.344243772 Force two-norm initial, final = 0.283353 1.18792e-11 Force max component initial, final = 0.242195 7.7935e-12 Final line search alpha, max atom move = 1 7.7935e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6897 | 0.6897 | 0.6897 | 0.0 | 83.02 Neigh | 0.017502 | 0.017502 | 0.017502 | 0.0 | 2.11 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 2.74 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.11 Other | | 0.0998 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 377579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377579 -389.34286 -389.34286 -40.449751 57.583197 -7.9210127 -171.01144 -389.34286 0 377600 -389.34297 -389.34297 -10.436015 -27.291215 -3.4380465 -0.57878325 -389.34297 0 377700 -389.34302 -389.34302 0.81359936 0.56504781 3.6781974 -1.8024472 -389.34302 0 377800 -389.34302 -389.34302 0.020382603 -0.19183963 0.36215845 -0.10917101 -389.34302 0 377900 -389.34302 -389.34302 0.055601492 0.050180693 0.057114173 0.05950961 -389.34302 0 378000 -389.34302 -389.34302 0.0011147115 0.0020612609 8.2537591e-05 0.0012003362 -389.34302 0 378100 -389.34302 -389.34302 2.3400558e-06 1.6634325e-06 -8.0157352e-06 1.337247e-05 -389.34302 0 378200 -389.34302 -389.34302 -3.326384e-08 -3.8848023e-07 2.2013398e-07 6.8554736e-08 -389.34302 0 378300 -389.34302 -389.34302 -8.8918861e-09 -5.362412e-09 3.629392e-08 -5.7607167e-08 -389.34302 0 378400 -389.34302 -389.34302 3.8043988e-09 -4.1751892e-09 1.6329592e-08 -7.4120656e-10 -389.34302 0 378427 -389.34302 -389.34302 3.0130559e-09 4.1314401e-10 3.4971982e-09 5.1288255e-09 -389.34302 0 Loop time of 0.724033 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342858192 -389.343017793 -389.343017793 Force two-norm initial, final = 0.219009 7.91593e-12 Force max component initial, final = 0.206056 6.18095e-12 Final line search alpha, max atom move = 1 6.18095e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58884 | 0.58884 | 0.58884 | 0.0 | 81.33 Neigh | 0.038182 | 0.038182 | 0.038182 | 0.0 | 5.27 Comm | 0.024062 | 0.024062 | 0.024062 | 0.0 | 3.32 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.12 Other | | 0.07189 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378427 -389.32084 -389.32084 -27.238394 7.2663172 -33.021151 -55.960348 -389.32084 0 378500 -389.32109 -389.32109 0.37615634 0.34412082 0.56167179 0.2226764 -389.32109 0 378600 -389.32109 -389.32109 0.00077386824 -0.021655949 0.054350714 -0.03037316 -389.32109 0 378700 -389.32109 -389.32109 -0.004564722 0.0023484134 -0.0037782346 -0.012264345 -389.32109 0 378800 -389.32109 -389.32109 -2.018281e-07 9.2845143e-07 1.1184849e-06 -2.6524206e-06 -389.32109 0 378900 -389.32109 -389.32109 2.1435635e-08 -2.2451072e-08 3.6066649e-08 5.0691328e-08 -389.32109 0 379000 -389.32109 -389.32109 -2.4632579e-08 -1.8439327e-08 -3.3538404e-08 -2.1920004e-08 -389.32109 0 379046 -389.32109 -389.32109 8.7766383e-10 1.0391318e-09 9.1968915e-10 6.7417052e-10 -389.32109 0 Loop time of 0.522168 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 = -389.320835621 -389.321091437 -389.321091437 Force two-norm initial, final = 0.102263 2.6003e-12 Force max component initial, final = 0.0674241 1.25192e-12 Final line search alpha, max atom move = 1 1.25192e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44379 | 0.44379 | 0.44379 | 0.0 | 84.99 Neigh | 0.0053999 | 0.0053999 | 0.0053999 | 0.0 | 1.03 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.18 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.13 Other | | 0.05558 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 379046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379046 -389.2772 -389.2772 -8.999499 -46.948624 -50.834855 70.784982 -389.2772 0 379100 -389.27799 -389.27799 -0.11120446 -0.10184631 -0.3941706 0.16240353 -389.27799 0 379200 -389.27799 -389.27799 -0.0089460841 -0.015602092 -0.015159886 0.0039237256 -389.27799 0 379300 -389.27799 -389.27799 -0.00031972789 -0.0052293517 0.0029138298 0.0013563382 -389.27799 0 379335 -389.27799 -389.27799 0.00024984756 0.00025183042 0.0001796835 0.00031802877 -389.27799 0 Loop time of 0.231237 on 1 procs for 289 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 = -389.277196898 -389.277992073 -389.277992073 Force two-norm initial, final = 0.164859 5.8449e-07 Force max component initial, final = 0.085283 3.83128e-07 Final line search alpha, max atom move = 1 3.83128e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.193 | 0.193 | 0.193 | 0.0 | 83.47 Neigh | 0.0070763 | 0.0070763 | 0.0070763 | 0.0 | 3.06 Comm | 0.0076234 | 0.0076234 | 0.0076234 | 0.0 | 3.30 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.14 Other | | 0.02316 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 379335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379335 -389.21387 -389.21387 0.43444707 -99.979714 -67.376159 168.65921 -389.21387 0 379400 -389.21535 -389.21535 0.22033038 0.26381723 -0.83372023 1.2308942 -389.21535 0 379500 -389.21535 -389.21535 -0.24121258 -0.46490325 0.054539786 -0.31327428 -389.21535 0 379600 -389.21535 -389.21535 -0.059217186 -0.021794336 -0.07705282 -0.078804401 -389.21535 0 379700 -389.21535 -389.21535 0.00051380173 0.015114088 -0.0091915007 -0.0043811822 -389.21535 0 379800 -389.21535 -389.21535 -1.2501221e-05 1.7820745e-05 1.5503849e-05 -7.0828256e-05 -389.21535 0 379820 -389.21535 -389.21535 7.3813874e-05 4.3358827e-06 6.2565478e-05 0.00015454026 -389.21535 0 Loop time of 0.42104 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213867298 -389.21535402 -389.21535402 Force two-norm initial, final = 0.292641 2.07171e-07 Force max component initial, final = 0.203201 1.86154e-07 Final line search alpha, max atom move = 1 1.86154e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3511 | 0.3511 | 0.3511 | 0.0 | 83.39 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 2.84 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 3.21 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.12 Other | | 0.04381 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 379820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379820 -389.1351 -389.1351 5.0496722 -148.09183 -79.551692 242.79254 -389.1351 0 379900 -389.13733 -389.13733 -2.3492053 -7.6147657 -1.3621873 1.9293371 -389.13733 0 380000 -389.13733 -389.13733 0.12430033 -0.15401449 -0.032784629 0.55970012 -389.13733 0 380100 -389.13733 -389.13733 0.0023403264 0.0065430366 0.0048498148 -0.0043718723 -389.13733 0 380200 -389.13733 -389.13733 0.00011664284 0.001341802 -0.0010212619 2.9388448e-05 -389.13733 0 380300 -389.13733 -389.13733 3.3712713e-06 1.0585467e-05 1.0199489e-05 -1.0671142e-05 -389.13733 0 380371 -389.13733 -389.13733 -1.4848007e-07 -1.5917259e-07 -3.3124151e-07 4.4973906e-08 -389.13733 0 Loop time of 0.454443 on 1 procs for 551 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 = -389.135102626 -389.137329405 -389.137329405 Force two-norm initial, final = 0.400694 4.4691e-10 Force max component initial, final = 0.292517 3.99098e-10 Final line search alpha, max atom move = 1 3.99098e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 84.14 Neigh | 0.0085256 | 0.0085256 | 0.0085256 | 0.0 | 1.88 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 3.28 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.048 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 380371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380371 -389.0472 -389.0472 39.542823 -138.01366 -68.750353 325.39249 -389.0472 0 380400 -389.05029 -389.05029 -6.7648851 -4.3497252 -28.513741 12.568811 -389.05029 0 380500 -389.05036 -389.05036 -0.043038065 0.018321308 -0.052362176 -0.095073327 -389.05036 0 380600 -389.05036 -389.05036 0.045937865 0.022886493 0.076184591 0.038742511 -389.05036 0 380700 -389.05036 -389.05036 0.0039638257 0.0035998806 0.0042594122 0.0040321841 -389.05036 0 380800 -389.05036 -389.05036 -1.367124e-06 -1.3536266e-06 -1.3413625e-06 -1.406383e-06 -389.05036 0 380900 -389.05036 -389.05036 3.7168119e-08 5.4675046e-08 -1.3534652e-09 5.8182775e-08 -389.05036 0 381000 -389.05036 -389.05036 -4.230781e-09 -9.4849835e-09 -4.3794088e-09 1.1720493e-09 -389.05036 0 381100 -389.05036 -389.05036 -1.3417425e-09 -1.3543679e-09 6.1643892e-10 -3.2872985e-09 -389.05036 0 381139 -389.05036 -389.05036 -1.2130619e-09 -2.2554149e-09 -2.1159445e-09 7.3217378e-10 -389.05036 0 Loop time of 0.628631 on 1 procs for 768 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 = -389.04719753 -389.050355956 -389.050355956 Force two-norm initial, final = 0.483293 3.94172e-12 Force max component initial, final = 0.392039 2.71822e-12 Final line search alpha, max atom move = 1 2.71822e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52721 | 0.52721 | 0.52721 | 0.0 | 83.87 Neigh | 0.016075 | 0.016075 | 0.016075 | 0.0 | 2.56 Comm | 0.020174 | 0.020174 | 0.020174 | 0.0 | 3.21 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.13 Other | | 0.06418 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 381139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381139 -388.96021 -388.96021 134.78975 -24.112906 -29.225602 457.70776 -388.96021 0 381200 -388.9647 -388.9647 -0.080680705 -9.2822894 8.9390512 0.10119608 -388.9647 0 381300 -388.96479 -388.96479 2.0779326 4.6710276 5.6671847 -4.1044144 -388.96479 0 381400 -388.96479 -388.96479 1.4963796 1.4258942 1.170429 1.8928157 -388.96479 0 381500 -388.96479 -388.96479 0.0042305599 0.013170696 0.090543416 -0.091022432 -388.96479 0 381600 -388.96479 -388.96479 0.0090848436 0.0589852 -0.030556776 -0.0011738932 -388.96479 0 381700 -388.96479 -388.96479 0.0024564407 0.0098068856 0.001102974 -0.0035405375 -388.96479 0 381800 -388.96479 -388.96479 0.0038394886 0.0018921911 0.0049173422 0.0047089324 -388.96479 0 381900 -388.96479 -388.96479 3.2598312e-06 -7.872804e-06 1.3717958e-05 3.9343401e-06 -388.96479 0 382000 -388.96479 -388.96479 -4.4250365e-09 -9.8904406e-10 1.7471591e-08 -2.9757656e-08 -388.96479 0 382052 -388.96479 -388.96479 1.3033377e-09 2.1446816e-09 -2.1496026e-09 3.9149341e-09 -388.96479 0 Loop time of 0.902152 on 1 procs for 913 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96020539 -388.964794633 -388.964794633 Force two-norm initial, final = 0.603393 7.10593e-12 Force max component initial, final = 0.551503 4.71631e-12 Final line search alpha, max atom move = 1 4.71631e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72982 | 0.72982 | 0.72982 | 0.0 | 80.90 Neigh | 0.047707 | 0.047707 | 0.047707 | 0.0 | 5.29 Comm | 0.034028 | 0.034028 | 0.034028 | 0.0 | 3.77 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.08952 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 382052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382052 -388.88483 -388.88483 204.76945 125.85013 -23.247472 511.70568 -388.88483 0 382100 -388.88941 -388.88941 -7.6623417 -4.3470251 -7.504125 -11.135875 -388.88941 0 382200 -388.88955 -388.88955 -2.1208791 -1.638906 -5.5389756 0.81524433 -388.88955 0 382300 -388.88956 -388.88956 0.85732434 1.741331 1.1140258 -0.28338375 -388.88956 0 382400 -388.88956 -388.88956 -0.44172573 -0.38282979 -0.42598393 -0.51636345 -388.88956 0 382500 -388.88956 -388.88956 -0.055713257 -0.058984691 -0.06565385 -0.042501229 -388.88956 0 382600 -388.88956 -388.88956 -0.0050722454 -0.0068548897 -0.0046376971 -0.0037241495 -388.88956 0 382700 -388.88956 -388.88956 -2.2155132e-05 -2.1335502e-05 -2.166287e-05 -2.3467026e-05 -388.88956 0 382800 -388.88956 -388.88956 -1.2709631e-06 -1.0978462e-06 -9.6894443e-07 -1.7460988e-06 -388.88956 0 382817 -388.88956 -388.88956 -1.0860182e-09 3.1877223e-08 2.8320449e-08 -6.3455727e-08 -388.88956 0 Loop time of 0.701217 on 1 procs for 765 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 = -388.884834241 -388.889560878 -388.889560878 Force two-norm initial, final = 0.674863 8.56502e-10 Force max component initial, final = 0.61674 1.75046e-10 Final line search alpha, max atom move = 1 1.75046e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53535 | 0.53535 | 0.53535 | 0.0 | 76.35 Neigh | 0.076147 | 0.076147 | 0.076147 | 0.0 | 10.86 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 3.30 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.06559 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 382817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382817 -388.82383 -388.82383 238.25359 254.31622 -42.332586 502.77714 -388.82383 0 382900 -388.828 -388.828 -8.1216735 7.1576012 -15.99072 -15.531902 -388.828 0 383000 -388.8281 -388.8281 -4.6219466 -6.2526899 -2.797367 -4.8157828 -388.8281 0 383100 -388.82811 -388.82811 -0.43945276 -1.246164 -1.0526599 0.98046554 -388.82811 0 383200 -388.82811 -388.82811 0.18058713 -0.71772236 0.34811155 0.91137219 -388.82811 0 383300 -388.82811 -388.82811 -0.0013547655 0.0043858063 -0.0081504113 -0.00029969143 -388.82811 0 383400 -388.82811 -388.82811 -0.00064172302 -0.0039235406 -0.0061106357 0.0081090072 -388.82811 0 383500 -388.82811 -388.82811 0.00021802241 -0.00062917628 0.00024029819 0.0010429453 -388.82811 0 383600 -388.82811 -388.82811 -1.4390202e-06 -1.4804832e-06 -1.4674822e-06 -1.3690953e-06 -388.82811 0 383700 -388.82811 -388.82811 3.575882e-09 4.6189111e-09 2.943381e-09 3.1653538e-09 -388.82811 0 383770 -388.82811 -388.82811 2.3990053e-09 1.0994176e-09 2.1813601e-09 3.9162381e-09 -388.82811 0 Loop time of 0.879016 on 1 procs for 953 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823833268 -388.828106687 -388.828106687 Force two-norm initial, final = 0.709153 7.61831e-12 Force max component initial, final = 0.606241 4.72181e-12 Final line search alpha, max atom move = 1 4.72181e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69495 | 0.69495 | 0.69495 | 0.0 | 79.06 Neigh | 0.065377 | 0.065377 | 0.065377 | 0.0 | 7.44 Comm | 0.030183 | 0.030183 | 0.030183 | 0.0 | 3.43 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.13 Other | | 0.08719 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 383770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383770 -388.77651 -388.77651 181.49526 222.62532 -73.222675 395.08314 -388.77651 0 383800 -388.77884 -388.77884 1.731164 19.446559 2.5002737 -16.753341 -388.77884 0 383900 -388.77924 -388.77924 -0.9358821 -4.2894953 -0.30320144 1.7850505 -388.77924 0 384000 -388.77925 -388.77925 -0.064448165 -0.055172454 -0.1790095 0.040837461 -388.77925 0 384100 -388.77925 -388.77925 0.10826556 0.15855007 0.0154432 0.15080342 -388.77925 0 384200 -388.77925 -388.77925 0.041155364 -0.0052337222 0.059532374 0.069167439 -388.77925 0 384300 -388.77925 -388.77925 1.6334207e-05 0.00013423578 -0.00030992256 0.0002246894 -388.77925 0 384400 -388.77925 -388.77925 1.7279161e-07 -2.3202196e-06 5.2798023e-07 2.3106142e-06 -388.77925 0 384500 -388.77925 -388.77925 5.1371869e-09 -2.364063e-08 -2.2968137e-08 6.2020328e-08 -388.77925 0 384590 -388.77925 -388.77925 1.5783831e-10 1.1639156e-09 -5.1477252e-10 -1.7562814e-10 -388.77925 0 Loop time of 0.709894 on 1 procs for 820 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 = -388.776509911 -388.779249509 -388.779249509 Force two-norm initial, final = 0.57284 5.24296e-12 Force max component initial, final = 0.476634 1.40449e-12 Final line search alpha, max atom move = 1 1.40449e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56778 | 0.56778 | 0.56778 | 0.0 | 79.98 Neigh | 0.047344 | 0.047344 | 0.047344 | 0.0 | 6.67 Comm | 0.023954 | 0.023954 | 0.023954 | 0.0 | 3.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.12 Other | | 0.0698 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 384590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384590 -388.73936 -388.73936 96.76436 100.34791 -95.34809 285.29326 -388.73936 0 384600 -388.74029 -388.74029 12.43975 13.45574 11.311662 12.551847 -388.74029 0 384700 -388.74081 -388.74081 -1.8757564 0.69789377 -1.2007981 -5.124365 -388.74081 0 384800 -388.74082 -388.74082 -2.0864224 -2.3942506 -4.8622975 0.997281 -388.74082 0 384900 -388.74082 -388.74082 -0.76793909 -1.116527 -0.68425565 -0.50303458 -388.74082 0 385000 -388.74082 -388.74082 0.0023947352 -0.022900803 -0.0049407468 0.035025756 -388.74082 0 385100 -388.74082 -388.74082 0.07872245 0.090830974 0.1181202 0.027216176 -388.74082 0 385147 -388.74082 -388.74082 -0.0011520161 0.00092562524 0.00034606949 -0.0047277432 -388.74082 0 Loop time of 0.514036 on 1 procs for 557 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 = -388.739358792 -388.740821597 -388.740821597 Force two-norm initial, final = 0.393948 7.14004e-06 Force max component initial, final = 0.344336 5.70522e-06 Final line search alpha, max atom move = 1 5.70522e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40305 | 0.40305 | 0.40305 | 0.0 | 78.41 Neigh | 0.042427 | 0.042427 | 0.042427 | 0.0 | 8.25 Comm | 0.017712 | 0.017712 | 0.017712 | 0.0 | 3.45 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.12 Other | | 0.05012 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 385147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385147 -388.71388 -388.71388 44.537309 2.6275575 -81.406614 212.39098 -388.71388 0 385200 -388.71461 -388.71461 0.3347428 -3.88215 3.4825088 1.4038695 -388.71461 0 385300 -388.71466 -388.71466 2.20741 3.3922628 3.2807916 -0.050824264 -388.71466 0 385400 -388.71467 -388.71467 0.74788547 1.183695 0.71443558 0.34552585 -388.71467 0 385500 -388.71467 -388.71467 0.00073228842 0.027063692 -0.13705572 0.11218889 -388.71467 0 385600 -388.71467 -388.71467 0.0015184782 -8.6752392e-05 0.002396741 0.0022454459 -388.71467 0 385700 -388.71467 -388.71467 1.4083164e-06 1.3217077e-05 -5.599542e-06 -3.3925859e-06 -388.71467 0 385800 -388.71467 -388.71467 1.724764e-06 1.9178279e-06 1.6337877e-06 1.6226763e-06 -388.71467 0 385900 -388.71467 -388.71467 -1.5854074e-09 -1.2002058e-09 -1.8795325e-09 -1.6764838e-09 -388.71467 0 385919 -388.71467 -388.71467 4.7339818e-10 -8.7328267e-10 1.2084927e-10 2.1726279e-09 -388.71467 0 Loop time of 0.666637 on 1 procs for 772 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 = -388.713878988 -388.714670087 -388.714670087 Force two-norm initial, final = 0.280908 5.60369e-12 Force max component initial, final = 0.256431 2.62265e-12 Final line search alpha, max atom move = 1 2.62265e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54701 | 0.54701 | 0.54701 | 0.0 | 82.06 Neigh | 0.030201 | 0.030201 | 0.030201 | 0.0 | 4.53 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 3.26 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.06675 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 385919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385919 -388.70523 -388.70523 54.703341 27.42299 -35.995996 172.68303 -388.70523 0 386000 -388.70567 -388.70567 16.327416 1.0940345 36.592524 11.295689 -388.70567 0 386100 -388.70567 -388.70567 -0.013364051 -0.012197487 0.0012094318 -0.029104097 -388.70567 0 386200 -388.70567 -388.70567 0.0073912909 0.0081223347 0.010103501 0.0039480371 -388.70567 0 386300 -388.70567 -388.70567 -3.8895349e-05 -3.9242337e-05 -4.2923881e-05 -3.451983e-05 -388.70567 0 386400 -388.70567 -388.70567 -3.6092e-08 -6.8766837e-08 2.1370187e-07 -2.5321103e-07 -388.70567 0 386500 -388.70567 -388.70567 -1.1118996e-09 -2.9900415e-09 -1.0893719e-10 -2.3672004e-10 -388.70567 0 386511 -388.70567 -388.70567 3.8744178e-10 -1.3431539e-09 3.3218322e-09 -8.1635287e-10 -388.70567 0 Loop time of 0.522784 on 1 procs for 592 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 = -388.705233398 -388.705673718 -388.705673718 Force two-norm initial, final = 0.218698 5.12505e-12 Force max component initial, final = 0.20854 4.01302e-12 Final line search alpha, max atom move = 1 4.01302e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42734 | 0.42734 | 0.42734 | 0.0 | 81.74 Neigh | 0.019656 | 0.019656 | 0.019656 | 0.0 | 3.76 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 3.32 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.05768 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 386511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386511 -388.71557 -388.71557 44.513574 54.018023 10.891449 68.631251 -388.71557 0 386600 -388.7156 -388.7156 -0.39907979 0.36593189 -0.32433748 -1.2388338 -388.7156 0 386700 -388.7156 -388.7156 -0.15589004 -0.1622511 -0.17702866 -0.12839036 -388.7156 0 386800 -388.7156 -388.7156 -0.31506122 -0.25088029 -0.22989181 -0.46441156 -388.7156 0 386900 -388.7156 -388.7156 -0.0013718704 0.0017345661 -0.018471915 0.012621738 -388.7156 0 387000 -388.7156 -388.7156 3.1505241e-06 3.3325795e-06 -3.8027789e-06 9.9217717e-06 -388.7156 0 387100 -388.7156 -388.7156 -2.0763375e-07 -9.3565578e-08 -3.5134736e-07 -1.7798831e-07 -388.7156 0 387120 -388.7156 -388.7156 -5.1223651e-09 3.0450709e-08 -1.0140442e-09 -4.480376e-08 -388.7156 0 Loop time of 0.537329 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.715569523 -388.715599929 -388.715599929 Force two-norm initial, final = 0.107066 6.90083e-11 Force max component initial, final = 0.0829005 5.4119e-11 Final line search alpha, max atom move = 1 5.4119e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45515 | 0.45515 | 0.45515 | 0.0 | 84.71 Neigh | 0.004971 | 0.004971 | 0.004971 | 0.0 | 0.93 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 3.40 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.13 Other | | 0.05812 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 387120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387120 -388.74113 -388.74113 33.973856 50.709021 52.564944 -1.3523954 -388.74113 0 387200 -388.74127 -388.74127 -0.34850328 0.24805189 -0.97828301 -0.31527872 -388.74127 0 387300 -388.74127 -388.74127 -0.033136999 -0.029928911 -0.062057301 -0.0074247852 -388.74127 0 387400 -388.74127 -388.74127 -0.048712691 -0.03773044 -0.16026009 0.051852459 -388.74127 0 387500 -388.74127 -388.74127 -0.008272493 0.016374482 -0.022326333 -0.018865628 -388.74127 0 387600 -388.74127 -388.74127 -1.2021219e-05 -9.5016847e-06 -2.076197e-06 -2.4485777e-05 -388.74127 0 387700 -388.74127 -388.74127 -6.2909671e-07 -5.7178023e-07 -1.1898702e-06 -1.2563967e-07 -388.74127 0 387800 -388.74127 -388.74127 1.7962626e-08 1.7110696e-08 2.4492435e-08 1.2284749e-08 -388.74127 0 387843 -388.74127 -388.74127 -2.6844295e-08 -2.8655998e-08 -3.0898623e-08 -2.0978263e-08 -388.74127 0 Loop time of 0.610414 on 1 procs for 723 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 = -388.741125335 -388.741268133 -388.741268133 Force two-norm initial, final = 0.097717 5.77994e-11 Force max component initial, final = 0.0634985 3.73241e-11 Final line search alpha, max atom move = 1 3.73241e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51231 | 0.51231 | 0.51231 | 0.0 | 83.93 Neigh | 0.012656 | 0.012656 | 0.012656 | 0.0 | 2.07 Comm | 0.020706 | 0.020706 | 0.020706 | 0.0 | 3.39 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.13 Other | | 0.06382 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 387843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387843 -388.77566 -388.77566 -16.670901 -45.485633 75.704516 -80.231586 -388.77566 0 387900 -388.77611 -388.77611 12.737135 17.848933 22.282062 -1.9195913 -388.77611 0 388000 -388.77613 -388.77613 -2.3771437 -6.4423002 -3.6360145 2.9468835 -388.77613 0 388100 -388.77613 -388.77613 -1.1565976 -0.50202778 -0.28113058 -2.6866345 -388.77613 0 388200 -388.77613 -388.77613 -0.057690455 0.043264679 -0.3727546 0.15641856 -388.77613 0 388300 -388.77613 -388.77613 -0.0013609972 -0.049471211 0.028159172 0.017229048 -388.77613 0 388400 -388.77613 -388.77613 -3.9844988e-06 0.00020608869 -0.00019021081 -2.7831375e-05 -388.77613 0 388500 -388.77613 -388.77613 -3.555526e-07 -1.231235e-07 -3.5074074e-08 -9.0846023e-07 -388.77613 0 388600 -388.77613 -388.77613 6.8101669e-09 2.6865028e-08 4.9248765e-08 -5.5683292e-08 -388.77613 0 388630 -388.77613 -388.77613 1.8199268e-08 3.087355e-08 1.1261607e-08 1.2462646e-08 -388.77613 0 Loop time of 0.710069 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.775658446 -388.776132322 -388.776132322 Force two-norm initial, final = 0.160029 4.26817e-11 Force max component initial, final = 0.0969197 3.72949e-11 Final line search alpha, max atom move = 1 3.72949e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56199 | 0.56199 | 0.56199 | 0.0 | 79.15 Neigh | 0.05089 | 0.05089 | 0.05089 | 0.0 | 7.17 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 3.59 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.07069 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 388630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388630 -388.81484 -388.81484 -112.96275 -181.74971 68.615656 -225.75418 -388.81484 0 388700 -388.81622 -388.81622 -0.27366955 -0.95138442 -0.27927249 0.40964827 -388.81622 0 388800 -388.81623 -388.81623 -0.5732717 -0.81588607 0.4613672 -1.3652962 -388.81623 0 388900 -388.81623 -388.81623 -2.306582 -3.4136166 -1.9368684 -1.5692611 -388.81623 0 389000 -388.81623 -388.81623 -0.095853839 -0.076539139 -0.2146167 0.0035943239 -388.81623 0 389100 -388.81623 -388.81623 0.012653489 0.031185064 0.018412123 -0.01163672 -388.81623 0 389200 -388.81623 -388.81623 0.011803459 0.0012099647 0.016962705 0.017237707 -388.81623 0 389300 -388.81623 -388.81623 4.9391279e-05 3.2590784e-05 -3.3931293e-05 0.00014951435 -388.81623 0 389400 -388.81623 -388.81623 1.4240429e-06 5.0276866e-06 -2.6352658e-06 1.8797077e-06 -388.81623 0 389500 -388.81623 -388.81623 -7.6949757e-08 -1.3927923e-07 -1.055837e-07 1.4013666e-08 -388.81623 0 389600 -388.81623 -388.81623 9.2548681e-10 1.2188449e-08 3.3137998e-09 -1.2725788e-08 -388.81623 0 389672 -388.81623 -388.81623 9.96763e-10 1.703107e-09 5.4161232e-10 7.4556971e-10 -388.81623 0 Loop time of 0.895584 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 = -388.814841921 -388.816234588 -388.816234588 Force two-norm initial, final = 0.375006 3.51654e-12 Force max component initial, final = 0.272686 2.05705e-12 Final line search alpha, max atom move = 1 2.05705e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73939 | 0.73939 | 0.73939 | 0.0 | 82.56 Neigh | 0.031682 | 0.031682 | 0.031682 | 0.0 | 3.54 Comm | 0.031011 | 0.031011 | 0.031011 | 0.0 | 3.46 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.13 Other | | 0.09209 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 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 : 389672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389672 -388.8609 -388.8609 -204.00233 -248.24045 39.845723 -403.61227 -388.8609 0 389700 -388.86375 -388.86375 -36.835186 -29.857817 -18.673285 -61.974454 -388.86375 0 389800 -388.86408 -388.86408 -1.9065588 2.4941376 -11.268496 3.0546826 -388.86408 0 389900 -388.86409 -388.86409 1.9917594 3.0389559 1.4181309 1.5181913 -388.86409 0 390000 -388.86409 -388.86409 0.0062359178 0.069117544 0.017637707 -0.068047498 -388.86409 0 390100 -388.86409 -388.86409 0.003817411 -0.0075500796 0.044034846 -0.025032533 -388.86409 0 390200 -388.86409 -388.86409 8.9239988e-05 7.3121328e-05 0.00021907438 -2.4475747e-05 -388.86409 0 390300 -388.86409 -388.86409 -6.796128e-06 -7.8733926e-06 -3.9619622e-06 -8.5530292e-06 -388.86409 0 390400 -388.86409 -388.86409 7.2833109e-07 5.2686338e-07 1.0517449e-06 6.0638503e-07 -388.86409 0 390500 -388.86409 -388.86409 -1.1116235e-09 -4.943377e-10 -2.6562676e-09 -1.8426514e-10 -388.86409 0 390513 -388.86409 -388.86409 -1.5935176e-09 1.4240315e-09 -6.458812e-10 -5.5587031e-09 -388.86409 0 Loop time of 0.755415 on 1 procs for 841 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 = -388.860903777 -388.864089781 -388.864089781 Force two-norm initial, final = 0.592519 7.67558e-12 Force max component initial, final = 0.48739 6.71275e-12 Final line search alpha, max atom move = 1 6.71275e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60616 | 0.60616 | 0.60616 | 0.0 | 80.24 Neigh | 0.044698 | 0.044698 | 0.044698 | 0.0 | 5.92 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 3.52 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.12 Other | | 0.07683 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 390513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390513 -388.9207 -388.9207 -250.10369 -221.18941 11.914735 -541.0364 -388.9207 0 390600 -388.92559 -388.92559 2.3443766 -3.6676691 9.5033433 1.1974556 -388.92559 0 390700 -388.92562 -388.92562 5.9050496 7.0901357 5.1672841 5.457729 -388.92562 0 390800 -388.92564 -388.92564 0.6054511 1.3918395 1.0815501 -0.65703634 -388.92564 0 390900 -388.92564 -388.92564 0.0033945976 -0.0075698471 0.0090697731 0.0086838669 -388.92564 0 390970 -388.92564 -388.92564 0.00037801825 -0.00041199008 0.00069346777 0.00085257705 -388.92564 0 Loop time of 0.426891 on 1 procs for 457 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 = -388.92070222 -388.925642904 -388.925642904 Force two-norm initial, final = 0.728644 1.89495e-06 Force max component initial, final = 0.653036 1.02918e-06 Final line search alpha, max atom move = 1 1.02918e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32016 | 0.32016 | 0.32016 | 0.0 | 75.00 Neigh | 0.050598 | 0.050598 | 0.050598 | 0.0 | 11.85 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 3.66 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.03991 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 390970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390970 -388.99648 -388.99648 -241.44336 -123.58193 0.6248249 -601.37298 -388.99648 0 391000 -389.00173 -389.00173 101.98403 74.063942 210.19115 21.696998 -389.00173 0 391100 -389.00231 -389.00231 2.262947 3.3578035 1.5408123 1.8902254 -389.00231 0 391200 -389.00231 -389.00231 0.32261756 1.4586212 -0.43011839 -0.060650132 -389.00231 0 391300 -389.00231 -389.00231 -0.45657184 -1.4283743 0.23936382 -0.180705 -389.00231 0 391400 -389.00231 -389.00231 -0.0055424707 0.050815259 -0.13010414 0.062661467 -389.00231 0 391500 -389.00231 -389.00231 -1.7965e-06 1.7416425e-06 -1.0158886e-05 3.0277435e-06 -389.00231 0 391600 -389.00231 -389.00231 -2.7855228e-07 -4.8036079e-06 -7.3521101e-07 4.7031621e-06 -389.00231 0 391653 -389.00231 -389.00231 -7.2129431e-10 -3.2397116e-07 1.659309e-07 1.5587638e-07 -389.00231 0 Loop time of 0.595349 on 1 procs for 683 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996483953 -389.002311917 -389.002311917 Force two-norm initial, final = 0.769505 4.82798e-10 Force max component initial, final = 0.725468 3.90635e-10 Final line search alpha, max atom move = 1 3.90635e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48131 | 0.48131 | 0.48131 | 0.0 | 80.85 Neigh | 0.032518 | 0.032518 | 0.032518 | 0.0 | 5.46 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 3.52 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.12 Other | | 0.05968 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15487 ave 15487 max 15487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15487 Ave neighs/atom = 133.509 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 : 391653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391653 -389.08464 -389.08464 -205.83168 -24.744236 12.487019 -605.23782 -389.08464 0 391700 -389.09012 -389.09012 -12.343758 -55.019493 28.502969 -10.51475 -389.09012 0 391800 -389.09025 -389.09025 -1.1015844 -1.1069363 -2.7563391 0.55852229 -389.09025 0 391900 -389.09025 -389.09025 -1.3330949 -0.78875883 -1.816044 -1.3944818 -389.09025 0 392000 -389.09025 -389.09025 -0.17138239 -0.074412467 -0.26589379 -0.17384092 -389.09025 0 392100 -389.09025 -389.09025 0.12731756 0.12803018 0.14263343 0.11128907 -389.09025 0 392200 -389.09025 -389.09025 0.00081710748 -0.0043213506 -0.0014622251 0.0082348982 -389.09025 0 392300 -389.09025 -389.09025 4.5993106e-06 -1.1300432e-05 3.8989272e-05 -1.3890909e-05 -389.09025 0 392400 -389.09025 -389.09025 1.9075466e-07 -8.2105767e-07 -1.1732789e-06 2.5666006e-06 -389.09025 0 392500 -389.09025 -389.09025 5.4904343e-09 5.1611916e-09 6.0500421e-09 5.2600692e-09 -389.09025 0 392518 -389.09025 -389.09025 -6.0031966e-09 -1.1304134e-08 -7.9769277e-10 -5.9077628e-09 -389.09025 0 Loop time of 0.736587 on 1 procs for 865 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 = -389.084641348 -389.090250053 -389.090250053 Force two-norm initial, final = 0.763719 1.65994e-11 Force max component initial, final = 0.729774 1.36233e-11 Final line search alpha, max atom move = 1 1.36233e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61843 | 0.61843 | 0.61843 | 0.0 | 83.96 Neigh | 0.016535 | 0.016535 | 0.016535 | 0.0 | 2.24 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 3.26 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.12 Other | | 0.07653 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 35 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 : 392518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392518 -389.17486 -389.17486 -146.16698 59.554059 35.762485 -533.81748 -389.17486 0 392600 -389.17893 -389.17893 3.6067108 -2.6680556 3.2415355 10.246652 -389.17893 0 392700 -389.17895 -389.17895 0.077930221 0.38391817 0.55391785 -0.70404535 -389.17895 0 392800 -389.17895 -389.17895 0.07255225 0.59046472 0.27794592 -0.65075389 -389.17895 0 392900 -389.17895 -389.17895 -0.01012913 -0.037736708 -0.016936132 0.024285449 -389.17895 0 393000 -389.17895 -389.17895 -0.00019344137 -0.00099723087 0.0019103509 -0.0014934441 -389.17895 0 393100 -389.17895 -389.17895 -9.3291674e-07 -2.0500456e-05 4.2375669e-07 1.7277949e-05 -389.17895 0 393200 -389.17895 -389.17895 -6.3273066e-07 -5.0290709e-07 -9.4112334e-07 -4.5416155e-07 -389.17895 0 393300 -389.17895 -389.17895 3.5437271e-09 2.2743076e-07 -2.3302523e-07 1.6225654e-08 -389.17895 0 393400 -389.17895 -389.17895 3.9914543e-09 3.4653108e-09 9.7027716e-09 -1.1937195e-09 -389.17895 0 393500 -389.17895 -389.17895 2.4092722e-09 1.4045518e-08 4.6824704e-09 -1.1500172e-08 -389.17895 0 393532 -389.17895 -389.17895 -4.532793e-09 -5.7049818e-09 -5.6536088e-09 -2.2397883e-09 -389.17895 0 Loop time of 0.880133 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174858157 -389.178951374 -389.178951374 Force two-norm initial, final = 0.678297 1.0382e-11 Force max component initial, final = 0.643434 6.87323e-12 Final line search alpha, max atom move = 1 6.87323e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70987 | 0.70987 | 0.70987 | 0.0 | 80.65 Neigh | 0.049302 | 0.049302 | 0.049302 | 0.0 | 5.60 Comm | 0.029722 | 0.029722 | 0.029722 | 0.0 | 3.38 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.12 Other | | 0.08995 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 393532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393532 -389.25625 -389.25625 -148.41092 49.730799 15.02362 -509.98717 -389.25625 0 393600 -389.25957 -389.25957 1.3815929 2.7578154 -0.74856395 2.1355271 -389.25957 0 393700 -389.25961 -389.25961 0.061666739 -0.55785458 -0.016953438 0.75980824 -389.25961 0 393800 -389.25961 -389.25961 -1.2112766 -1.0314427 -1.1264481 -1.4759391 -389.25961 0 393900 -389.25961 -389.25961 -0.05033888 -0.76183395 -0.12209934 0.73291665 -389.25961 0 394000 -389.25961 -389.25961 -0.0013967188 0.011976745 -0.01304428 -0.0031226211 -389.25961 0 394100 -389.25961 -389.25961 -0.0001088119 -0.00013175507 -0.00012436728 -7.0313358e-05 -389.25961 0 394200 -389.25961 -389.25961 -9.8361368e-06 -9.7858496e-06 -1.0263181e-05 -9.4593797e-06 -389.25961 0 394300 -389.25961 -389.25961 -1.0796865e-06 -9.8614705e-07 -1.4180349e-06 -8.3487743e-07 -389.25961 0 394343 -389.25961 -389.25961 -7.2521483e-09 -1.0413132e-09 -7.0408363e-09 -1.3674295e-08 -389.25961 0 Loop time of 0.684725 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256246179 -389.259613516 -389.259613516 Force two-norm initial, final = 0.642093 2.37962e-11 Force max component initial, final = 0.614577 1.64851e-11 Final line search alpha, max atom move = 1 1.64851e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56339 | 0.56339 | 0.56339 | 0.0 | 82.28 Neigh | 0.027262 | 0.027262 | 0.027262 | 0.0 | 3.98 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 3.35 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.12 Other | | 0.07017 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 394343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394343 -389.32368 -389.32368 -158.14915 17.354783 -14.412536 -477.38971 -389.32368 0 394400 -389.32633 -389.32633 -5.165422 -7.2144605 -4.7596725 -3.5221331 -389.32633 0 394500 -389.32638 -389.32638 -0.056665164 0.3945829 0.11141728 -0.67599567 -389.32638 0 394600 -389.32638 -389.32638 0.010065051 -0.015956161 0.072479069 -0.026327756 -389.32638 0 394700 -389.32638 -389.32638 0.00034412462 0.0058488673 0.027534754 -0.032351247 -389.32638 0 394800 -389.32638 -389.32638 0.00012800303 -0.00051693489 0.0005392288 0.00036171517 -389.32638 0 394900 -389.32638 -389.32638 0.00036766895 0.00038059947 0.00035464819 0.0003677592 -389.32638 0 395000 -389.32638 -389.32638 5.1582175e-07 1.0852121e-06 4.4442136e-07 1.7831835e-08 -389.32638 0 395100 -389.32638 -389.32638 -4.2389059e-08 -2.847365e-08 -1.4220794e-07 4.3514411e-08 -389.32638 0 395200 -389.32638 -389.32638 -2.1759413e-08 -1.7282984e-08 -5.6368285e-09 -4.2358427e-08 -389.32638 0 395221 -389.32638 -389.32638 9.3959454e-10 1.3514929e-09 1.1799249e-10 1.3492982e-09 -389.32638 0 Loop time of 0.797542 on 1 procs for 878 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 = -389.32368435 -389.326379649 -389.326379649 Force two-norm initial, final = 0.594317 4.04936e-12 Force max component initial, final = 0.575176 1.62756e-12 Final line search alpha, max atom move = 1 1.62756e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66053 | 0.66053 | 0.66053 | 0.0 | 82.82 Neigh | 0.03239 | 0.03239 | 0.03239 | 0.0 | 4.06 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 3.18 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.12 Other | | 0.07811 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 395221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395221 -389.37374 -389.37374 -173.25731 -41.142762 -48.698124 -429.93104 -389.37374 0 395300 -389.37574 -389.37574 -22.322732 -17.408589 -29.826208 -19.7334 -389.37574 0 395400 -389.37576 -389.37576 3.5245014 -0.18270769 5.2303148 5.525897 -389.37576 0 395500 -389.37577 -389.37577 0.22630044 -1.3406083 1.1682765 0.85123315 -389.37577 0 395600 -389.37577 -389.37577 0.45304602 -0.41199338 2.0967713 -0.32563988 -389.37577 0 395700 -389.37577 -389.37577 0.015045886 0.0041835435 -0.001280324 0.042234439 -389.37577 0 395800 -389.37577 -389.37577 0.00033603599 0.0012321861 0.0013337286 -0.0015578067 -389.37577 0 395900 -389.37577 -389.37577 0.0022039493 0.0015851923 0.0023628523 0.0026638031 -389.37577 0 396000 -389.37577 -389.37577 -9.5661524e-10 1.0410341e-08 -2.6595652e-08 1.3315466e-08 -389.37577 0 396100 -389.37577 -389.37577 -1.4234744e-08 -3.1417077e-08 -2.721994e-08 1.5932785e-08 -389.37577 0 396102 -389.37577 -389.37577 3.2263811e-09 5.6714782e-09 3.4410072e-09 5.6665776e-10 -389.37577 0 Loop time of 0.995279 on 1 procs for 881 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 = -389.373742372 -389.375772488 -389.375772488 Force two-norm initial, final = 0.536585 1.01383e-11 Force max component initial, final = 0.517879 6.82869e-12 Final line search alpha, max atom move = 1 6.82869e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79518 | 0.79518 | 0.79518 | 0.0 | 79.90 Neigh | 0.061659 | 0.061659 | 0.061659 | 0.0 | 6.20 Comm | 0.027452 | 0.027452 | 0.027452 | 0.0 | 2.76 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.10 Other | | 0.1098 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 396102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396102 -389.40418 -389.40418 -167.31559 -89.601773 -75.750015 -336.59497 -389.40418 0 396200 -389.40526 -389.40526 6.9464426 5.1158609 0.9654862 14.757981 -389.40526 0 396300 -389.40529 -389.40529 0.8120061 -0.12830643 -0.32008959 2.8844143 -389.40529 0 396400 -389.40529 -389.40529 -0.32960766 -0.51069378 -0.5186459 0.040516701 -389.40529 0 396500 -389.40529 -389.40529 0.056316704 0.075001412 0.023219725 0.070728975 -389.40529 0 396600 -389.40529 -389.40529 -0.0046733286 -0.0048323221 -0.013006866 0.0038192022 -389.40529 0 396700 -389.40529 -389.40529 -2.5917172e-05 -0.00016189563 4.9200813e-05 3.49433e-05 -389.40529 0 396800 -389.40529 -389.40529 -6.2803512e-08 2.836556e-07 2.7314579e-08 -4.9938072e-07 -389.40529 0 396900 -389.40529 -389.40529 -1.0570418e-09 4.8833271e-10 1.097156e-08 -1.4631018e-08 -389.40529 0 396912 -389.40529 -389.40529 7.240362e-10 1.1117282e-09 -3.7587911e-10 1.4362596e-09 -389.40529 0 Loop time of 0.800387 on 1 procs for 810 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 = -389.404179406 -389.405288714 -389.405288714 Force two-norm initial, final = 0.436128 5.77899e-12 Force max component initial, final = 0.405346 1.72987e-12 Final line search alpha, max atom move = 1 1.72987e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60274 | 0.60274 | 0.60274 | 0.0 | 75.31 Neigh | 0.099603 | 0.099603 | 0.099603 | 0.0 | 12.44 Comm | 0.026794 | 0.026794 | 0.026794 | 0.0 | 3.35 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.11 Other | | 0.07025 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 396912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396912 -389.41248 -389.41248 -114.7495 -116.32083 -87.56577 -140.36191 -389.41248 0 397000 -389.41258 -389.41258 -0.6096358 -1.3161533 -1.4604171 0.947663 -389.41258 0 397100 -389.41259 -389.41259 1.3145741 1.22452 1.8300353 0.88916688 -389.41259 0 397200 -389.41259 -389.41259 0.19296261 -0.31329837 -0.12534119 1.0175274 -389.41259 0 397300 -389.41259 -389.41259 0.0095543839 0.10424563 0.019161202 -0.094743678 -389.41259 0 397302 -389.41259 -389.41259 0.027522896 0.040572762 0.0050226708 0.036973255 -389.41259 0 Loop time of 0.321629 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412478622 -389.412587466 -389.412587466 Force two-norm initial, final = 0.244085 7.95624e-05 Force max component initial, final = 0.168989 4.88427e-05 Final line search alpha, max atom move = 1 4.88427e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.268 | 0.268 | 0.268 | 0.0 | 83.33 Neigh | 0.0095825 | 0.0095825 | 0.0095825 | 0.0 | 2.98 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 3.26 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.12 Other | | 0.0331 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397302 -389.39575 -389.39575 -52.605405 -139.73214 -81.31728 63.233206 -389.39575 0 397400 -389.39597 -389.39597 0.55526431 1.0359749 0.97308927 -0.3432712 -389.39597 0 397500 -389.39597 -389.39597 -0.00050322037 -0.0024352353 0.006634804 -0.0057092298 -389.39597 0 397600 -389.39597 -389.39597 2.2651282e-06 -7.6607977e-05 -1.1156292e-05 9.4559653e-05 -389.39597 0 397700 -389.39597 -389.39597 2.7943563e-07 2.1941729e-07 3.4840388e-07 2.7048572e-07 -389.39597 0 397786 -389.39597 -389.39597 -4.4258156e-10 -2.1480496e-09 -9.1304717e-10 1.7333521e-09 -389.39597 0 Loop time of 0.389428 on 1 procs for 484 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 = -389.395748989 -389.395971731 -389.395971731 Force two-norm initial, final = 0.21597 9.52879e-12 Force max component initial, final = 0.168206 2.58605e-12 Final line search alpha, max atom move = 1 2.58605e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32919 | 0.32919 | 0.32919 | 0.0 | 84.53 Neigh | 0.0068741 | 0.0068741 | 0.0068741 | 0.0 | 1.77 Comm | 0.012513 | 0.012513 | 0.012513 | 0.0 | 3.21 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.13 Other | | 0.04027 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 397786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397786 -389.35689 -389.35689 26.915746 -100.28033 -50.957423 231.98499 -389.35689 0 397800 -389.35784 -389.35784 -30.898771 -43.539174 2.0049351 -51.162074 -389.35784 0 397900 -389.35792 -389.35792 -2.7897164 1.674341 -5.9775154 -4.0659747 -389.35792 0 398000 -389.35792 -389.35792 -2.5460868 -1.8842037 -4.0455272 -1.7085296 -389.35792 0 398100 -389.35793 -389.35793 0.58142812 1.6295937 0.13916198 -0.024471329 -389.35793 0 398200 -389.35793 -389.35793 0.16426604 0.26422649 0.11437827 0.11419336 -389.35793 0 398300 -389.35793 -389.35793 0.054767395 0.0028762878 0.21871036 -0.057284467 -389.35793 0 398400 -389.35793 -389.35793 0.023738576 0.027673427 0.0082469653 0.035295335 -389.35793 0 398500 -389.35793 -389.35793 -0.00058378722 -0.0132981 -0.061935502 0.073482241 -389.35793 0 398600 -389.35793 -389.35793 -9.8733932e-06 -9.7447191e-06 8.3866882e-05 -0.00010374234 -389.35793 0 398700 -389.35793 -389.35793 -2.3597605e-07 -2.3638372e-07 -3.2278275e-07 -1.4876169e-07 -389.35793 0 398706 -389.35793 -389.35793 -7.9830976e-08 -5.7669746e-08 -6.7780523e-08 -1.1404266e-07 -389.35793 0 Loop time of 0.803851 on 1 procs for 920 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 = -389.356887039 -389.357928577 -389.357928577 Force two-norm initial, final = 0.330116 1.78877e-10 Force max component initial, final = 0.27924 1.37237e-10 Final line search alpha, max atom move = 1 1.37237e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66281 | 0.66281 | 0.66281 | 0.0 | 82.45 Neigh | 0.022704 | 0.022704 | 0.022704 | 0.0 | 2.82 Comm | 0.02486 | 0.02486 | 0.02486 | 0.0 | 3.09 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.12 Other | | 0.09231 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 398706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398706 -389.30269 -389.30269 93.321146 -35.066245 -10.153409 325.18309 -389.30269 0 398800 -389.3046 -389.3046 -7.1115366 -8.2081336 -5.4595243 -7.6669521 -389.3046 0 398900 -389.3046 -389.3046 -1.3152542 -1.5164221 -1.6420669 -0.78727354 -389.3046 0 399000 -389.30461 -389.30461 -0.26840529 0.29046137 -0.49510702 -0.60057022 -389.30461 0 399100 -389.30461 -389.30461 0.053701941 -0.07556827 0.070748287 0.16592581 -389.30461 0 399200 -389.30461 -389.30461 0.0054771533 0.0066149642 0.0051950369 0.0046214589 -389.30461 0 399300 -389.30461 -389.30461 2.9964065e-05 2.2634805e-05 4.979349e-05 1.7463899e-05 -389.30461 0 399400 -389.30461 -389.30461 2.9138354e-08 -4.0048841e-07 2.3877611e-07 2.4912736e-07 -389.30461 0 399500 -389.30461 -389.30461 1.5320334e-09 4.2196047e-09 5.563306e-10 -1.7983519e-10 -389.30461 0 399542 -389.30461 -389.30461 6.7085206e-10 1.9047862e-09 3.9071723e-09 -3.7994023e-09 -389.30461 0 Loop time of 0.717625 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302685458 -389.3046053 -389.3046053 Force two-norm initial, final = 0.424128 7.35828e-12 Force max component initial, final = 0.391438 4.7041e-12 Final line search alpha, max atom move = 1 4.7041e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58969 | 0.58969 | 0.58969 | 0.0 | 82.17 Neigh | 0.030378 | 0.030378 | 0.030378 | 0.0 | 4.23 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 3.32 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.13 Other | | 0.07266 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 399542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399542 -389.25394 -389.25394 144.50993 26.380338 78.609569 328.53988 -389.25394 0 399600 -389.25521 -389.25521 13.846479 30.660671 10.031645 0.84712047 -389.25521 0 399700 -389.25523 -389.25523 0.30112772 -0.67784132 -0.048625273 1.6298498 -389.25523 0 399800 -389.25523 -389.25523 -0.039977151 0.74270687 -0.79206445 -0.070573871 -389.25523 0 399900 -389.25523 -389.25523 -0.11097006 0.69864332 -0.57195588 -0.45959761 -389.25523 0 400000 -389.25523 -389.25523 0.013249991 0.017784956 0.011418856 0.01054616 -389.25523 0 400100 -389.25523 -389.25523 0.00013865846 7.1961727e-05 0.00014451455 0.00019949911 -389.25523 0 400200 -389.25523 -389.25523 1.6014406e-07 3.299269e-07 1.0949629e-07 4.1009002e-08 -389.25523 0 400300 -389.25523 -389.25523 -7.9605203e-08 -6.4275436e-08 -9.0160883e-08 -8.437929e-08 -389.25523 0 400368 -389.25523 -389.25523 -2.6384039e-09 -2.1954734e-09 -4.4626527e-09 -1.2570857e-09 -389.25523 0 Loop time of 0.707115 on 1 procs for 826 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 = -389.253939044 -389.255234149 -389.255234149 Force two-norm initial, final = 0.424699 7.38384e-12 Force max component initial, final = 0.395527 5.37346e-12 Final line search alpha, max atom move = 1 5.37346e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58242 | 0.58242 | 0.58242 | 0.0 | 82.37 Neigh | 0.025374 | 0.025374 | 0.025374 | 0.0 | 3.59 Comm | 0.023068 | 0.023068 | 0.023068 | 0.0 | 3.26 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.13 Other | | 0.07521 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400368 -389.18345 -389.18345 76.324745 -48.998063 -40.481879 318.45418 -389.18345 0 400400 -389.18579 -389.18579 14.970563 5.9231503 44.96582 -5.9772819 -389.18579 0 400500 -389.18585 -389.18585 2.6315325 4.9670613 1.2310617 1.6964744 -389.18585 0 400600 -389.18585 -389.18585 0.41770366 1.0759037 -0.57672278 0.75393006 -389.18585 0 400700 -389.18585 -389.18585 0.48303738 0.18263022 0.65590495 0.61057698 -389.18585 0 400800 -389.18585 -389.18585 -0.0094794589 -0.00589106 -0.00887924 -0.013668077 -389.18585 0 400900 -389.18585 -389.18585 -0.00157938 -0.0024917657 -0.00067438944 -0.0015719849 -389.18585 0 400997 -389.18585 -389.18585 5.649841e-07 4.8944554e-07 6.2301378e-07 5.8249298e-07 -389.18585 0 Loop time of 0.790577 on 1 procs for 629 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 = -389.183452075 -389.18585249 -389.18585249 Force two-norm initial, final = 0.432382 1.97875e-09 Force max component initial, final = 0.383457 7.50324e-10 Final line search alpha, max atom move = 1 7.50324e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6177 | 0.6177 | 0.6177 | 0.0 | 78.13 Neigh | 0.059601 | 0.059601 | 0.059601 | 0.0 | 7.54 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 2.29 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.08 Other | | 0.09443 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400997 -389.11146 -389.11146 104.7696 13.530025 -58.057782 358.83656 -389.11146 0 401000 -389.11212 -389.11212 460.1117 340.8424 298.57821 740.9145 -389.11212 0 401100 -389.11421 -389.11421 -0.35370135 -0.66461207 -0.27831843 -0.11817356 -389.11421 0 401200 -389.11421 -389.11421 0.86301623 1.3152809 0.072491411 1.2012764 -389.11421 0 401300 -389.11421 -389.11421 0.67821152 0.78132111 0.82530187 0.42801157 -389.11421 0 401400 -389.11421 -389.11421 0.32035131 0.42100433 0.15393225 0.38611735 -389.11421 0 401500 -389.11421 -389.11421 0.021943248 0.029072264 0.019521096 0.017236384 -389.11421 0 401600 -389.11421 -389.11421 0.0008701913 0.00060981026 0.0014214252 0.00057933849 -389.11421 0 401630 -389.11421 -389.11421 0.00018297168 0.00016596163 0.00020015163 0.00018280178 -389.11421 0 Loop time of 0.629362 on 1 procs for 633 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 = -389.111463781 -389.114214392 -389.114214392 Force two-norm initial, final = 0.478044 4.737e-07 Force max component initial, final = 0.432129 2.41113e-07 Final line search alpha, max atom move = 1 2.41113e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50783 | 0.50783 | 0.50783 | 0.0 | 80.69 Neigh | 0.027341 | 0.027341 | 0.027341 | 0.0 | 4.34 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 3.02 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.12 Other | | 0.07429 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 401630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401630 -389.04473 -389.04473 149.12175 112.16193 -72.395565 407.5989 -389.04473 0 401700 -389.04752 -389.04752 -3.1766936 -1.8595105 1.689644 -9.3602143 -389.04752 0 401800 -389.04753 -389.04753 -0.39309033 -0.63382456 0.78033899 -1.3257854 -389.04753 0 401900 -389.04753 -389.04753 -0.45407986 0.93102667 -0.78362799 -1.5096382 -389.04753 0 402000 -389.04753 -389.04753 0.0068348926 -0.13951604 -0.011695318 0.17171603 -389.04753 0 402100 -389.04753 -389.04753 0.001773509 0.003179253 -0.0068491468 0.0089904208 -389.04753 0 402200 -389.04753 -389.04753 5.5557977e-06 1.5443441e-05 -2.4395527e-05 2.5619479e-05 -389.04753 0 402300 -389.04753 -389.04753 9.0493391e-08 -1.4619149e-07 1.6674389e-07 2.5092777e-07 -389.04753 0 402400 -389.04753 -389.04753 -8.0134083e-08 -1.0970668e-07 -6.0871447e-08 -6.9824118e-08 -389.04753 0 402500 -389.04753 -389.04753 1.8363894e-09 -3.3521306e-10 2.8396595e-09 3.0047218e-09 -389.04753 0 402535 -389.04753 -389.04753 3.6446629e-10 -1.8888141e-10 5.9649932e-10 6.8578095e-10 -389.04753 0 Loop time of 0.776153 on 1 procs for 905 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 = -389.044732749 -389.047530418 -389.047530418 Force two-norm initial, final = 0.547029 3.50377e-12 Force max component initial, final = 0.490935 8.62438e-13 Final line search alpha, max atom move = 1 8.62438e-13 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64406 | 0.64406 | 0.64406 | 0.0 | 82.98 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 3.33 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 3.25 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.12 Other | | 0.07988 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402535 -388.98814 -388.98814 161.46191 174.23275 -79.539053 389.69204 -388.98814 0 402600 -388.99021 -388.99021 -9.7463096 -3.2799276 -12.681079 -13.277922 -388.99021 0 402700 -388.99023 -388.99023 -1.4045703 -1.0513593 -1.9935454 -1.1688064 -388.99023 0 402800 -388.99023 -388.99023 -4.9374939 -4.4279817 -6.1441383 -4.2403619 -388.99023 0 402900 -388.99024 -388.99024 0.33937543 1.4844632 3.8199152 -4.2862521 -388.99024 0 403000 -388.99025 -388.99025 0.9527766 1.1980079 0.44985075 1.2104711 -388.99025 0 403100 -388.99025 -388.99025 0.46569753 0.37891003 0.41109039 0.60709218 -388.99025 0 403200 -388.99025 -388.99025 0.17169493 0.068222278 0.29675374 0.15010878 -388.99025 0 403300 -388.99025 -388.99025 0.010013086 0.006448865 0.008850873 0.01473952 -388.99025 0 403400 -388.99025 -388.99025 5.8903565e-06 -5.8685355e-06 1.5725629e-05 7.8139764e-06 -388.99025 0 403500 -388.99025 -388.99025 -6.816208e-10 5.5824851e-08 7.6243452e-08 -1.3411317e-07 -388.99025 0 403600 -388.99025 -388.99025 1.2837234e-09 2.6228265e-09 4.9432995e-09 -3.7149558e-09 -388.99025 0 403700 -388.99025 -388.99025 -3.284655e-10 -3.5357658e-10 -4.2445254e-10 -2.0736738e-10 -388.99025 0 403701 -388.99025 -388.99025 9.321239e-10 8.939759e-10 7.1420074e-10 1.1881951e-09 -388.99025 0 Loop time of 0.977208 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988138844 -388.990247064 -388.990247064 Force two-norm initial, final = 0.542353 2.22477e-12 Force max component initial, final = 0.469491 1.43135e-12 Final line search alpha, max atom move = 1 1.43135e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8174 | 0.8174 | 0.8174 | 0.0 | 83.65 Neigh | 0.026106 | 0.026106 | 0.026106 | 0.0 | 2.67 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 3.24 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.12 Other | | 0.1006 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 403701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403701 -388.94249 -388.94249 123.42361 126.94547 -75.71599 319.04134 -388.94249 0 403800 -388.94367 -388.94367 -0.25956749 -1.0093239 0.044763075 0.18585837 -388.94367 0 403900 -388.94367 -388.94367 0.060954577 -0.46303329 0.56257355 0.083323473 -388.94367 0 404000 -388.94367 -388.94367 0.04821009 0.040187233 0.050942601 0.053500437 -388.94367 0 404100 -388.94367 -388.94367 3.3178679e-06 -0.00027024823 -0.00036407808 0.00064427991 -388.94367 0 404200 -388.94367 -388.94367 2.8406944e-07 4.7037672e-07 3.4321345e-07 3.8618141e-08 -388.94367 0 404300 -388.94367 -388.94367 7.5842555e-10 6.0146521e-10 5.9714713e-10 1.0766643e-09 -388.94367 0 404400 -388.94367 -388.94367 -2.7041913e-09 -2.8547564e-09 -2.8808117e-09 -2.3770058e-09 -388.94367 0 404413 -388.94367 -388.94367 1.0414143e-09 9.6052097e-10 1.1557014e-09 1.0080205e-09 -388.94367 0 Loop time of 0.606251 on 1 procs for 712 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 = -388.942485932 -388.943672734 -388.943672734 Force two-norm initial, final = 0.434669 2.31346e-12 Force max component initial, final = 0.384484 1.39346e-12 Final line search alpha, max atom move = 1 1.39346e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50298 | 0.50298 | 0.50298 | 0.0 | 82.97 Neigh | 0.021274 | 0.021274 | 0.021274 | 0.0 | 3.51 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 3.26 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.12 Other | | 0.06132 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 404413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404413 -388.90875 -388.90875 69.671644 19.072207 -53.386358 243.32908 -388.90875 0 404500 -388.90928 -388.90928 0.12008111 0.52338329 -0.21103195 0.047891983 -388.90928 0 404600 -388.90928 -388.90928 -0.68981639 -0.82061637 -1.1985054 -0.050327413 -388.90928 0 404700 -388.90928 -388.90928 0.56178529 0.44531096 0.31430486 0.92574004 -388.90928 0 404800 -388.90928 -388.90928 0.44996998 0.54768657 0.28307459 0.51914877 -388.90928 0 404900 -388.90928 -388.90928 0.0088604387 0.0090967086 0.0064276973 0.01105691 -388.90928 0 405000 -388.90928 -388.90928 3.0414638e-05 -0.00011903569 6.2397504e-05 0.0001478821 -388.90928 0 405100 -388.90928 -388.90928 1.9285011e-06 -1.7412226e-05 3.0743759e-06 2.0123354e-05 -388.90928 0 405200 -388.90928 -388.90928 1.0390404e-07 1.1847255e-07 8.822135e-08 1.0501822e-07 -388.90928 0 405300 -388.90928 -388.90928 -4.8317964e-10 -1.7914685e-08 -1.2810467e-08 2.9275613e-08 -388.90928 0 405339 -388.90928 -388.90928 -4.3964863e-10 8.8078797e-10 4.1350514e-10 -2.613239e-09 -388.90928 0 Loop time of 0.745867 on 1 procs for 926 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 = -388.908753982 -388.909277286 -388.909277286 Force two-norm initial, final = 0.305814 4.3993e-12 Force max component initial, final = 0.293311 3.14951e-12 Final line search alpha, max atom move = 1 3.14951e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63254 | 0.63254 | 0.63254 | 0.0 | 84.81 Neigh | 0.011467 | 0.011467 | 0.011467 | 0.0 | 1.54 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 3.18 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.13 Other | | 0.07701 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 405339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405339 -388.88881 -388.88881 54.351439 -33.000038 -27.194109 223.24847 -388.88881 0 405400 -388.88912 -388.88912 0.81367603 1.24942 0.51922249 0.67238564 -388.88912 0 405500 -388.88913 -388.88913 -1.5465 -0.37176487 -1.5808578 -2.6868772 -388.88913 0 405600 -388.88913 -388.88913 -0.54351556 -0.1597669 -0.076329088 -1.3944507 -388.88913 0 405700 -388.88913 -388.88913 -2.3357705 -1.1622131 -1.3203692 -4.5247291 -388.88913 0 405800 -388.88913 -388.88913 0.07707921 0.040068764 0.16839756 0.022771307 -388.88913 0 405875 -388.88913 -388.88913 0.062943531 0.085039991 0.076537431 0.027253171 -388.88913 0 Loop time of 0.445175 on 1 procs for 536 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 = -388.888814149 -388.88913014 -388.88913014 Force two-norm initial, final = 0.275543 0.000161839 Force max component initial, final = 0.269145 0.000102543 Final line search alpha, max atom move = 1 0.000102543 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36228 | 0.36228 | 0.36228 | 0.0 | 81.38 Neigh | 0.023665 | 0.023665 | 0.023665 | 0.0 | 5.32 Comm | 0.014709 | 0.014709 | 0.014709 | 0.0 | 3.30 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.12 Other | | 0.04388 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 405875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405875 -388.88355 -388.88355 117.52854 60.98708 11.372562 280.22597 -388.88355 0 405900 -388.88395 -388.88395 9.3884618 47.171367 -2.0557727 -16.950209 -388.88395 0 406000 -388.88402 -388.88402 0.0047513367 -2.2001658 1.4679233 0.74649652 -388.88402 0 406100 -388.88402 -388.88402 -0.63190065 0.11108445 -2.1166666 0.10988016 -388.88402 0 406200 -388.88402 -388.88402 0.037935906 0.13422038 -0.043425941 0.023013283 -388.88402 0 406300 -388.88402 -388.88402 0.00029597543 0.00058955626 0.00020641404 9.195601e-05 -388.88402 0 406400 -388.88402 -388.88402 9.8982926e-06 8.8596414e-05 2.2616937e-06 -6.116323e-05 -388.88402 0 406500 -388.88402 -388.88402 -9.2170915e-08 -7.9141545e-08 -9.8427031e-08 -9.8944169e-08 -388.88402 0 406600 -388.88402 -388.88402 -9.9486946e-08 -1.3747633e-07 -5.4263109e-08 -1.067214e-07 -388.88402 0 406677 -388.88402 -388.88402 -1.3511268e-09 -2.7414366e-10 -2.5264724e-09 -1.2527642e-09 -388.88402 0 Loop time of 0.681425 on 1 procs for 802 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 = -388.883550385 -388.884020111 -388.884020111 Force two-norm initial, final = 0.347755 6.10141e-12 Force max component initial, final = 0.337874 3.0472e-12 Final line search alpha, max atom move = 1 3.0472e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56107 | 0.56107 | 0.56107 | 0.0 | 82.34 Neigh | 0.026756 | 0.026756 | 0.026756 | 0.0 | 3.93 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 3.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.12 Other | | 0.06951 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 406677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406677 -388.89365 -388.89365 171.66206 158.83387 49.23989 306.91244 -388.89365 0 406700 -388.89408 -388.89408 34.304817 78.956848 -9.7470332 33.704637 -388.89408 0 406800 -388.89422 -388.89422 0.01281232 0.0084488649 0.0081723891 0.021815707 -388.89422 0 406900 -388.89422 -388.89422 -0.10683603 -0.48251097 0.25397509 -0.091972218 -388.89422 0 407000 -388.89422 -388.89422 -0.0028466673 -0.00076153337 -0.0021975002 -0.0055809682 -388.89422 0 407100 -388.89422 -388.89422 0.007321703 0.0082670845 0.0078300689 0.0058679557 -388.89422 0 407200 -388.89422 -388.89422 7.4418846e-08 1.2395221e-06 -1.1262969e-06 1.1003143e-07 -388.89422 0 407300 -388.89422 -388.89422 1.4136361e-08 6.9774846e-09 1.6356897e-08 1.9074703e-08 -388.89422 0 407362 -388.89422 -388.89422 1.5962185e-09 1.0943797e-09 6.9829449e-10 2.9959812e-09 -388.89422 0 Loop time of 0.622595 on 1 procs for 685 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 = -388.893647338 -388.894223839 -388.894223839 Force two-norm initial, final = 0.422645 5.50171e-12 Force max component initial, final = 0.370125 3.61296e-12 Final line search alpha, max atom move = 1 3.61296e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51255 | 0.51255 | 0.51255 | 0.0 | 82.33 Neigh | 0.024011 | 0.024011 | 0.024011 | 0.0 | 3.86 Comm | 0.021184 | 0.021184 | 0.021184 | 0.0 | 3.40 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Other | | 0.06394 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15465 ave 15465 max 15465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15465 Ave neighs/atom = 133.319 Neighbor list builds = 52 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 : 407362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407362 -388.91828 -388.91828 117.35517 80.450006 71.019167 200.59635 -388.91828 0 407400 -388.91846 -388.91846 -5.678638 -12.093719 13.104824 -18.047019 -388.91846 0 407500 -388.91849 -388.91849 0.068690828 -0.21009517 0.21829251 0.19787515 -388.91849 0 407600 -388.91849 -388.91849 -0.38931655 -0.2665323 -1.131019 0.22960168 -388.91849 0 407700 -388.91849 -388.91849 0.030162952 0.020199655 0.075592775 -0.005303574 -388.91849 0 407800 -388.91849 -388.91849 8.1114381e-07 3.123782e-05 -6.3261554e-06 -2.2478233e-05 -388.91849 0 407900 -388.91849 -388.91849 -2.6435466e-06 -2.1908435e-06 -2.5144867e-06 -3.2253096e-06 -388.91849 0 407976 -388.91849 -388.91849 1.4057518e-08 1.4023855e-08 1.4659981e-08 1.3488718e-08 -388.91849 0 Loop time of 0.534913 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 = -388.918279739 -388.918488734 -388.918488734 Force two-norm initial, final = 0.275683 3.47117e-11 Force max component initial, final = 0.24198 1.76879e-11 Final line search alpha, max atom move = 1 1.76879e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43883 | 0.43883 | 0.43883 | 0.0 | 82.04 Neigh | 0.022942 | 0.022942 | 0.022942 | 0.0 | 4.29 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 3.41 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.05414 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 407976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407976 -388.95252 -388.95252 16.726732 -79.601895 88.937613 40.844477 -388.95252 0 408000 -388.95273 -388.95273 1.6355217 -0.29447302 3.4682099 1.7328282 -388.95273 0 408100 -388.95273 -388.95273 0.36778101 0.9233812 0.35228757 -0.17232575 -388.95273 0 408200 -388.95273 -388.95273 0.3029362 0.18960813 0.64799822 0.071202268 -388.95273 0 408300 -388.95273 -388.95273 0.054419876 0.13665291 -0.0042958716 0.030902589 -388.95273 0 408390 -388.95273 -388.95273 0.0004984062 -0.0054490956 0.0090306106 -0.0020862964 -388.95273 0 Loop time of 0.348671 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952517641 -388.952734804 -388.952734804 Force two-norm initial, final = 0.162174 1.37728e-05 Force max component initial, final = 0.107304 1.08942e-05 Final line search alpha, max atom move = 1 1.08942e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29566 | 0.29566 | 0.29566 | 0.0 | 84.80 Neigh | 0.0043278 | 0.0043278 | 0.0043278 | 0.0 | 1.24 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 3.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.12 Other | | 0.03655 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 408390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408390 -388.99379 -388.99379 -57.234192 -170.00822 104.54326 -106.23762 -388.99379 0 408400 -388.99448 -388.99448 5.2584706 -27.205578 41.349446 1.6315438 -388.99448 0 408500 -388.99456 -388.99456 -0.28109689 -0.44274468 -0.33765149 -0.062894517 -388.99456 0 408600 -388.99456 -388.99456 0.39167688 0.39585981 0.45779528 0.32137554 -388.99456 0 408700 -388.99456 -388.99456 -0.038804868 0.012035315 0.049217487 -0.17766741 -388.99456 0 408800 -388.99456 -388.99456 0.00050045117 -4.855008e-05 1.47036e-05 0.0015352 -388.99456 0 408900 -388.99456 -388.99456 -3.0488112e-07 1.5860241e-05 2.2906005e-06 -1.9065484e-05 -388.99456 0 409000 -388.99456 -388.99456 -1.5212028e-08 3.5779629e-08 -3.0442141e-08 -5.0973572e-08 -388.99456 0 409100 -388.99456 -388.99456 -1.4119676e-08 -1.1441632e-08 -1.3424727e-08 -1.7492668e-08 -388.99456 0 409128 -388.99456 -388.99456 -7.6754775e-08 -8.7095494e-08 -1.2036099e-07 -2.2807846e-08 -388.99456 0 Loop time of 0.628946 on 1 procs for 738 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 = -388.993791377 -388.994562993 -388.994562993 Force two-norm initial, final = 0.287969 1.81975e-10 Force max component initial, final = 0.205117 1.45162e-10 Final line search alpha, max atom move = 1 1.45162e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53405 | 0.53405 | 0.53405 | 0.0 | 84.91 Neigh | 0.0067878 | 0.0067878 | 0.0067878 | 0.0 | 1.08 Comm | 0.020825 | 0.020825 | 0.020825 | 0.0 | 3.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.14 Other | | 0.06624 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 409128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409128 -389.04205 -389.04205 -107.34728 -189.09946 100.77947 -233.72186 -389.04205 0 409200 -389.04373 -389.04373 3.6912535 0.59855692 5.771057 4.7041467 -389.04373 0 409300 -389.04375 -389.04375 -0.21713084 -0.31037566 -0.017065922 -0.32395093 -389.04375 0 409400 -389.04375 -389.04375 -0.25677236 -0.23408991 -0.36160879 -0.17461838 -389.04375 0 409500 -389.04375 -389.04375 -0.01731476 -0.062980644 0.014578169 -0.0035418036 -389.04375 0 409600 -389.04375 -389.04375 -8.1632563e-05 -1.9297898e-05 -0.00014346743 -8.2132359e-05 -389.04375 0 409700 -389.04375 -389.04375 -0.00016252382 -0.00023450139 -3.9915114e-05 -0.00021315494 -389.04375 0 409800 -389.04375 -389.04375 -6.8940244e-10 -4.3436768e-09 3.3256664e-09 -1.0501969e-09 -389.04375 0 409883 -389.04375 -389.04375 -1.4110168e-08 -2.0596908e-08 2.3049436e-08 -4.4783033e-08 -389.04375 0 Loop time of 0.629705 on 1 procs for 755 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 = -389.04204583 -389.043749658 -389.043749658 Force two-norm initial, final = 0.403503 6.61834e-11 Force max component initial, final = 0.28195 5.40262e-11 Final line search alpha, max atom move = 1 5.40262e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52654 | 0.52654 | 0.52654 | 0.0 | 83.62 Neigh | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.70 Comm | 0.021206 | 0.021206 | 0.021206 | 0.0 | 3.37 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.13 Other | | 0.06402 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 409883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409883 -389.09773 -389.09773 -116.9696 -136.69493 90.616328 -304.83019 -389.09773 0 409900 -389.0999 -389.0999 59.453279 108.9485 31.972621 37.438721 -389.0999 0 410000 -389.10014 -389.10014 4.1165745 -8.9935951 4.9599851 16.383334 -389.10014 0 410100 -389.10015 -389.10015 -2.1893219 -2.2199031 -2.169444 -2.1786187 -389.10015 0 410200 -389.10015 -389.10015 0.59527896 0.31091472 1.2364816 0.23844058 -389.10015 0 410300 -389.10015 -389.10015 -0.0099761366 -0.032267933 -0.060478936 0.062818459 -389.10015 0 410400 -389.10015 -389.10015 1.27069e-05 -1.9872146e-05 1.7938889e-06 5.6198957e-05 -389.10015 0 410500 -389.10015 -389.10015 1.1166995e-05 1.04197e-05 1.6371143e-05 6.710143e-06 -389.10015 0 410600 -389.10015 -389.10015 7.8672861e-09 -4.884527e-09 3.1536004e-08 -3.0496192e-09 -389.10015 0 410700 -389.10015 -389.10015 1.408491e-08 9.3433234e-09 1.2752103e-08 2.0159304e-08 -389.10015 0 410800 -389.10015 -389.10015 1.195657e-09 2.1959705e-09 8.3311133e-10 5.5788922e-10 -389.10015 0 410835 -389.10015 -389.10015 -3.9644408e-10 3.6576777e-10 -1.0095882e-09 -5.4551181e-10 -389.10015 0 Loop time of 0.853874 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097728332 -389.100150938 -389.100150938 Force two-norm initial, final = 0.443783 1.57715e-12 Force max component initial, final = 0.367651 1.217e-12 Final line search alpha, max atom move = 1 1.217e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68706 | 0.68706 | 0.68706 | 0.0 | 80.46 Neigh | 0.050828 | 0.050828 | 0.050828 | 0.0 | 5.95 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 3.47 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.12 Other | | 0.0851 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 410835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410835 -389.15921 -389.15921 -117.09554 -79.956137 70.747232 -342.07772 -389.15921 0 410900 -389.16173 -389.16173 6.175614 0.38444902 17.428756 0.71363712 -389.16173 0 411000 -389.16178 -389.16178 1.9793248 2.1421366 1.4328676 2.3629702 -389.16178 0 411100 -389.16178 -389.16178 -0.039385458 -0.13265426 0.067920243 -0.053422355 -389.16178 0 411200 -389.16178 -389.16178 0.018735419 0.016666608 0.017857439 0.02168221 -389.16178 0 411300 -389.16178 -389.16178 -6.6206994e-06 -9.8338663e-06 -8.6888353e-06 -1.3393964e-06 -389.16178 0 411372 -389.16178 -389.16178 -7.5511315e-09 -1.1296105e-08 -1.0007666e-08 -1.3496227e-09 -389.16178 0 Loop time of 0.47348 on 1 procs for 537 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 = -389.159209245 -389.16177944 -389.16177944 Force two-norm initial, final = 0.459142 2.38533e-11 Force max component initial, final = 0.412478 1.36187e-11 Final line search alpha, max atom move = 1 1.36187e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38069 | 0.38069 | 0.38069 | 0.0 | 80.40 Neigh | 0.029207 | 0.029207 | 0.029207 | 0.0 | 6.17 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 3.48 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.04641 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 411372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411372 -389.22094 -389.22094 -119.53631 -27.069077 40.804815 -372.34466 -389.22094 0 411400 -389.22326 -389.22326 17.449398 44.665227 1.0168603 6.6661066 -389.22326 0 411500 -389.2234 -389.2234 -1.8500242 -9.6765826 2.289362 1.8371479 -389.2234 0 411600 -389.22342 -389.22342 1.6544521 1.8621025 3.8653516 -0.76409791 -389.22342 0 411700 -389.22342 -389.22342 -0.53018861 -2.1721753 -0.23060921 0.81221864 -389.22342 0 411800 -389.22342 -389.22342 0.31648771 0.28197501 0.26126371 0.40622442 -389.22342 0 411900 -389.22342 -389.22342 -0.0080570444 -0.05602551 0.1036409 -0.071786527 -389.22342 0 412000 -389.22342 -389.22342 0.0037434903 -0.075341301 0.057537033 0.029034739 -389.22342 0 412100 -389.22342 -389.22342 0.0028615232 0.0041578383 0.0022436712 0.0021830602 -389.22342 0 412200 -389.22342 -389.22342 2.7284876e-05 2.7982894e-05 2.706823e-05 2.6803503e-05 -389.22342 0 412300 -389.22342 -389.22342 -8.0122904e-08 -9.0709184e-08 -1.3255829e-07 -1.7101235e-08 -389.22342 0 412380 -389.22342 -389.22342 1.1256546e-08 5.17492e-09 1.1194224e-08 1.7400493e-08 -389.22342 0 Loop time of 0.893007 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220944731 -389.223416768 -389.223416768 Force two-norm initial, final = 0.4757 2.77379e-11 Force max component initial, final = 0.448878 2.09823e-11 Final line search alpha, max atom move = 1 2.09823e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72586 | 0.72586 | 0.72586 | 0.0 | 81.28 Neigh | 0.043485 | 0.043485 | 0.043485 | 0.0 | 4.87 Comm | 0.030086 | 0.030086 | 0.030086 | 0.0 | 3.37 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.12 Other | | 0.0923 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 412380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412380 -389.27751 -389.27751 -103.54599 41.996987 26.47389 -379.10883 -389.27751 0 412400 -389.27929 -389.27929 3.2522942 9.602874 -7.6763704 7.830379 -389.27929 0 412500 -389.27951 -389.27951 -1.4848949 -4.7234928 2.8354961 -2.5666881 -389.27951 0 412600 -389.27952 -389.27952 -0.070959932 0.26425289 -0.084899514 -0.39223317 -389.27952 0 412700 -389.27952 -389.27952 0.9618868 0.91183204 0.47555153 1.4982768 -389.27952 0 412800 -389.27952 -389.27952 -0.18189765 -0.08305888 -0.21889981 -0.24373425 -389.27952 0 412900 -389.27952 -389.27952 -6.9560307e-05 0.00028612103 -0.001224568 0.00072976608 -389.27952 0 413000 -389.27952 -389.27952 4.0167971e-06 -1.8272615e-06 5.2580025e-06 8.6196501e-06 -389.27952 0 413100 -389.27952 -389.27952 1.0229965e-07 -3.1254897e-07 -2.0631064e-07 8.2575856e-07 -389.27952 0 413200 -389.27952 -389.27952 4.2947521e-10 3.0425676e-09 -8.0158446e-11 -1.6739835e-09 -389.27952 0 413212 -389.27952 -389.27952 -9.1663001e-09 3.7830347e-11 -1.2057647e-08 -1.5479084e-08 -389.27952 0 Loop time of 0.768115 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277507129 -389.27952081 -389.27952081 Force two-norm initial, final = 0.477091 2.37209e-11 Force max component initial, final = 0.456936 1.86629e-11 Final line search alpha, max atom move = 1 1.86629e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62037 | 0.62037 | 0.62037 | 0.0 | 80.77 Neigh | 0.044024 | 0.044024 | 0.044024 | 0.0 | 5.73 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 3.31 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.12 Other | | 0.07716 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413212 -389.32195 -389.32195 -61.093919 107.95291 30.293607 -321.52828 -389.32195 0 413300 -389.32302 -389.32302 14.281616 11.030614 6.04598 25.768254 -389.32302 0 413400 -389.32306 -389.32306 2.2651888 4.7851423 4.52275 -2.5123259 -389.32306 0 413500 -389.32307 -389.32307 -4.0366189 -3.306543 -3.7289607 -5.0743528 -389.32307 0 413600 -389.32307 -389.32307 -0.077581838 -0.19173794 0.014171769 -0.055179345 -389.32307 0 413700 -389.32307 -389.32307 -0.0013219689 -0.0060799321 0.0096802078 -0.0075661823 -389.32307 0 413800 -389.32307 -389.32307 -0.0035564777 -0.0060411666 -0.0032611067 -0.0013671599 -389.32307 0 413900 -389.32307 -389.32307 -0.0001643702 0.00041539184 -0.00031970223 -0.0005888002 -389.32307 0 414000 -389.32307 -389.32307 1.0513509e-06 -7.2050314e-07 -2.1593476e-07 4.0904907e-06 -389.32307 0 414100 -389.32307 -389.32307 2.0810671e-09 3.2780691e-09 4.6191644e-11 2.9189404e-09 -389.32307 0 414188 -389.32307 -389.32307 -1.1799881e-09 -1.0410777e-09 -7.647384e-10 -1.7341482e-09 -389.32307 0 Loop time of 0.953133 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321947538 -389.323068557 -389.323068557 Force two-norm initial, final = 0.418301 3.20453e-12 Force max component initial, final = 0.387467 2.09054e-12 Final line search alpha, max atom move = 1 2.09054e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71059 | 0.71059 | 0.71059 | 0.0 | 74.55 Neigh | 0.11841 | 0.11841 | 0.11841 | 0.0 | 12.42 Comm | 0.033998 | 0.033998 | 0.033998 | 0.0 | 3.57 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.11 Other | | 0.0889 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 253 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414188 -389.34828 -389.34828 -51.970939 89.274067 8.8171445 -254.00403 -389.34828 0 414200 -389.34862 -389.34862 2.6051177 -1.9571545 0.70769868 9.064809 -389.34862 0 414300 -389.34877 -389.34877 0.075707798 0.39632858 -0.11238086 -0.056824323 -389.34877 0 414400 -389.34877 -389.34877 0.32852892 0.3315372 0.26133511 0.39271446 -389.34877 0 414500 -389.34877 -389.34877 0.12683402 -0.015849167 0.25364083 0.1427104 -389.34877 0 414600 -389.34877 -389.34877 0.00022151104 -0.019830121 -0.00096847708 0.021463131 -389.34877 0 414700 -389.34877 -389.34877 0.00042722377 -0.00034816751 0.0034908575 -0.0018610186 -389.34877 0 414800 -389.34877 -389.34877 -0.00010916596 -0.00015680819 -0.00015612869 -1.4560984e-05 -389.34877 0 414900 -389.34877 -389.34877 7.688516e-07 3.4086166e-07 1.2205776e-06 7.4511556e-07 -389.34877 0 415000 -389.34877 -389.34877 4.3909935e-09 8.4601824e-08 -4.6272482e-08 -2.5156361e-08 -389.34877 0 415100 -389.34877 -389.34877 -1.1340353e-08 -1.4528138e-08 -1.7632299e-08 -1.8606218e-09 -389.34877 0 415186 -389.34877 -389.34877 -2.7964895e-10 -5.0651809e-12 1.1583311e-09 -1.9922128e-09 -389.34877 0 Loop time of 0.828746 on 1 procs for 998 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 = -389.348275741 -389.348774055 -389.348774055 Force two-norm initial, final = 0.327283 3.11706e-12 Force max component initial, final = 0.306062 2.4012e-12 Final line search alpha, max atom move = 1 2.4012e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69296 | 0.69296 | 0.69296 | 0.0 | 83.62 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 2.84 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 3.22 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.13 Other | | 0.08428 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 415186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415186 -389.35477 -389.35477 -65.248613 29.029286 -22.090337 -202.68479 -389.35477 0 415200 -389.35492 -389.35492 7.8324195 -19.999889 -18.192308 61.689456 -389.35492 0 415300 -389.35499 -389.35499 -1.766954 -1.3755233 -1.774204 -2.1511346 -389.35499 0 415400 -389.35499 -389.35499 -0.46341222 -0.45644471 -0.39276824 -0.54102371 -389.35499 0 415500 -389.35499 -389.35499 -0.011486338 -0.029275726 -0.052895691 0.047712404 -389.35499 0 415600 -389.35499 -389.35499 0.036501404 -0.012752459 0.13654935 -0.014292682 -389.35499 0 415700 -389.35499 -389.35499 0.0010564666 0.0010198929 0.0010995922 0.0010499148 -389.35499 0 415800 -389.35499 -389.35499 5.3855919e-06 4.7094065e-06 6.1887446e-06 5.2586246e-06 -389.35499 0 415900 -389.35499 -389.35499 -1.5390063e-08 -1.4695134e-08 -1.8530447e-08 -1.2944607e-08 -389.35499 0 416000 -389.35499 -389.35499 -1.4797595e-08 -2.9513538e-08 -1.8244385e-08 3.3651365e-09 -389.35499 0 416028 -389.35499 -389.35499 -8.7194177e-09 -1.9198609e-08 1.8768995e-09 -8.8365436e-09 -389.35499 0 Loop time of 0.745356 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 = -389.354769861 -389.354991864 -389.354991864 Force two-norm initial, final = 0.249157 2.59849e-11 Force max component initial, final = 0.244204 2.31262e-11 Final line search alpha, max atom move = 1 2.31262e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62567 | 0.62567 | 0.62567 | 0.0 | 83.94 Neigh | 0.016265 | 0.016265 | 0.016265 | 0.0 | 2.18 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 3.23 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.13 Other | | 0.0782 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 416028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416028 -389.34035 -389.34035 -50.871642 -18.259261 -45.376399 -88.979265 -389.34035 0 416100 -389.3405 -389.3405 2.5092365 1.8919973 3.0578413 2.577871 -389.3405 0 416200 -389.3405 -389.3405 -0.08698298 -1.3093282 0.61894641 0.42943283 -389.3405 0 416300 -389.3405 -389.3405 0.026042865 -0.43853801 0.13937426 0.37729235 -389.3405 0 416400 -389.3405 -389.3405 -0.0010036691 0.018373575 -0.028391524 0.0070069422 -389.3405 0 416500 -389.3405 -389.3405 -0.00048737131 0.0013730167 0.0067572383 -0.009592369 -389.3405 0 416600 -389.3405 -389.3405 -0.0001400439 -0.00030021508 -0.00014953335 2.9616724e-05 -389.3405 0 416700 -389.3405 -389.3405 -7.6879138e-06 -5.4469222e-06 -1.368467e-05 -3.9321492e-06 -389.3405 0 416800 -389.3405 -389.3405 -6.5243588e-09 -1.1596826e-08 2.2429398e-08 -3.0405649e-08 -389.3405 0 416900 -389.3405 -389.3405 4.4963723e-09 6.3787542e-09 3.9370618e-09 3.1733008e-09 -389.3405 0 416901 -389.3405 -389.3405 2.5710825e-09 -1.3738309e-08 3.6608513e-09 1.7790705e-08 -389.3405 0 Loop time of 0.708994 on 1 procs for 873 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 = -389.340350169 -389.340501521 -389.340501521 Force two-norm initial, final = 0.13133 2.80178e-11 Force max component initial, final = 0.107196 2.14336e-11 Final line search alpha, max atom move = 1 2.14336e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60601 | 0.60601 | 0.60601 | 0.0 | 85.47 Neigh | 0.006602 | 0.006602 | 0.006602 | 0.0 | 0.93 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 3.14 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.13 Other | | 0.07304 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 416901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416901 -389.30377 -389.30377 -29.89239 -70.26405 -66.572767 47.159647 -389.30377 0 417000 -389.30432 -389.30432 -0.93170043 -0.35795905 -0.44863688 -1.9885054 -389.30432 0 417100 -389.30432 -389.30432 -0.17678513 -0.057802143 -0.4275935 -0.04495974 -389.30432 0 417193 -389.30432 -389.30432 0.057369416 0.0020188508 0.07095123 0.099138167 -389.30432 0 Loop time of 0.243543 on 1 procs for 292 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303770806 -389.304324451 -389.304324451 Force two-norm initial, final = 0.161053 0.000177539 Force max component initial, final = 0.0846441 0.000119413 Final line search alpha, max atom move = 1 0.000119413 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19731 | 0.19731 | 0.19731 | 0.0 | 81.02 Neigh | 0.014073 | 0.014073 | 0.014073 | 0.0 | 5.78 Comm | 0.0081902 | 0.0081902 | 0.0081902 | 0.0 | 3.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.11 Other | | 0.02365 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417193 -389.24654 -389.24654 -5.4848578 -110.13252 -78.352303 172.03025 -389.24654 0 417200 -389.24767 -389.24767 46.498564 -34.400207 107.0647 66.831203 -389.24767 0 417300 -389.24782 -389.24782 -0.97807545 -0.427502 -3.4523261 0.94560177 -389.24782 0 417400 -389.24783 -389.24783 -0.700847 -1.8208398 0.01619637 -0.29789753 -389.24783 0 417500 -389.24783 -389.24783 -0.10619901 -0.31700449 -0.20106657 0.19947405 -389.24783 0 417600 -389.24783 -389.24783 -0.0049866899 -0.0014186862 -0.0050351926 -0.0085061907 -389.24783 0 417700 -389.24783 -389.24783 0.0038125851 0.0039677317 0.0031134027 0.004356621 -389.24783 0 417800 -389.24783 -389.24783 -9.0882445e-05 -0.00023922513 -6.2656783e-05 2.9234582e-05 -389.24783 0 417900 -389.24783 -389.24783 1.042791e-09 -2.3352622e-09 -6.0569934e-09 1.1520629e-08 -389.24783 0 418000 -389.24783 -389.24783 7.0732005e-08 7.5863717e-08 8.820411e-08 4.8128187e-08 -389.24783 0 418082 -389.24783 -389.24783 -4.363626e-10 1.2385391e-10 -3.4743466e-10 -1.0855071e-09 -389.24783 0 Loop time of 0.770474 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246540365 -389.247827039 -389.247827039 Force two-norm initial, final = 0.29833 1.85912e-12 Force max component initial, final = 0.20723 1.30732e-12 Final line search alpha, max atom move = 1 1.30732e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64742 | 0.64742 | 0.64742 | 0.0 | 84.03 Neigh | 0.017294 | 0.017294 | 0.017294 | 0.0 | 2.24 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 3.20 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.12 Other | | 0.07999 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 418082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418082 -389.17323 -389.17323 7.825473 -137.17023 -88.462768 249.10941 -389.17323 0 418100 -389.1752 -389.1752 2.1250258 -4.7542739 3.5306914 7.5986599 -389.1752 0 418200 -389.17527 -389.17527 -0.88794748 1.0529101 -2.6162017 -1.1005509 -389.17527 0 418300 -389.17527 -389.17527 -0.0078020283 -0.0007128724 -0.010983932 -0.011709281 -389.17527 0 418400 -389.17527 -389.17527 -0.0081550603 -0.0069273686 -0.0095515135 -0.0079862989 -389.17527 0 418500 -389.17527 -389.17527 -0.0022485377 -0.0023635268 -0.0017552775 -0.0026268087 -389.17527 0 418590 -389.17527 -389.17527 -1.5697295e-06 -1.7519566e-06 -2.2004707e-06 -7.5676107e-07 -389.17527 0 Loop time of 0.431178 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173226424 -389.175274419 -389.175274419 Force two-norm initial, final = 0.399134 3.51767e-09 Force max component initial, final = 0.300078 2.65088e-09 Final line search alpha, max atom move = 1 2.65088e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35812 | 0.35812 | 0.35812 | 0.0 | 83.06 Neigh | 0.013405 | 0.013405 | 0.013405 | 0.0 | 3.11 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 3.33 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.12 Other | | 0.04464 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 418590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418590 -389.09006 -389.09006 41.908261 -121.54013 -70.603163 317.86808 -389.09006 0 418600 -389.09271 -389.09271 -20.411581 -22.703383 -17.880882 -20.650478 -389.09271 0 418700 -389.09297 -389.09297 0.083982743 -0.34096015 0.50447286 0.088435518 -389.09297 0 418800 -389.09297 -389.09297 -0.94068033 -1.3938897 -0.029227844 -1.3989234 -389.09297 0 418900 -389.09297 -389.09297 0.010666846 0.098636707 0.018561446 -0.085197615 -389.09297 0 419000 -389.09297 -389.09297 0.00025665865 0.0041148493 -0.0026617502 -0.00068312321 -389.09297 0 419100 -389.09297 -389.09297 -3.4676922e-08 -5.5953001e-06 4.4121828e-06 1.0790866e-06 -389.09297 0 419200 -389.09297 -389.09297 -1.8463877e-08 -1.8309097e-08 -1.3611581e-08 -2.3470952e-08 -389.09297 0 419245 -389.09297 -389.09297 1.0537523e-08 1.1082177e-08 1.102676e-08 9.503633e-09 -389.09297 0 Loop time of 0.578421 on 1 procs for 655 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 = -389.09006085 -389.092971588 -389.092971588 Force two-norm initial, final = 0.465991 2.64999e-11 Force max component initial, final = 0.38291 1.33537e-11 Final line search alpha, max atom move = 1 1.33537e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47457 | 0.47457 | 0.47457 | 0.0 | 82.05 Neigh | 0.025774 | 0.025774 | 0.025774 | 0.0 | 4.46 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 3.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05841 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 55 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 : 419245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419245 -389.00663 -389.00663 124.29107 -16.344365 -39.107659 428.32522 -389.00663 0 419300 -389.01067 -389.01067 6.444783 8.416487 2.455022 8.4628399 -389.01067 0 419400 -389.01071 -389.01071 -2.3812395 1.473533 -0.18390883 -8.4333426 -389.01071 0 419500 -389.01072 -389.01072 -0.041697194 -0.044863204 -0.058821918 -0.021406459 -389.01072 0 419600 -389.01072 -389.01072 0.011568706 0.01150736 0.011645424 0.011553334 -389.01072 0 419700 -389.01072 -389.01072 3.2375409e-07 4.7365798e-07 4.645201e-07 3.3084196e-08 -389.01072 0 419800 -389.01072 -389.01072 -1.7392434e-08 3.9460924e-08 -4.7254869e-09 -8.6912739e-08 -389.01072 0 419863 -389.01072 -389.01072 2.9595309e-09 -6.837089e-09 6.5481686e-09 9.1675131e-09 -389.01072 0 Loop time of 0.546015 on 1 procs for 618 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 = -389.006629446 -389.010722435 -389.010722435 Force two-norm initial, final = 0.567371 1.71122e-11 Force max component initial, final = 0.516013 1.10422e-11 Final line search alpha, max atom move = 1 1.10422e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43578 | 0.43578 | 0.43578 | 0.0 | 79.81 Neigh | 0.037843 | 0.037843 | 0.037843 | 0.0 | 6.93 Comm | 0.018339 | 0.018339 | 0.018339 | 0.0 | 3.36 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.12 Other | | 0.05326 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 419863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419863 -388.93264 -388.93264 187.89707 124.94766 -45.429835 484.17337 -388.93264 0 419900 -388.93662 -388.93662 26.104466 26.355476 25.706417 26.251506 -388.93662 0 420000 -388.93685 -388.93685 2.3457 -0.15044297 7.6373051 -0.44976206 -388.93685 0 420100 -388.93685 -388.93685 0.12741854 0.18013125 0.14187807 0.060246304 -388.93685 0 420200 -388.93685 -388.93685 0.00064611877 0.0055185727 0.0035029245 -0.007083141 -388.93685 0 420300 -388.93685 -388.93685 -2.4994116e-07 -1.7852613e-07 -1.0124927e-07 -4.7004809e-07 -388.93685 0 420400 -388.93685 -388.93685 3.8438782e-09 5.6162126e-09 3.8743999e-09 2.0410222e-09 -388.93685 0 420491 -388.93685 -388.93685 -1.818994e-10 -8.9251144e-11 -4.5066065e-10 -5.7864087e-12 -388.93685 0 Loop time of 0.572847 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 = -388.932638423 -388.936851758 -388.936851758 Force two-norm initial, final = 0.643208 1.47347e-12 Force max component initial, final = 0.583437 5.43375e-13 Final line search alpha, max atom move = 1 5.43375e-13 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45173 | 0.45173 | 0.45173 | 0.0 | 78.86 Neigh | 0.045444 | 0.045444 | 0.045444 | 0.0 | 7.93 Comm | 0.019407 | 0.019407 | 0.019407 | 0.0 | 3.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.13 Other | | 0.05542 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 420491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420491 -388.87114 -388.87114 215.67871 236.57908 -65.55867 476.01574 -388.87114 0 420500 -388.87387 -388.87387 -4.9137332 -126.86486 -90.704076 202.82774 -388.87387 0 420600 -388.87482 -388.87482 3.7149748 1.380109 3.2033453 6.5614702 -388.87482 0 420700 -388.87483 -388.87483 4.6525893 7.2082522 3.4972158 3.2522999 -388.87483 0 420800 -388.87484 -388.87484 1.493873 1.4895092 1.8810399 1.1110699 -388.87484 0 420900 -388.87484 -388.87484 0.41376059 0.40649806 0.45258606 0.38219765 -388.87484 0 421000 -388.87484 -388.87484 0.011018028 0.012496973 0.01365956 0.0068975494 -388.87484 0 421100 -388.87484 -388.87484 0.00082996663 0.0050322065 -0.00593535 0.0033930434 -388.87484 0 421200 -388.87484 -388.87484 -9.2294893e-07 6.891607e-05 -0.00060711744 0.00053543253 -388.87484 0 421300 -388.87484 -388.87484 3.5817524e-08 3.4364892e-08 3.4289278e-08 3.8798403e-08 -388.87484 0 421400 -388.87484 -388.87484 -8.9932786e-09 2.4588183e-09 -2.1849059e-08 -7.5895947e-09 -388.87484 0 421423 -388.87484 -388.87484 2.1355743e-08 3.1523e-08 1.8339055e-08 1.4205174e-08 -388.87484 0 Loop time of 0.798632 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.871143765 -388.874838751 -388.874838751 Force two-norm initial, final = 0.672115 4.95905e-11 Force max component initial, final = 0.573821 3.80081e-11 Final line search alpha, max atom move = 1 3.80081e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65859 | 0.65859 | 0.65859 | 0.0 | 82.47 Neigh | 0.031945 | 0.031945 | 0.031945 | 0.0 | 4.00 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 3.30 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.13 Other | | 0.08052 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421423 -388.82233 -388.82233 164.51923 205.22133 -88.647377 376.98374 -388.82233 0 421500 -388.82459 -388.82459 -12.664093 -5.2831605 -32.25559 -0.45352729 -388.82459 0 421600 -388.82462 -388.82462 -0.59246043 -0.55038462 -0.61454962 -0.61244704 -388.82462 0 421700 -388.82462 -388.82462 -0.00011799077 -0.0025514327 0.00047776996 0.0017196904 -388.82462 0 421800 -388.82462 -388.82462 2.8624969e-07 -5.4056212e-06 -5.3637045e-06 1.1628075e-05 -388.82462 0 421900 -388.82462 -388.82462 -8.0739292e-08 -6.3356839e-07 -1.2021774e-06 1.5935279e-06 -388.82462 0 421912 -388.82462 -388.82462 -3.0986565e-08 2.0973548e-07 -2.0187067e-07 -1.008245e-07 -388.82462 0 Loop time of 0.438324 on 1 procs for 489 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 = -388.822331651 -388.824615557 -388.824615557 Force two-norm initial, final = 0.545685 3.79443e-10 Force max component initial, final = 0.454646 2.52984e-10 Final line search alpha, max atom move = 1 2.52984e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.345 | 0.345 | 0.345 | 0.0 | 78.71 Neigh | 0.035694 | 0.035694 | 0.035694 | 0.0 | 8.14 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 3.42 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.11 Other | | 0.04205 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 421912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421912 -388.78377 -388.78377 76.539907 70.939728 -102.88214 261.56213 -388.78377 0 422000 -388.78481 -388.78481 -2.3009946 -3.3275921 -2.5498924 -1.0254992 -388.78481 0 422100 -388.78482 -388.78482 0.69450169 0.59895826 1.6866784 -0.20213157 -388.78482 0 422200 -388.78482 -388.78482 0.0036206772 -0.12184664 0.080084472 0.052624201 -388.78482 0 422300 -388.78482 -388.78482 -0.0030399233 -0.0032198501 -0.0030141777 -0.002885742 -388.78482 0 422400 -388.78482 -388.78482 1.1411771e-09 -5.3241727e-07 -5.9564008e-07 1.1314809e-06 -388.78482 0 422462 -388.78482 -388.78482 6.8890353e-08 8.8338477e-08 3.6575176e-08 8.1757407e-08 -388.78482 0 Loop time of 0.476385 on 1 procs for 550 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 = -388.783765159 -388.784823514 -388.784823514 Force two-norm initial, final = 0.359085 2.75634e-10 Force max component initial, final = 0.315566 1.06595e-10 Final line search alpha, max atom move = 1 1.06595e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38914 | 0.38914 | 0.38914 | 0.0 | 81.69 Neigh | 0.023184 | 0.023184 | 0.023184 | 0.0 | 4.87 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.30 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.12 Other | | 0.04772 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 422462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422462 -388.75719 -388.75719 28.809945 -35.319674 -86.278579 208.02809 -388.75719 0 422500 -388.75767 -388.75767 -5.2996241 -33.477994 -11.928649 29.50777 -388.75767 0 422600 -388.75774 -388.75774 0.23807033 0.47766371 0.9446836 -0.70813631 -388.75774 0 422700 -388.75774 -388.75774 0.18330937 0.1391114 0.25005882 0.16075788 -388.75774 0 422800 -388.75774 -388.75774 0.10995532 0.013708156 0.19579419 0.12036361 -388.75774 0 422900 -388.75774 -388.75774 0.00054643775 0.00046138657 -1.0082447e-06 0.0011789349 -388.75774 0 423000 -388.75774 -388.75774 -1.2349691e-05 -5.8278704e-05 -0.0002883288 0.00030955844 -388.75774 0 423100 -388.75774 -388.75774 -1.6838493e-06 -1.8702537e-06 -4.9847798e-06 1.8034856e-06 -388.75774 0 423200 -388.75774 -388.75774 1.3205057e-07 1.0434688e-07 2.2612738e-07 6.5677449e-08 -388.75774 0 423287 -388.75774 -388.75774 -1.0003722e-09 2.5510135e-09 -1.4688289e-09 -4.0833012e-09 -388.75774 0 Loop time of 0.706224 on 1 procs for 825 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 = -388.757189884 -388.757742723 -388.757742723 Force two-norm initial, final = 0.279218 6.7254e-12 Force max component initial, final = 0.251041 4.92653e-12 Final line search alpha, max atom move = 1 4.92653e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58457 | 0.58457 | 0.58457 | 0.0 | 82.77 Neigh | 0.026362 | 0.026362 | 0.026362 | 0.0 | 3.73 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 3.22 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.13 Other | | 0.07145 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 423287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423287 -388.74739 -388.74739 50.156516 -3.1370911 -36.805012 190.41165 -388.74739 0 423300 -388.7476 -388.7476 19.4003 30.470239 29.425787 -1.6951274 -388.7476 0 423400 -388.74774 -388.74774 5.1151718 4.5794745 5.2078989 5.5581422 -388.74774 0 423500 -388.74775 -388.74775 -1.0186568 -0.41466407 -0.47242451 -2.1688817 -388.74775 0 423600 -388.74775 -388.74775 0.79774242 0.82966195 0.87996707 0.68359824 -388.74775 0 423700 -388.74775 -388.74775 0.006299812 -0.0083955273 0.020375898 0.006919065 -388.74775 0 423752 -388.74775 -388.74775 0.010546699 -0.024947973 0.020090356 0.036497713 -388.74775 0 Loop time of 0.433327 on 1 procs for 465 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 = -388.747386659 -388.747748351 -388.747748351 Force two-norm initial, final = 0.235986 5.87422e-05 Force max component initial, final = 0.22982 4.40452e-05 Final line search alpha, max atom move = 1 4.40452e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33081 | 0.33081 | 0.33081 | 0.0 | 76.34 Neigh | 0.044045 | 0.044045 | 0.044045 | 0.0 | 10.16 Comm | 0.015478 | 0.015478 | 0.015478 | 0.0 | 3.57 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04236 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 423752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423752 -388.75746 -388.75746 96.029666 98.618328 27.33588 162.13479 -388.75746 0 423800 -388.75762 -388.75762 -0.81635616 -4.1446591 -4.4724734 6.168064 -388.75762 0 423900 -388.75763 -388.75763 1.2655325 1.3800346 0.85841964 1.5581433 -388.75763 0 424000 -388.75764 -388.75764 -0.57159886 -0.53482313 -0.92197815 -0.2579953 -388.75764 0 424100 -388.75764 -388.75764 0.44006568 0.60669782 0.44591263 0.2675866 -388.75764 0 424200 -388.75764 -388.75764 0.00054685807 0.0018070517 -0.00010200125 -6.4476201e-05 -388.75764 0 424300 -388.75764 -388.75764 0.00023563822 0.00020379644 0.00027702824 0.00022608996 -388.75764 0 424400 -388.75764 -388.75764 6.4748542e-08 2.7207876e-07 -3.8744161e-07 3.0960848e-07 -388.75764 0 424500 -388.75764 -388.75764 -1.0716283e-09 4.42751e-10 -4.1115945e-09 4.5395842e-10 -388.75764 0 424513 -388.75764 -388.75764 7.9232188e-09 8.8394039e-09 8.0129203e-09 6.9173321e-09 -388.75764 0 Loop time of 0.672486 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757463575 -388.757635587 -388.757635587 Force two-norm initial, final = 0.23214 1.70104e-11 Force max component initial, final = 0.195725 1.06719e-11 Final line search alpha, max atom move = 1 1.06719e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55489 | 0.55489 | 0.55489 | 0.0 | 82.51 Neigh | 0.023499 | 0.023499 | 0.023499 | 0.0 | 3.49 Comm | 0.022946 | 0.022946 | 0.022946 | 0.0 | 3.41 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.13 Other | | 0.07014 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 424513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424513 -388.78338 -388.78338 98.158456 114.30545 73.979005 106.19091 -388.78338 0 424600 -388.78346 -388.78346 1.408346 -0.095936357 1.3367363 2.984238 -388.78346 0 424700 -388.78346 -388.78346 0.83596946 0.17318449 2.0996224 0.23510148 -388.78346 0 424800 -388.78346 -388.78346 0.70026662 1.5448511 0.89084623 -0.33489747 -388.78346 0 424900 -388.78346 -388.78346 -2.3813402 -5.6091977 -2.5051045 0.97028161 -388.78346 0 425000 -388.78346 -388.78346 -0.0065068446 -0.0043865107 -0.013459097 -0.001674926 -388.78346 0 425100 -388.78346 -388.78346 -0.0020170982 -0.0013646067 -0.0024834342 -0.0022032537 -388.78346 0 425200 -388.78346 -388.78346 -2.93172e-05 -0.00011580888 2.2500985e-05 5.3562964e-06 -388.78346 0 425300 -388.78346 -388.78346 -1.4391476e-07 -1.4577281e-07 -1.4736507e-07 -1.386064e-07 -388.78346 0 425400 -388.78346 -388.78346 -7.9013104e-10 -2.7378662e-09 -2.9287138e-09 3.2961869e-09 -388.78346 0 425434 -388.78346 -388.78346 3.5397946e-09 4.8681137e-09 6.7061019e-09 -9.5483184e-10 -388.78346 0 Loop time of 0.740079 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783379235 -388.783462518 -388.783462518 Force two-norm initial, final = 0.210318 1.12545e-11 Force max component initial, final = 0.138011 8.09792e-12 Final line search alpha, max atom move = 1 8.09792e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63192 | 0.63192 | 0.63192 | 0.0 | 85.39 Neigh | 0.0054507 | 0.0054507 | 0.0054507 | 0.0 | 0.74 Comm | 0.024379 | 0.024379 | 0.024379 | 0.0 | 3.29 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.12 Other | | 0.07723 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 425434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425434 -388.81862 -388.81862 15.437933 -23.781197 85.885809 -15.790813 -388.81862 0 425500 -388.81889 -388.81889 -0.67836548 1.9377218 -3.2613732 -0.71144513 -388.81889 0 425600 -388.81889 -388.81889 -0.48908833 -0.43095706 -0.68864436 -0.34766356 -388.81889 0 425700 -388.81889 -388.81889 -0.36318638 -0.36011409 -0.49187334 -0.23757171 -388.81889 0 425800 -388.81889 -388.81889 0.023780986 -0.085914866 0.040360932 0.11689689 -388.81889 0 425900 -388.81889 -388.81889 0.0026792463 0.0023322381 0.0034489979 0.0022565029 -388.81889 0 426000 -388.81889 -388.81889 3.0657661e-06 1.8663439e-05 -3.4331654e-06 -6.0329755e-06 -388.81889 0 426100 -388.81889 -388.81889 -6.9519531e-08 -3.8597511e-07 4.5164975e-07 -2.7423322e-07 -388.81889 0 426193 -388.81889 -388.81889 5.0678329e-10 1.8346999e-09 1.6220457e-09 -1.9363958e-09 -388.81889 0 Loop time of 0.634566 on 1 procs for 759 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 = -388.818622284 -388.818891007 -388.818891007 Force two-norm initial, final = 0.124195 4.89479e-12 Force max component initial, final = 0.103711 2.33836e-12 Final line search alpha, max atom move = 1 2.33836e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53985 | 0.53985 | 0.53985 | 0.0 | 85.07 Neigh | 0.0048549 | 0.0048549 | 0.0048549 | 0.0 | 0.77 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 3.35 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.13 Other | | 0.06758 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 426193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426193 -388.85904 -388.85904 -92.237846 -174.66781 80.283858 -182.32959 -388.85904 0 426200 -388.85978 -388.85978 -1.2601678 -9.0733807 7.7041577 -2.4112803 -388.85978 0 426300 -388.86011 -388.86011 2.0446995 3.0546114 1.3547187 1.7247684 -388.86011 0 426400 -388.86011 -388.86011 0.041577664 -0.18526722 0.22181402 0.088186199 -388.86011 0 426500 -388.86011 -388.86011 0.00011463724 0.00010890901 9.0338406e-05 0.0001446643 -388.86011 0 426600 -388.86011 -388.86011 -3.1888059e-06 -1.7312238e-05 -1.95797e-05 2.7325521e-05 -388.86011 0 426700 -388.86011 -388.86011 1.7933436e-08 2.8498398e-08 -1.115458e-08 3.6456492e-08 -388.86011 0 426800 -388.86011 -388.86011 4.0224435e-09 7.27613e-09 1.6795279e-09 3.1116726e-09 -388.86011 0 426826 -388.86011 -388.86011 3.4928559e-09 4.2671575e-09 4.2070189e-09 2.0043912e-09 -388.86011 0 Loop time of 0.526782 on 1 procs for 633 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 = -388.85903618 -388.86010718 -388.86010718 Force two-norm initial, final = 0.334423 8.74296e-12 Force max component initial, final = 0.220166 5.15269e-12 Final line search alpha, max atom move = 1 5.15269e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44351 | 0.44351 | 0.44351 | 0.0 | 84.19 Neigh | 0.010147 | 0.010147 | 0.010147 | 0.0 | 1.93 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 3.36 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.13 Other | | 0.05462 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 426826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426826 -388.90618 -388.90618 -184.04571 -244.70481 61.294032 -368.72634 -388.90618 0 426900 -388.90889 -388.90889 -6.1778419 -8.4410787 -4.6493387 -5.4431081 -388.90889 0 427000 -388.90893 -388.90893 -0.020615177 -0.025001364 0.18159328 -0.21843745 -388.90893 0 427100 -388.90893 -388.90893 0.16230676 0.11885964 0.16866393 0.19939669 -388.90893 0 427147 -388.90893 -388.90893 -0.029226769 -0.031324989 -0.025433945 -0.030921372 -388.90893 0 Loop time of 0.28212 on 1 procs for 321 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 = -388.906180628 -388.908928363 -388.908928363 Force two-norm initial, final = 0.557574 6.20027e-05 Force max component initial, final = 0.445146 3.78121e-05 Final line search alpha, max atom move = 1 3.78121e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21638 | 0.21638 | 0.21638 | 0.0 | 76.70 Neigh | 0.028729 | 0.028729 | 0.028729 | 0.0 | 10.18 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 3.64 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.12 Other | | 0.02631 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 67 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 : 427147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427147 -388.96544 -388.96544 -214.67891 -206.22139 43.217452 -481.0328 -388.96544 0 427200 -388.96923 -388.96923 -21.26591 -23.256277 -42.316739 1.775286 -388.96923 0 427300 -388.96947 -388.96947 6.3203655 12.759671 19.044179 -12.842753 -388.96947 0 427400 -388.9695 -388.9695 2.9169499 5.677554 6.5800613 -3.5067658 -388.9695 0 427500 -388.96951 -388.96951 0.87709314 0.7210689 0.75156218 1.1586483 -388.96951 0 427600 -388.96951 -388.96951 0.10354006 -0.54208465 0.75828578 0.09441906 -388.96951 0 427700 -388.96951 -388.96951 -0.14419079 -0.19064851 0.51826644 -0.76019031 -388.96951 0 427800 -388.96951 -388.96951 -0.2342809 -0.21788747 -0.21771657 -0.26723866 -388.96951 0 427900 -388.96951 -388.96951 -0.00081617025 -0.0038655009 -0.0026905878 0.004107578 -388.96951 0 428000 -388.96951 -388.96951 -0.0094026611 -0.0086899239 -0.0097685337 -0.0097495258 -388.96951 0 428100 -388.96951 -388.96951 -1.5419127e-06 4.9785423e-06 -2.0021698e-06 -7.6021106e-06 -388.96951 0 428200 -388.96951 -388.96951 -4.7326412e-07 1.8837531e-06 3.7569327e-07 -3.6792387e-06 -388.96951 0 428300 -388.96951 -388.96951 1.0277251e-07 9.1953198e-08 1.0076422e-07 1.1560012e-07 -388.96951 0 428400 -388.96951 -388.96951 1.1381146e-09 -2.9890843e-10 -8.1645881e-10 4.5297111e-09 -388.96951 0 428408 -388.96951 -388.96951 6.4159743e-09 9.1669754e-09 3.0044092e-09 7.0765384e-09 -388.96951 0 Loop time of 1.19809 on 1 procs for 1261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.965438834 -388.969512434 -388.969512434 Force two-norm initial, final = 0.656771 1.53625e-11 Force max component initial, final = 0.580494 1.10595e-11 Final line search alpha, max atom move = 1 1.10595e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89741 | 0.89741 | 0.89741 | 0.0 | 74.90 Neigh | 0.14185 | 0.14185 | 0.14185 | 0.0 | 11.84 Comm | 0.044339 | 0.044339 | 0.044339 | 0.0 | 3.70 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.12 Other | | 0.1128 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 304 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428408 -389.03759 -389.03759 -205.17879 -117.9214 31.208081 -528.82306 -389.03759 0 428500 -389.04237 -389.04237 5.9881622 2.106301 6.1830061 9.6751797 -389.04237 0 428600 -389.04239 -389.04239 0.079054108 -0.023645328 -0.14409986 0.40490751 -389.04239 0 428700 -389.04239 -389.04239 -1.8379009 -2.5616932 -0.6713948 -2.2806148 -389.04239 0 428800 -389.0424 -389.0424 -0.061690889 -0.076338483 -0.14458789 0.035853705 -389.0424 0 428900 -389.0424 -389.0424 -0.00016522218 -0.00010672176 -0.0012948202 0.0009058754 -389.0424 0 429000 -389.0424 -389.0424 -0.000111338 -8.203564e-05 -0.00012197442 -0.00013000394 -389.0424 0 429100 -389.0424 -389.0424 -3.9096916e-08 3.7694721e-07 -1.7756383e-07 -3.1667413e-07 -389.0424 0 429166 -389.0424 -389.0424 -1.3208935e-09 -1.6156128e-09 -1.3083506e-09 -1.0387169e-09 -389.0424 0 Loop time of 0.689961 on 1 procs for 758 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 = -389.037585157 -389.042395134 -389.042395134 Force two-norm initial, final = 0.683296 5.68637e-12 Force max component initial, final = 0.637878 1.94808e-12 Final line search alpha, max atom move = 1 1.94808e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53323 | 0.53323 | 0.53323 | 0.0 | 77.28 Neigh | 0.063646 | 0.063646 | 0.063646 | 0.0 | 9.22 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 3.63 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.12 Other | | 0.06709 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15487 ave 15487 max 15487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15487 Ave neighs/atom = 133.509 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 : 429166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429166 -389.11927 -389.11927 -181.86363 -31.729145 26.957197 -540.81894 -389.11927 0 429200 -389.12376 -389.12376 -41.393579 -32.587007 -30.023198 -61.570533 -389.12376 0 429300 -389.12399 -389.12399 2.9603189 5.505819 -0.46949106 3.8446286 -389.12399 0 429400 -389.12399 -389.12399 0.30977723 0.96637275 0.12229386 -0.15933491 -389.12399 0 429500 -389.12399 -389.12399 -0.0048513392 0.029602588 -0.056723074 0.012566468 -389.12399 0 429541 -389.12399 -389.12399 0.0013326614 0.00072581827 0.00057149283 0.0027006731 -389.12399 0 Loop time of 0.327601 on 1 procs for 375 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119269805 -389.123992283 -389.123992283 Force two-norm initial, final = 0.685604 8.04315e-06 Force max component initial, final = 0.652085 3.25726e-06 Final line search alpha, max atom move = 1 3.25726e-06 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25633 | 0.25633 | 0.25633 | 0.0 | 78.24 Neigh | 0.026809 | 0.026809 | 0.026809 | 0.0 | 8.18 Comm | 0.011746 | 0.011746 | 0.011746 | 0.0 | 3.59 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.12 Other | | 0.03223 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 429541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429541 -389.20134 -389.20134 -133.54126 50.359953 42.818278 -493.80201 -389.20134 0 429600 -389.20471 -389.20471 12.529958 21.546364 -13.360786 29.404297 -389.20471 0 429700 -389.20485 -389.20485 0.50337537 7.2656501 10.055973 -15.811497 -389.20485 0 429800 -389.20487 -389.20487 5.2465121 4.7197607 4.3403257 6.67945 -389.20487 0 429900 -389.20487 -389.20487 -0.12591041 -0.13937275 -0.10343656 -0.13492193 -389.20487 0 430000 -389.20487 -389.20487 -0.091937947 -0.074371136 -0.081383856 -0.12005885 -389.20487 0 430100 -389.20487 -389.20487 -0.076483145 -0.15507586 -0.11237093 0.037997351 -389.20487 0 430200 -389.20487 -389.20487 -0.25671204 -0.31024342 -0.21394263 -0.24595008 -389.20487 0 430300 -389.20487 -389.20487 0.00079137499 -0.00012906515 -0.0011590537 0.0036622438 -389.20487 0 430400 -389.20487 -389.20487 0.00049050987 0.00050358085 0.00049369087 0.0004742579 -389.20487 0 430500 -389.20487 -389.20487 2.158274e-06 4.3548044e-06 -4.1991184e-06 6.3191361e-06 -389.20487 0 430600 -389.20487 -389.20487 -1.9217728e-07 1.0268651e-06 -1.1203965e-06 -4.8300042e-07 -389.20487 0 430689 -389.20487 -389.20487 2.721046e-09 4.8328466e-09 2.9964012e-09 3.3389014e-10 -389.20487 0 Loop time of 1.0815 on 1 procs for 1148 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201342927 -389.204874329 -389.204874329 Force two-norm initial, final = 0.627072 9.60488e-12 Force max component initial, final = 0.595213 5.82287e-12 Final line search alpha, max atom move = 1 5.82287e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81713 | 0.81713 | 0.81713 | 0.0 | 75.56 Neigh | 0.12095 | 0.12095 | 0.12095 | 0.0 | 11.18 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 3.55 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.12 Other | | 0.1035 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 259 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430689 -389.27389 -389.27389 -129.52059 58.96601 25.041512 -472.56928 -389.27389 0 430700 -389.27611 -389.27611 63.587457 69.047127 78.738086 42.977159 -389.27611 0 430800 -389.27668 -389.27668 6.1404234 16.083168 14.731852 -12.393751 -389.27668 0 430900 -389.27669 -389.27669 1.190721 3.1486996 -0.72686285 1.1503263 -389.27669 0 431000 -389.27669 -389.27669 1.2812365 0.97355766 2.0318865 0.83826543 -389.27669 0 431100 -389.27669 -389.27669 0.0027611918 0.004104806 -0.0011949838 0.0053737532 -389.27669 0 431200 -389.27669 -389.27669 2.0389142e-05 1.9935399e-05 5.6979951e-05 -1.5747925e-05 -389.27669 0 431253 -389.27669 -389.27669 6.2435888e-09 -2.2069787e-08 -4.3758181e-08 8.4558735e-08 -389.27669 0 Loop time of 0.504024 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.273891998 -389.276692451 -389.276692451 Force two-norm initial, final = 0.595034 1.21189e-09 Force max component initial, final = 0.569505 3.52173e-10 Final line search alpha, max atom move = 1 3.52173e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39942 | 0.39942 | 0.39942 | 0.0 | 79.25 Neigh | 0.036533 | 0.036533 | 0.036533 | 0.0 | 7.25 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 3.44 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.05 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 431253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431253 -389.33156 -389.33156 -131.26455 42.155645 -5.7067852 -430.24252 -389.33156 0 431300 -389.3335 -389.3335 -12.711289 -8.4824279 28.858313 -58.509752 -389.3335 0 431400 -389.33359 -389.33359 2.4878174 2.3484415 0.86729238 4.2477183 -389.33359 0 431500 -389.33359 -389.33359 0.26724702 -0.57830214 0.18028357 1.1997596 -389.33359 0 431600 -389.33359 -389.33359 0.079837735 0.13169487 -0.028686709 0.13650505 -389.33359 0 431700 -389.33359 -389.33359 -0.0079776336 -0.0064333283 -0.08804318 0.070543608 -389.33359 0 431800 -389.33359 -389.33359 -6.7086075e-07 -0.00024450269 7.3269996e-05 0.00016922011 -389.33359 0 431831 -389.33359 -389.33359 -3.8580881e-06 -5.5363612e-06 -7.9778984e-06 1.9399953e-06 -389.33359 0 Loop time of 0.506635 on 1 procs for 578 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 = -389.331561139 -389.333589594 -389.333589594 Force two-norm initial, final = 0.534914 1.87118e-08 Force max component initial, final = 0.5184 9.60981e-09 Final line search alpha, max atom move = 1 9.60981e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3985 | 0.3985 | 0.3985 | 0.0 | 78.66 Neigh | 0.039895 | 0.039895 | 0.039895 | 0.0 | 7.87 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 3.48 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.12 Other | | 0.04989 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 431831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431831 -389.3708 -389.3708 -142.54033 -16.318913 -40.826792 -370.47529 -389.3708 0 431900 -389.37211 -389.37211 -12.972422 -4.9578018 -13.968656 -19.990809 -389.37211 0 432000 -389.37214 -389.37214 0.4184859 0.017297266 0.43850388 0.79965656 -389.37214 0 432100 -389.37214 -389.37214 -0.34472865 -0.26568121 -0.3726048 -0.39589995 -389.37214 0 432200 -389.37214 -389.37214 0.35057731 0.37035886 0.36730192 0.31407115 -389.37214 0 432300 -389.37214 -389.37214 0.033008956 0.059259518 0.019683701 0.020083649 -389.37214 0 432400 -389.37214 -389.37214 0.00025446546 0.00018107219 0.00054698556 3.533864e-05 -389.37214 0 432500 -389.37214 -389.37214 -1.9300953e-06 4.1490879e-06 -3.6779111e-06 -6.2614627e-06 -389.37214 0 432600 -389.37214 -389.37214 -2.5009997e-08 -3.5945588e-09 -2.0598683e-08 -5.0836748e-08 -389.37214 0 432700 -389.37214 -389.37214 -3.6992165e-09 1.8009183e-09 3.6711129e-09 -1.6569681e-08 -389.37214 0 432757 -389.37214 -389.37214 1.0149957e-09 6.0361831e-10 1.3515583e-09 1.0898104e-09 -389.37214 0 Loop time of 0.784507 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370796856 -389.372142504 -389.372142504 Force two-norm initial, final = 0.458081 2.55615e-12 Force max component initial, final = 0.446302 1.62772e-12 Final line search alpha, max atom move = 1 1.62772e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63816 | 0.63816 | 0.63816 | 0.0 | 81.35 Neigh | 0.039711 | 0.039711 | 0.039711 | 0.0 | 5.06 Comm | 0.026112 | 0.026112 | 0.026112 | 0.0 | 3.33 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.13 Other | | 0.07932 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 432757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432757 -389.39005 -389.39005 -135.70064 -63.39686 -68.906117 -274.79894 -389.39005 0 432800 -389.39055 -389.39055 6.027201 -1.8452476 -1.3480074 21.274858 -389.39055 0 432900 -389.39063 -389.39063 -5.7137287 -10.607028 -10.22121 3.6870512 -389.39063 0 433000 -389.39064 -389.39064 -1.5779094 -2.2025124 -2.1563976 -0.37481841 -389.39064 0 433100 -389.39064 -389.39064 -0.44988508 -0.065551641 -0.088751586 -1.195352 -389.39064 0 433200 -389.39064 -389.39064 0.037746406 0.081965111 0.055619742 -0.024345635 -389.39064 0 433300 -389.39064 -389.39064 0.029995877 -0.049995023 -0.014982221 0.15496488 -389.39064 0 433400 -389.39064 -389.39064 0.11656945 0.14652194 0.076593832 0.12659256 -389.39064 0 433500 -389.39064 -389.39064 -0.00052497502 0.00097676233 -0.00022843912 -0.0023232483 -389.39064 0 433600 -389.39064 -389.39064 0.00032788912 0.00019804678 0.00042085457 0.000364766 -389.39064 0 433700 -389.39064 -389.39064 -4.7735189e-05 -3.0030819e-05 -7.3735788e-05 -3.9438961e-05 -389.39064 0 433800 -389.39064 -389.39064 -6.4061702e-09 1.0664122e-08 -4.6746823e-08 1.686419e-08 -389.39064 0 433900 -389.39064 -389.39064 -9.1081409e-10 1.0326867e-08 -9.8307769e-10 -1.2076232e-08 -389.39064 0 433918 -389.39064 -389.39064 4.2791007e-09 3.9525063e-09 3.5165053e-09 5.3682904e-09 -389.39064 0 Loop time of 1.05161 on 1 procs for 1161 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 = -389.390051424 -389.390640414 -389.390640414 Force two-norm initial, final = 0.353041 9.37166e-12 Force max component initial, final = 0.330973 6.46644e-12 Final line search alpha, max atom move = 1 6.46644e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8028 | 0.8028 | 0.8028 | 0.0 | 76.34 Neigh | 0.11015 | 0.11015 | 0.11015 | 0.0 | 10.47 Comm | 0.037273 | 0.037273 | 0.037273 | 0.0 | 3.54 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.11 Other | | 0.09993 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 236 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433918 -389.38723 -389.38723 -90.781062 -95.790072 -82.420988 -94.132125 -389.38723 0 434000 -389.38729 -389.38729 -0.65900247 0.0071165371 -1.9829892 -0.0011347395 -389.38729 0 434100 -389.38729 -389.38729 -0.18136675 -0.26367337 -0.82160438 0.5411775 -389.38729 0 434200 -389.38729 -389.38729 -0.55072733 -0.46923337 -0.51169568 -0.67125295 -389.38729 0 434300 -389.38729 -389.38729 0.027581143 -0.035562122 0.065368409 0.052937142 -389.38729 0 434400 -389.38729 -389.38729 -0.00060885805 -0.0005762099 -0.00065208473 -0.00059827952 -389.38729 0 434500 -389.38729 -389.38729 3.1175243e-07 6.8336167e-07 4.1306406e-07 -1.6116845e-07 -389.38729 0 434600 -389.38729 -389.38729 -2.1437501e-08 -3.3070751e-08 -3.2526282e-10 -3.0916491e-08 -389.38729 0 434607 -389.38729 -389.38729 -1.8913487e-09 -2.1918339e-09 -2.0124033e-09 -1.4698088e-09 -389.38729 0 Loop time of 0.574239 on 1 procs for 689 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 = -389.387231769 -389.387292731 -389.387292731 Force two-norm initial, final = 0.191129 4.93798e-12 Force max component initial, final = 0.115348 2.63918e-12 Final line search alpha, max atom move = 1 2.63918e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48882 | 0.48882 | 0.48882 | 0.0 | 85.13 Neigh | 0.0053635 | 0.0053635 | 0.0053635 | 0.0 | 0.93 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 3.22 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.14 Other | | 0.06062 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 434607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434607 -389.36029 -389.36029 -44.497752 -132.48134 -86.870054 85.858143 -389.36029 0 434700 -389.36069 -389.36069 0.3306366 -0.28362007 0.13082256 1.1447073 -389.36069 0 434800 -389.36069 -389.36069 -0.12329831 -0.1560026 -0.17756985 -0.036322482 -389.36069 0 434900 -389.36069 -389.36069 -0.027075864 -0.043336246 -0.14539713 0.10750578 -389.36069 0 435000 -389.36069 -389.36069 0.013090156 0.027332848 -0.027349908 0.039287529 -389.36069 0 435100 -389.36069 -389.36069 -1.9139664e-05 1.72455e-05 -5.7220435e-05 -1.7444057e-05 -389.36069 0 435200 -389.36069 -389.36069 -1.0684201e-05 -1.1210073e-05 -1.0683318e-05 -1.0159212e-05 -389.36069 0 435300 -389.36069 -389.36069 8.7943969e-08 5.101786e-07 -6.0547999e-07 3.591333e-07 -389.36069 0 435400 -389.36069 -389.36069 -1.0364465e-08 -1.0636366e-08 -1.0555725e-08 -9.9013048e-09 -389.36069 0 435491 -389.36069 -389.36069 -5.2325111e-11 -8.6296955e-10 7.8739596e-10 -8.1401742e-11 -389.36069 0 Loop time of 0.757134 on 1 procs for 884 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 = -389.360292549 -389.360693936 -389.360693936 Force two-norm initial, final = 0.22973 2.3818e-12 Force max component initial, final = 0.159513 1.03917e-12 Final line search alpha, max atom move = 1 1.03917e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64361 | 0.64361 | 0.64361 | 0.0 | 85.01 Neigh | 0.0059612 | 0.0059612 | 0.0059612 | 0.0 | 0.79 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 3.28 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.13 Other | | 0.08155 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 435491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435491 -389.31233 -389.31233 17.364703 -108.20024 -71.08096 231.37531 -389.31233 0 435500 -389.31345 -389.31345 -3.809519 0.69534717 0.71363713 -12.837541 -389.31345 0 435600 -389.31357 -389.31357 0.89078878 -2.6020114 0.65514713 4.6192306 -389.31357 0 435700 -389.31357 -389.31357 0.070394339 0.13206109 0.10234644 -0.023224515 -389.31357 0 435800 -389.31357 -389.31357 0.03244777 0.027639517 0.1050799 -0.035376109 -389.31357 0 435854 -389.31357 -389.31357 0.00088674654 0.0039667271 0.004399978 -0.0057064655 -389.31357 0 Loop time of 0.326861 on 1 procs for 363 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 = -389.312328672 -389.313574976 -389.313574976 Force two-norm initial, final = 0.344074 1.00328e-05 Force max component initial, final = 0.27857 6.86857e-06 Final line search alpha, max atom move = 1 6.86857e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25932 | 0.25932 | 0.25932 | 0.0 | 79.34 Neigh | 0.023399 | 0.023399 | 0.023399 | 0.0 | 7.16 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 3.42 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.12 Other | | 0.03249 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 435854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435854 -389.24988 -389.24988 70.642546 -61.893248 -38.988809 312.80969 -389.24988 0 435900 -389.25199 -389.25199 4.9638985 10.108941 0.55047874 4.2322755 -389.25199 0 436000 -389.25201 -389.25201 -0.44018067 -0.61237392 -0.50134984 -0.20681824 -389.25201 0 436100 -389.25201 -389.25201 -0.091531006 -0.067647884 -0.055724682 -0.15122045 -389.25201 0 436200 -389.25201 -389.25201 -0.08318672 -0.13531918 -0.11019238 -0.004048603 -389.25201 0 436300 -389.25201 -389.25201 -0.015283794 0.056436979 -0.018391873 -0.083896489 -389.25201 0 436400 -389.25201 -389.25201 -0.00010937255 8.9838137e-05 -0.000103617 -0.00031433878 -389.25201 0 436500 -389.25201 -389.25201 -0.00013505256 -0.00011814313 -0.00013843393 -0.00014858061 -389.25201 0 436600 -389.25201 -389.25201 1.9453964e-07 -2.0344235e-08 3.779453e-07 2.2601786e-07 -389.25201 0 436669 -389.25201 -389.25201 -1.5317504e-09 4.9814098e-09 -1.0620639e-08 1.0439783e-09 -389.25201 0 Loop time of 0.660573 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249883567 -389.252011692 -389.252011692 Force two-norm initial, final = 0.422546 2.29847e-11 Force max component initial, final = 0.376626 1.27894e-11 Final line search alpha, max atom move = 1 1.27894e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55209 | 0.55209 | 0.55209 | 0.0 | 83.58 Neigh | 0.019737 | 0.019737 | 0.019737 | 0.0 | 2.99 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 3.26 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.12 Other | | 0.06619 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 436669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436669 -389.20188 -389.20188 137.77808 23.226528 59.222814 330.8849 -389.20188 0 436700 -389.20301 -389.20301 1.2945451 8.2219342 2.5837613 -6.9220602 -389.20301 0 436800 -389.20309 -389.20309 -0.42271111 0.075615449 0.71277346 -2.0565222 -389.20309 0 436900 -389.20309 -389.20309 0.034599939 0.15759667 -0.13332413 0.079527272 -389.20309 0 437000 -389.20309 -389.20309 -0.0043900507 0.063786203 0.067270812 -0.14422717 -389.20309 0 437100 -389.20309 -389.20309 0.0016566939 0.0092164256 -0.0012290169 -0.0030173269 -389.20309 0 437200 -389.20309 -389.20309 3.4227752e-06 -9.0706642e-07 7.2755089e-06 3.8998831e-06 -389.20309 0 437300 -389.20309 -389.20309 8.9289297e-08 1.0083396e-07 7.1626357e-08 9.5407573e-08 -389.20309 0 437400 -389.20309 -389.20309 -5.5214471e-10 3.15898e-09 -4.2659606e-09 -5.4945359e-10 -389.20309 0 437490 -389.20309 -389.20309 -1.7381035e-09 -1.3836994e-09 -2.0623868e-09 -1.7682241e-09 -389.20309 0 Loop time of 0.637141 on 1 procs for 821 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201876019 -389.203093255 -389.203093255 Force two-norm initial, final = 0.421008 4.11339e-12 Force max component initial, final = 0.398427 2.48382e-12 Final line search alpha, max atom move = 1 2.48382e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52873 | 0.52873 | 0.52873 | 0.0 | 82.98 Neigh | 0.024011 | 0.024011 | 0.024011 | 0.0 | 3.77 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 3.24 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.12 Other | | 0.06278 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 437490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437490 -389.12455 -389.12455 74.089818 -60.977787 -52.79881 336.04605 -389.12455 0 437500 -389.12709 -389.12709 -1.2650571 -10.863227 -2.9156896 9.9837448 -389.12709 0 437600 -389.12737 -389.12737 0.22896723 1.3160714 0.171723 -0.80089274 -389.12737 0 437700 -389.12737 -389.12737 0.45098868 1.0899059 -0.21105338 0.47411349 -389.12737 0 437800 -389.12737 -389.12737 0.023194251 -0.1655978 0.27119513 -0.036014584 -389.12737 0 437900 -389.12737 -389.12737 5.5616124e-05 -0.00087920834 -0.0096720066 0.010718063 -389.12737 0 438000 -389.12737 -389.12737 -8.87644e-05 0.0032606812 -0.00063537997 -0.0028915944 -389.12737 0 438078 -389.12737 -389.12737 -6.3873993e-06 -1.7934444e-06 1.4015315e-05 -3.1384069e-05 -389.12737 0 Loop time of 0.456213 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124546096 -389.127372199 -389.127372199 Force two-norm initial, final = 0.461749 4.19669e-08 Force max component initial, final = 0.404715 3.77892e-08 Final line search alpha, max atom move = 1 3.77892e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37923 | 0.37923 | 0.37923 | 0.0 | 83.13 Neigh | 0.017066 | 0.017066 | 0.017066 | 0.0 | 3.74 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 3.25 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.04441 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 438078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438078 -389.04906 -389.04906 128.85791 39.284197 -59.621939 406.91146 -389.04906 0 438100 -389.05227 -389.05227 18.953201 22.02334 25.508021 9.3282427 -389.05227 0 438200 -389.05247 -389.05247 -1.3770035 -1.0242546 -0.31253163 -2.7942244 -389.05247 0 438300 -389.05247 -389.05247 -0.051953429 -0.047323235 -0.062290205 -0.046246847 -389.05247 0 438400 -389.05247 -389.05247 -0.0027043429 -0.0019673653 -0.0030959967 -0.0030496667 -389.05247 0 438500 -389.05247 -389.05247 1.817092e-09 8.5859004e-09 3.5760588e-10 -3.4922302e-09 -389.05247 0 438600 -389.05247 -389.05247 4.2857973e-09 -4.4313568e-10 -1.3719491e-09 1.4672477e-08 -389.05247 0 438661 -389.05247 -389.05247 2.963272e-08 3.0062246e-08 2.592224e-08 3.2913674e-08 -389.05247 0 Loop time of 0.492087 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 = -389.049062918 -389.052470061 -389.052470061 Force two-norm initial, final = 0.539839 6.3427e-11 Force max component initial, final = 0.490121 3.96373e-11 Final line search alpha, max atom move = 1 3.96373e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39717 | 0.39717 | 0.39717 | 0.0 | 80.71 Neigh | 0.029736 | 0.029736 | 0.029736 | 0.0 | 6.04 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 3.35 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.12 Other | | 0.04799 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438661 -388.98172 -388.98172 172.90729 152.45679 -74.302176 440.56725 -388.98172 0 438700 -388.98488 -388.98488 -18.658424 -16.886906 -20.045589 -19.042779 -388.98488 0 438800 -388.98498 -388.98498 -0.28348236 -0.41931237 -0.090235103 -0.34089961 -388.98498 0 438900 -388.98498 -388.98498 -0.36563038 -0.16673814 -0.70188722 -0.22826579 -388.98498 0 439000 -388.98498 -388.98498 -0.30012381 -0.34728126 -0.44415285 -0.10893732 -388.98498 0 439100 -388.98498 -388.98498 -0.03532551 8.9864198e-05 -0.046849541 -0.059216853 -388.98498 0 439200 -388.98498 -388.98498 -0.050515149 -0.015423718 0.005069625 -0.14119136 -388.98498 0 439300 -388.98498 -388.98498 -0.0094604952 -0.0054909847 -0.016784707 -0.0061057937 -388.98498 0 439400 -388.98498 -388.98498 -0.0020105319 0.030943545 -0.035123171 -0.0018519699 -388.98498 0 439500 -388.98498 -388.98498 -1.98552e-05 -2.7622108e-05 0.00013109439 -0.00016303788 -388.98498 0 439600 -388.98498 -388.98498 4.2308142e-05 3.0809424e-05 5.6710796e-05 3.9404205e-05 -388.98498 0 439608 -388.98498 -388.98498 -3.7217933e-07 -1.3083928e-06 5.6724501e-07 -3.7539018e-07 -388.98498 0 Loop time of 0.742308 on 1 procs for 947 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 = -388.981719617 -388.984976373 -388.984976373 Force two-norm initial, final = 0.599481 1.48923e-08 Force max component initial, final = 0.530781 3.17404e-09 Final line search alpha, max atom move = 1 3.17404e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62084 | 0.62084 | 0.62084 | 0.0 | 83.64 Neigh | 0.022337 | 0.022337 | 0.022337 | 0.0 | 3.01 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 3.24 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.12 Other | | 0.07403 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 439608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439608 -388.92565 -388.92565 171.54718 199.92538 -87.986948 402.70312 -388.92565 0 439700 -388.92803 -388.92803 -5.1611745 -7.8717548 -7.1597723 -0.45199638 -388.92803 0 439800 -388.92804 -388.92804 -0.62644903 -1.340225 0.099469525 -0.63859159 -388.92804 0 439900 -388.92804 -388.92804 -0.63217261 -0.07284171 -0.17297483 -1.6507013 -388.92804 0 440000 -388.92804 -388.92804 0.8235716 0.77337948 0.78631011 0.91102522 -388.92804 0 440100 -388.92804 -388.92804 -0.0045870802 -0.0014344765 -0.0064654554 -0.0058613086 -388.92804 0 440161 -388.92804 -388.92804 0.0023137904 0.011568884 -0.0032733655 -0.0013541475 -388.92804 0 Loop time of 0.435071 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 = -388.925646679 -388.928039307 -388.928039307 Force two-norm initial, final = 0.57186 1.49153e-05 Force max component initial, final = 0.485322 1.39439e-05 Final line search alpha, max atom move = 1 1.39439e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34738 | 0.34738 | 0.34738 | 0.0 | 79.84 Neigh | 0.031985 | 0.031985 | 0.031985 | 0.0 | 7.35 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 3.36 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.11 Other | | 0.04048 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 81 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 : 440161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440161 -388.8808 -388.8808 111.86535 125.78082 -95.246535 305.06176 -388.8808 0 440200 -388.88195 -388.88195 -11.994764 -19.798521 15.369433 -31.555204 -388.88195 0 440300 -388.88203 -388.88203 2.6299704 5.6130687 4.5455757 -2.268733 -388.88203 0 440400 -388.88204 -388.88204 0.71841223 -0.58175604 0.081030414 2.6559623 -388.88204 0 440500 -388.88204 -388.88204 -0.071247981 -0.16091081 -0.19417605 0.14134292 -388.88204 0 440600 -388.88204 -388.88204 0.0068651935 0.01095056 0.0080954371 0.0015495831 -388.88204 0 440700 -388.88204 -388.88204 4.6241252e-05 4.9822253e-05 4.4069724e-05 4.483178e-05 -388.88204 0 440800 -388.88204 -388.88204 -1.318931e-06 -8.0161884e-07 -1.286462e-06 -1.868712e-06 -388.88204 0 440900 -388.88204 -388.88204 -7.7272552e-10 -3.211511e-10 -5.8277985e-10 -1.4142456e-09 -388.88204 0 440967 -388.88204 -388.88204 2.397666e-09 5.7471392e-09 3.06464e-10 1.1393949e-09 -388.88204 0 Loop time of 0.668154 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.880804544 -388.88203627 -388.88203627 Force two-norm initial, final = 0.42538 7.32454e-12 Force max component initial, final = 0.367773 6.92923e-12 Final line search alpha, max atom move = 1 6.92923e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54496 | 0.54496 | 0.54496 | 0.0 | 81.56 Neigh | 0.034321 | 0.034321 | 0.034321 | 0.0 | 5.14 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 3.30 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.06582 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 440967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440967 -388.84731 -388.84731 48.576799 -2.5270583 -77.660043 225.9175 -388.84731 0 441000 -388.84778 -388.84778 -4.4151086 -4.4751887 -4.4075535 -4.3625835 -388.84778 0 441100 -388.84784 -388.84784 -0.50166145 -0.24831536 -0.57859113 -0.67807785 -388.84784 0 441200 -388.84784 -388.84784 -0.18650864 -0.4009642 0.11823099 -0.27679271 -388.84784 0 441300 -388.84784 -388.84784 -0.031350617 0.050739301 -0.055493268 -0.089297885 -388.84784 0 441400 -388.84784 -388.84784 2.5060978e-05 0.001343496 -0.0010218491 -0.00024646392 -388.84784 0 441500 -388.84784 -388.84784 8.9162587e-07 6.5067647e-06 4.5363306e-06 -8.3682177e-06 -388.84784 0 441600 -388.84784 -388.84784 3.3000277e-07 3.6045191e-07 2.8395757e-07 3.4559883e-07 -388.84784 0 441700 -388.84784 -388.84784 -2.1339895e-09 -4.9350111e-09 -9.8622652e-10 -4.8073074e-10 -388.84784 0 441742 -388.84784 -388.84784 -4.4076e-09 -4.7946556e-09 -4.367811e-09 -4.0603333e-09 -388.84784 0 Loop time of 0.615737 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847305094 -388.847839671 -388.847839671 Force two-norm initial, final = 0.292872 1.21617e-11 Force max component initial, final = 0.272426 5.78259e-12 Final line search alpha, max atom move = 1 5.78259e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51947 | 0.51947 | 0.51947 | 0.0 | 84.37 Neigh | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.15 Comm | 0.019695 | 0.019695 | 0.019695 | 0.0 | 3.20 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.13 Other | | 0.0624 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 441742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441742 -388.82804 -388.82804 34.508707 -54.64022 -45.55707 203.72341 -388.82804 0 441800 -388.82834 -388.82834 -0.12250248 2.3170416 -0.61426792 -2.0702812 -388.82834 0 441900 -388.82835 -388.82835 -0.81417063 -0.49679491 -0.5962267 -1.3494903 -388.82835 0 442000 -388.82835 -388.82835 -0.28710678 -0.35370978 -0.35088543 -0.15672513 -388.82835 0 442100 -388.82835 -388.82835 -0.0079918473 0.00049487515 -0.020190961 -0.0042794562 -388.82835 0 442200 -388.82835 -388.82835 -1.1952159e-05 0.00035264512 -0.00016655216 -0.00022194944 -388.82835 0 442300 -388.82835 -388.82835 -1.6279165e-07 -1.9323564e-08 -3.4734793e-07 -1.2170345e-07 -388.82835 0 442400 -388.82835 -388.82835 -1.0057632e-09 -9.2670439e-10 -5.0622162e-10 -1.5843637e-09 -388.82835 0 442412 -388.82835 -388.82835 -1.2187419e-09 -1.8618985e-09 -8.5538863e-10 -9.3893852e-10 -388.82835 0 Loop time of 0.571396 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 = -388.828043513 -388.828353562 -388.828353562 Force two-norm initial, final = 0.261743 4.5282e-12 Force max component initial, final = 0.245698 2.24597e-12 Final line search alpha, max atom move = 1 2.24597e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47873 | 0.47873 | 0.47873 | 0.0 | 83.78 Neigh | 0.013866 | 0.013866 | 0.013866 | 0.0 | 2.43 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 3.22 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.05953 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 442412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442412 -388.8256 -388.8256 104.86896 61.063375 5.8048721 247.73865 -388.8256 0 442500 -388.826 -388.826 0.25717659 -0.8396698 0.57181518 1.0393844 -388.826 0 442600 -388.826 -388.826 0.11238533 -0.39660578 0.41359185 0.32016991 -388.826 0 442700 -388.826 -388.826 0.00088357506 0.00033150933 7.1816619e-05 0.0022473992 -388.826 0 442800 -388.826 -388.826 1.4513569e-05 0.00019979808 -0.00016779027 1.1532898e-05 -388.826 0 442900 -388.826 -388.826 -3.8878162e-10 -3.5881987e-08 6.5898476e-10 3.4056658e-08 -388.826 0 442935 -388.826 -388.826 -1.3643786e-07 -7.7919747e-08 -1.4301103e-07 -1.883828e-07 -388.826 0 Loop time of 0.456028 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825596462 -388.82600132 -388.82600132 Force two-norm initial, final = 0.309311 3.01074e-10 Force max component initial, final = 0.298815 2.27199e-10 Final line search alpha, max atom move = 1 2.27199e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37142 | 0.37142 | 0.37142 | 0.0 | 81.45 Neigh | 0.02269 | 0.02269 | 0.02269 | 0.0 | 4.98 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 3.46 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.13 Other | | 0.04547 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 442935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442935 -388.84047 -388.84047 164.47748 173.77761 56.128827 263.52601 -388.84047 0 443000 -388.84086 -388.84086 3.2463986 1.8227341 4.8093967 3.107065 -388.84086 0 443100 -388.8409 -388.8409 5.8159671 8.7120833 4.2669886 4.4688293 -388.8409 0 443200 -388.8409 -388.8409 1.1806559 0.17615512 1.5916171 1.7741954 -388.8409 0 443300 -388.84091 -388.84091 1.1506185 1.0674453 1.1554817 1.2289285 -388.84091 0 443400 -388.84091 -388.84091 -0.0015894738 -0.043758705 0.062344203 -0.023353919 -388.84091 0 443500 -388.84091 -388.84091 -4.0340145e-07 -2.0668486e-06 -2.5859301e-06 3.4425743e-06 -388.84091 0 443600 -388.84091 -388.84091 1.3688852e-07 6.5937822e-07 7.9249102e-08 -3.2796176e-07 -388.84091 0 443700 -388.84091 -388.84091 -4.311303e-09 7.4256525e-09 -1.5787824e-08 -4.5717373e-09 -388.84091 0 443770 -388.84091 -388.84091 3.5019102e-09 4.1645547e-09 3.4152244e-09 2.9259515e-09 -388.84091 0 Loop time of 0.675844 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.840470742 -388.840905717 -388.840905717 Force two-norm initial, final = 0.387985 8.04769e-12 Force max component initial, final = 0.317922 5.02495e-12 Final line search alpha, max atom move = 1 5.02495e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56028 | 0.56028 | 0.56028 | 0.0 | 82.90 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 3.69 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 3.39 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.12 Other | | 0.06673 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 443770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443770 -388.86917 -388.86917 101.40116 78.535935 81.131405 144.53614 -388.86917 0 443800 -388.86928 -388.86928 -0.084875158 1.3634142 -2.5489039 0.93086421 -388.86928 0 443900 -388.86929 -388.86929 0.011644781 0.029620196 -0.047676014 0.052990162 -388.86929 0 444000 -388.86929 -388.86929 -0.0036405727 -0.0039987501 -0.0032521885 -0.0036707795 -388.86929 0 444100 -388.86929 -388.86929 -0.00036588103 -0.00028251137 -0.00041253997 -0.00040259173 -388.86929 0 444200 -388.86929 -388.86929 4.2336497e-08 -1.4389939e-07 -1.1904673e-08 2.8281355e-07 -388.86929 0 444289 -388.86929 -388.86929 9.8587024e-09 6.7829673e-09 1.1361878e-08 1.1431262e-08 -388.86929 0 Loop time of 0.439271 on 1 procs for 519 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 = -388.869166605 -388.869293426 -388.869293426 Force two-norm initial, final = 0.223324 2.50142e-11 Force max component initial, final = 0.174419 1.37949e-11 Final line search alpha, max atom move = 1 1.37949e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35992 | 0.35992 | 0.35992 | 0.0 | 81.94 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 4.49 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 3.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.12 Other | | 0.04392 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 444289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444289 -388.90619 -388.90619 -4.2715523 -90.923249 92.96117 -14.852578 -388.90619 0 444300 -388.90649 -388.90649 1.3167701 5.2724269 5.9416489 -7.2637657 -388.90649 0 444400 -388.9065 -388.9065 0.67858383 1.5163678 1.2503016 -0.73091786 -388.9065 0 444500 -388.9065 -388.9065 0.10788981 0.041689278 0.11881441 0.16316574 -388.9065 0 444600 -388.9065 -388.9065 -0.0022947481 -0.0023693225 -0.0081120821 0.0035971603 -388.9065 0 444700 -388.9065 -388.9065 -1.0901935e-08 1.9424071e-05 -1.9876746e-05 4.1996993e-07 -388.9065 0 444800 -388.9065 -388.9065 -4.8952649e-11 6.4030341e-09 -2.009604e-09 -4.540288e-09 -388.9065 0 444898 -388.9065 -388.9065 -5.9469176e-10 -1.2784528e-09 -1.6401668e-10 -3.4160584e-10 -388.9065 0 Loop time of 0.474401 on 1 procs for 609 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 = -388.906191225 -388.90650186 -388.90650186 Force two-norm initial, final = 0.170362 3.29444e-12 Force max component initial, final = 0.112197 1.54319e-12 Final line search alpha, max atom move = 1 1.54319e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40187 | 0.40187 | 0.40187 | 0.0 | 84.71 Neigh | 0.0082893 | 0.0082893 | 0.0082893 | 0.0 | 1.75 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 3.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.04761 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 444898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444898 -388.94947 -388.94947 -98.203197 -198.03141 93.060113 -189.6383 -388.94947 0 444900 -388.94956 -388.94956 -17.597209 -2.5824945 -51.747051 1.5379181 -388.94956 0 445000 -388.95067 -388.95067 2.9640974 2.126018 5.6294784 1.1367957 -388.95067 0 445100 -388.95067 -388.95067 -0.083502097 -0.10263734 0.042549495 -0.19041845 -388.95067 0 445200 -388.95067 -388.95067 0.031642325 0.14728861 0.058865864 -0.1112275 -388.95067 0 445246 -388.95067 -388.95067 0.01383111 0.016789077 0.0082660972 0.016438156 -388.95067 0 Loop time of 0.289304 on 1 procs for 348 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 = -388.949470194 -388.950673927 -388.950673927 Force two-norm initial, final = 0.365144 3.39603e-05 Force max component initial, final = 0.238997 2.02632e-05 Final line search alpha, max atom move = 1 2.02632e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23827 | 0.23827 | 0.23827 | 0.0 | 82.36 Neigh | 0.011894 | 0.011894 | 0.011894 | 0.0 | 4.11 Comm | 0.0099528 | 0.0099528 | 0.0099528 | 0.0 | 3.44 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.12 Other | | 0.02875 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 445246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445246 -389.00069 -389.00069 -151.14302 -212.87347 86.070394 -326.62599 -389.00069 0 445300 -389.00302 -389.00302 5.5776257 5.3832687 -2.0944556 13.444064 -389.00302 0 445400 -389.00311 -389.00311 -10.871224 -10.734479 -11.38827 -10.490922 -389.00311 0 445500 -389.00311 -389.00311 -0.6510798 -1.1117904 -1.1149561 0.27350713 -389.00311 0 445600 -389.00311 -389.00311 -0.5955646 -1.2859758 -0.85921292 0.35849494 -389.00311 0 445700 -389.00311 -389.00311 -0.14535816 -0.04945677 -0.14292268 -0.24369504 -389.00311 0 445800 -389.00311 -389.00311 0.0047470737 0.0049728453 0.0033149941 0.0059533816 -389.00311 0 445900 -389.00311 -389.00311 -0.00018187047 -0.0001662724 -0.00020127919 -0.00017805982 -389.00311 0 446000 -389.00311 -389.00311 -6.9935993e-09 -2.4675884e-08 2.2606627e-08 -1.8911541e-08 -389.00311 0 446100 -389.00311 -389.00311 6.6821936e-10 1.971749e-09 5.1202719e-10 -4.7911811e-10 -389.00311 0 446178 -389.00311 -389.00311 -5.025083e-09 -3.5908576e-09 -7.8644358e-09 -3.6199556e-09 -389.00311 0 Loop time of 0.817786 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000689221 -389.003114676 -389.003114676 Force two-norm initial, final = 0.502555 1.19228e-11 Force max component initial, final = 0.394107 9.48318e-12 Final line search alpha, max atom move = 1 9.48318e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63026 | 0.63026 | 0.63026 | 0.0 | 77.07 Neigh | 0.081105 | 0.081105 | 0.081105 | 0.0 | 9.92 Comm | 0.029661 | 0.029661 | 0.029661 | 0.0 | 3.63 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.11 Other | | 0.07565 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 180 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 : 446178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446178 -389.06145 -389.06145 -151.25002 -142.74022 75.535524 -386.54537 -389.06145 0 446200 -389.06433 -389.06433 4.9633284 -6.7155255 8.5407518 13.064759 -389.06433 0 446300 -389.06455 -389.06455 -9.3078356 -1.8157322 -6.2558558 -19.851919 -389.06455 0 446400 -389.06458 -389.06458 2.1503344 4.8537685 4.1107295 -2.5134948 -389.06458 0 446500 -389.06458 -389.06458 3.6109041 3.1543909 3.3656133 4.3127082 -389.06458 0 446600 -389.06458 -389.06458 -1.0504364 -2.001858 -0.4207343 -0.72871694 -389.06458 0 446700 -389.06458 -389.06458 -0.008523269 -0.01738703 -0.010150422 0.0019676447 -389.06458 0 446800 -389.06458 -389.06458 -2.4271864e-05 -0.00019497061 5.9227876e-05 6.2927145e-05 -389.06458 0 446900 -389.06458 -389.06458 3.0792939e-06 -4.3638941e-05 9.9889198e-05 -4.7012376e-05 -389.06458 0 447000 -389.06458 -389.06458 6.9932732e-09 1.1320419e-08 -1.6624515e-09 1.1321852e-08 -389.06458 0 447100 -389.06458 -389.06458 1.2897056e-08 1.4206613e-08 1.0948574e-08 1.3535982e-08 -389.06458 0 447110 -389.06458 -389.06458 3.0090026e-08 3.3842998e-08 2.0471083e-08 3.5955999e-08 -389.06458 0 Loop time of 0.862399 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061445358 -389.064581868 -389.064581868 Force two-norm initial, final = 0.531473 6.57755e-11 Force max component initial, final = 0.46626 4.33774e-11 Final line search alpha, max atom move = 1 4.33774e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.632 | 0.632 | 0.632 | 0.0 | 73.28 Neigh | 0.1204 | 0.1204 | 0.1204 | 0.0 | 13.96 Comm | 0.032319 | 0.032319 | 0.032319 | 0.0 | 3.75 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.11 Other | | 0.07651 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 266 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447110 -389.1299 -389.1299 -147.17272 -78.145054 60.288051 -423.66115 -389.1299 0 447200 -389.13332 -389.13332 -29.464603 -24.834819 -44.103808 -19.45518 -389.13332 0 447300 -389.13333 -389.13333 -1.1648973 -0.90796227 -1.5953585 -0.99137123 -389.13333 0 447400 -389.13333 -389.13333 -0.024731313 -0.011479385 -0.046745544 -0.015969009 -389.13333 0 447500 -389.13333 -389.13333 3.8906309e-05 -0.00020285226 0.00039866758 -7.909639e-05 -389.13333 0 447600 -389.13333 -389.13333 9.2075714e-05 0.00013994756 7.7431288e-05 5.8848298e-05 -389.13333 0 447700 -389.13333 -389.13333 -1.0110892e-07 -2.2423595e-07 -3.3761022e-08 -4.5329792e-08 -389.13333 0 447792 -389.13333 -389.13333 9.6702513e-10 8.2331921e-09 7.9089057e-09 -1.3241022e-08 -389.13333 0 Loop time of 0.544128 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129896189 -389.133333776 -389.133333776 Force two-norm initial, final = 0.553427 2.26308e-11 Force max component initial, final = 0.510876 1.59704e-11 Final line search alpha, max atom move = 1 1.59704e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44207 | 0.44207 | 0.44207 | 0.0 | 81.24 Neigh | 0.030137 | 0.030137 | 0.030137 | 0.0 | 5.54 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 3.47 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.11 Other | | 0.0523 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 447792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447792 -389.20033 -389.20033 -135.24527 -9.6860827 40.744611 -436.79433 -389.20033 0 447800 -389.20258 -389.20258 102.68661 57.280112 41.373429 209.40628 -389.20258 0 447900 -389.20349 -389.20349 0.1470245 -2.4811306 -2.2387686 5.1609727 -389.20349 0 448000 -389.20349 -389.20349 -0.17154816 0.63271669 0.79071383 -1.938075 -389.20349 0 448100 -389.20349 -389.20349 1.2642453 1.162387 1.2434162 1.3869327 -389.20349 0 448200 -389.20349 -389.20349 -0.22844678 -0.19329736 -0.25292822 -0.23911477 -389.20349 0 448300 -389.20349 -389.20349 0.0010077962 -0.001854958 -2.7515896e-05 0.0049058624 -389.20349 0 448400 -389.20349 -389.20349 0.0056008273 0.0056367542 0.0061124895 0.0050532383 -389.20349 0 448500 -389.20349 -389.20349 -4.8929169e-07 1.5502481e-05 1.1620815e-05 -2.8591171e-05 -389.20349 0 448600 -389.20349 -389.20349 3.6448459e-09 -1.0685033e-08 2.3341604e-08 -1.7220334e-09 -389.20349 0 448700 -389.20349 -389.20349 -4.7033778e-09 -4.7547201e-09 -8.1230138e-09 -1.2323996e-09 -389.20349 0 448705 -389.20349 -389.20349 7.0585593e-10 1.8180485e-09 2.4278018e-09 -2.1282825e-09 -389.20349 0 Loop time of 0.737978 on 1 procs for 913 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 = -389.200333392 -389.203490953 -389.203490953 Force two-norm initial, final = 0.55483 5.30724e-12 Force max component initial, final = 0.526574 2.92562e-12 Final line search alpha, max atom move = 1 2.92562e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60192 | 0.60192 | 0.60192 | 0.0 | 81.56 Neigh | 0.039453 | 0.039453 | 0.039453 | 0.0 | 5.35 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 3.32 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.07105 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 100 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 : 448705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448705 -389.26545 -389.26545 -111.4358 53.032277 35.869502 -423.20917 -389.26545 0 448800 -389.26787 -389.26787 -1.152185 0.098067738 -20.05205 16.497427 -389.26787 0 448900 -389.26788 -389.26788 0.039061499 0.061382373 0.10263727 -0.046835147 -389.26788 0 449000 -389.26788 -389.26788 0.026579378 0.020282656 0.01874304 0.040712437 -389.26788 0 449100 -389.26788 -389.26788 0.00036803559 0.00039689787 -0.0011447425 0.0018519514 -389.26788 0 449200 -389.26788 -389.26788 -6.458486e-07 -6.6660347e-07 -5.5797936e-07 -7.1296297e-07 -389.26788 0 449300 -389.26788 -389.26788 1.0885515e-08 1.0896555e-08 1.2915257e-08 8.8447317e-09 -389.26788 0 449400 -389.26788 -389.26788 6.5078772e-10 1.0628396e-09 4.1751755e-10 4.72006e-10 -389.26788 0 449467 -389.26788 -389.26788 1.3571973e-09 1.2223498e-09 1.2637321e-09 1.5855099e-09 -389.26788 0 Loop time of 0.620011 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265448215 -389.267875328 -389.267875328 Force two-norm initial, final = 0.534628 2.97087e-12 Force max component initial, final = 0.510082 1.91167e-12 Final line search alpha, max atom move = 1 1.91167e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50531 | 0.50531 | 0.50531 | 0.0 | 81.50 Neigh | 0.033704 | 0.033704 | 0.033704 | 0.0 | 5.44 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 3.28 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.11 Other | | 0.0598 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 449467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449467 -389.3178 -389.3178 -87.676978 91.542878 22.937667 -377.51148 -389.3178 0 449500 -389.31924 -389.31924 -57.222747 -50.490891 -55.550527 -65.626821 -389.31924 0 449600 -389.31937 -389.31937 -1.317575 -0.82514315 -1.3485867 -1.778995 -389.31937 0 449700 -389.31937 -389.31937 -2.21668 -1.5683736 -1.3379628 -3.7437036 -389.31937 0 449800 -389.31937 -389.31937 -0.81850546 -0.6773358 -0.67161695 -1.1065636 -389.31937 0 449900 -389.31937 -389.31937 -0.0014147657 0.030212898 -0.0003780965 -0.034079099 -389.31937 0 450000 -389.31937 -389.31937 -0.0026862084 -0.0030819877 -0.0023367078 -0.0026399298 -389.31937 0 450100 -389.31937 -389.31937 1.7036537e-06 2.5597549e-06 1.1306191e-06 1.4205872e-06 -389.31937 0 450200 -389.31937 -389.31937 -5.1111043e-08 -5.1186628e-08 -5.2889401e-08 -4.9257102e-08 -389.31937 0 450300 -389.31937 -389.31937 5.1959699e-10 1.6546553e-09 -8.7266979e-09 8.6308336e-09 -389.31937 0 450316 -389.31937 -389.31937 -1.7022798e-08 -1.4391713e-08 -7.4082415e-09 -2.9268441e-08 -389.31937 0 Loop time of 0.647031 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317799164 -389.319372903 -389.319372903 Force two-norm initial, final = 0.480063 4.04027e-11 Force max component initial, final = 0.454924 3.52835e-11 Final line search alpha, max atom move = 1 3.52835e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53439 | 0.53439 | 0.53439 | 0.0 | 82.59 Neigh | 0.028725 | 0.028725 | 0.028725 | 0.0 | 4.44 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 3.27 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.11 Other | | 0.06182 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 450316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450316 -389.35216 -389.35216 -88.080128 55.78322 -6.0715335 -313.95207 -389.35216 0 450400 -389.35302 -389.35302 4.5121313 1.928746 11.483681 0.12396642 -389.35302 0 450500 -389.35302 -389.35302 -0.44010248 0.82416286 0.062329455 -2.2067998 -389.35302 0 450600 -389.35302 -389.35302 -0.64998462 -0.19166289 -1.1363701 -0.62192087 -389.35302 0 450700 -389.35303 -389.35303 0.044919479 0.015087959 0.062221282 0.057449197 -389.35303 0 450800 -389.35303 -389.35303 5.5100543e-05 0.0014585004 -0.00022901219 -0.0010641866 -389.35303 0 450900 -389.35303 -389.35303 -0.00014364062 -0.00021382053 -4.8519588e-05 -0.00016858175 -389.35303 0 451000 -389.35303 -389.35303 2.4806116e-07 8.9182367e-08 -9.8042895e-07 1.6354301e-06 -389.35303 0 451100 -389.35303 -389.35303 -5.6290221e-08 -7.9279088e-08 -5.0581646e-08 -3.9009929e-08 -389.35303 0 451113 -389.35303 -389.35303 -4.088013e-09 -8.3892663e-09 -8.0492427e-09 4.1744699e-09 -389.35303 0 Loop time of 0.653722 on 1 procs for 797 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 = -389.352156041 -389.353025151 -389.353025151 Force two-norm initial, final = 0.389719 1.62189e-11 Force max component initial, final = 0.37828 1.01047e-11 Final line search alpha, max atom move = 1 1.01047e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54606 | 0.54606 | 0.54606 | 0.0 | 83.53 Neigh | 0.020016 | 0.020016 | 0.020016 | 0.0 | 3.06 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 3.23 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.12 Other | | 0.06557 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 451113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451113 -389.36672 -389.36672 -89.925525 1.228595 -34.952893 -236.05228 -389.36672 0 451200 -389.36705 -389.36705 -1.5323563 -6.9017553 6.7056936 -4.4010072 -389.36705 0 451300 -389.36707 -389.36707 1.7209474 1.8401128 0.9491784 2.3735508 -389.36707 0 451400 -389.36707 -389.36707 -0.58146166 0.044931314 -0.69668955 -1.0926267 -389.36707 0 451500 -389.36707 -389.36707 0.026635415 0.015387586 -0.0063486533 0.070867313 -389.36707 0 451600 -389.36707 -389.36707 3.6450165e-07 -9.9394963e-07 1.2359176e-06 8.5153697e-07 -389.36707 0 451700 -389.36707 -389.36707 -2.6942696e-08 -1.485428e-07 4.7012056e-08 2.0702656e-08 -389.36707 0 451793 -389.36707 -389.36707 2.3900481e-09 -1.942e-09 -2.2839292e-09 1.1396074e-08 -389.36707 0 Loop time of 0.57364 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 = -389.366719265 -389.367070059 -389.367070059 Force two-norm initial, final = 0.289177 1.52181e-11 Force max component initial, final = 0.28438 1.37315e-11 Final line search alpha, max atom move = 1 1.37315e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45432 | 0.45432 | 0.45432 | 0.0 | 79.20 Neigh | 0.044438 | 0.044438 | 0.044438 | 0.0 | 7.75 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 3.41 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.11 Other | | 0.05459 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 451793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451793 -389.36035 -389.36035 -78.909836 -45.250757 -61.419942 -130.05881 -389.36035 0 451800 -389.36041 -389.36041 -17.221164 -9.8339012 -43.135754 1.3061635 -389.36041 0 451900 -389.36045 -389.36045 -0.49726557 -0.91995342 -0.035288238 -0.53655505 -389.36045 0 452000 -389.36045 -389.36045 0.00044427851 0.0023160447 -0.0015745086 0.00059129946 -389.36045 0 452100 -389.36045 -389.36045 0.00063220294 0.00055325251 0.00087075143 0.00047260488 -389.36045 0 452200 -389.36045 -389.36045 7.8964957e-07 -9.76463e-05 -2.5505298e-05 0.00012552055 -389.36045 0 452300 -389.36045 -389.36045 -3.859351e-09 1.5235817e-08 -3.4787579e-08 7.9737085e-09 -389.36045 0 452322 -389.36045 -389.36045 -5.2028765e-09 -4.6245848e-09 -4.6197182e-09 -6.3643266e-09 -389.36045 0 Loop time of 0.415613 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360346851 -389.360452155 -389.360452155 Force two-norm initial, final = 0.183933 1.30056e-11 Force max component initial, final = 0.156666 7.66647e-12 Final line search alpha, max atom move = 1 7.66647e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35282 | 0.35282 | 0.35282 | 0.0 | 84.89 Neigh | 0.0073946 | 0.0073946 | 0.0073946 | 0.0 | 1.78 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 3.17 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.12 Other | | 0.04157 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452322 -389.33124 -389.33124 -45.767245 -91.521667 -78.192999 32.41293 -389.33124 0 452400 -389.33161 -389.33161 -0.31171023 -0.51477089 -0.45586548 0.035505668 -389.33161 0 452500 -389.33161 -389.33161 -0.048943834 0.017050254 -0.16068679 -0.0031949658 -389.33161 0 452600 -389.33161 -389.33161 -0.028156055 -0.012226196 -0.019192553 -0.053049415 -389.33161 0 452700 -389.33161 -389.33161 9.5263512e-06 -0.00045760218 5.8469389e-05 0.00042771185 -389.33161 0 452800 -389.33161 -389.33161 2.1257924e-06 2.1288694e-06 2.1305408e-06 2.1179671e-06 -389.33161 0 452900 -389.33161 -389.33161 5.3297445e-09 5.0911618e-09 8.765324e-09 2.1327476e-09 -389.33161 0 452957 -389.33161 -389.33161 1.635605e-09 -5.1413547e-09 -8.0836033e-09 1.8131773e-08 -389.33161 0 Loop time of 0.498542 on 1 procs for 635 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 = -389.331235617 -389.331611023 -389.331611023 Force two-norm initial, final = 0.169364 2.48366e-11 Force max component initial, final = 0.110234 2.18357e-11 Final line search alpha, max atom move = 1 2.18357e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42532 | 0.42532 | 0.42532 | 0.0 | 85.31 Neigh | 0.0066726 | 0.0066726 | 0.0066726 | 0.0 | 1.34 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 3.13 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.05017 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 452957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452957 -389.28059 -389.28059 -11.276699 -121.11878 -85.076486 172.36517 -389.28059 0 453000 -389.28168 -389.28168 5.5621708 5.605198 0.19850496 10.882809 -389.28168 0 453100 -389.28169 -389.28169 -0.30551855 -0.74501986 -0.46752865 0.29599287 -389.28169 0 453200 -389.28169 -389.28169 -0.33399346 -0.91191683 -0.59020324 0.5001397 -389.28169 0 453300 -389.28169 -389.28169 -0.11636606 -0.12100632 -0.2142534 -0.013838455 -389.28169 0 453400 -389.28169 -389.28169 0.25881422 0.21429313 0.268824 0.29332553 -389.28169 0 453500 -389.28169 -389.28169 0.0031316151 0.0052305595 0.0068060486 -0.0026417627 -389.28169 0 453600 -389.28169 -389.28169 2.4820248e-06 2.9001292e-05 -2.0213564e-05 -1.3416536e-06 -389.28169 0 453700 -389.28169 -389.28169 -1.1368906e-08 -5.1363519e-08 1.5650989e-07 -1.3925309e-07 -389.28169 0 453800 -389.28169 -389.28169 5.0074642e-09 9.0077332e-09 2.1834876e-09 3.8311719e-09 -389.28169 0 453801 -389.28169 -389.28169 -1.277518e-09 1.309189e-09 -3.1396394e-09 -2.0021035e-09 -389.28169 0 Loop time of 0.656019 on 1 procs for 844 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 = -389.280591517 -389.281689931 -389.281689931 Force two-norm initial, final = 0.301532 5.71967e-12 Force max component initial, final = 0.207594 3.78153e-12 Final line search alpha, max atom move = 1 3.78153e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55567 | 0.55567 | 0.55567 | 0.0 | 84.70 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 1.93 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 3.21 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.12 Other | | 0.06567 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 453801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453801 -389.21328 -389.21328 21.938706 -115.49597 -81.049471 262.36156 -389.21328 0 453900 -389.21521 -389.21521 -2.5536454 -3.4281052 -1.6290605 -2.6037704 -389.21521 0 454000 -389.21522 -389.21522 -0.48713092 -1.8399642 1.8653319 -1.4867605 -389.21522 0 454100 -389.21522 -389.21522 0.30523096 0.32605028 0.25582819 0.33381441 -389.21522 0 454200 -389.21522 -389.21522 -0.049344458 0.071225791 0.04414054 -0.26339971 -389.21522 0 454255 -389.21522 -389.21522 -0.00019737514 -0.0016555526 0.0016033862 -0.00053995897 -389.21522 0 Loop time of 0.391138 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213280374 -389.215216883 -389.215216883 Force two-norm initial, final = 0.395844 6.94629e-06 Force max component initial, final = 0.315981 1.99436e-06 Final line search alpha, max atom move = 1 1.99436e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31312 | 0.31312 | 0.31312 | 0.0 | 80.05 Neigh | 0.025003 | 0.025003 | 0.025003 | 0.0 | 6.39 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 3.42 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.12 Other | | 0.0391 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454255 -389.13589 -389.13589 52.416451 -96.25063 -63.509586 317.00957 -389.13589 0 454300 -389.13857 -389.13857 0.74609125 4.9450414 -1.3289051 -1.3778626 -389.13857 0 454400 -389.1386 -389.1386 1.2518437 0.33522012 -0.82498179 4.2452928 -389.1386 0 454500 -389.1386 -389.1386 -0.60916724 0.12754185 -0.95822373 -0.99681983 -389.1386 0 454600 -389.1386 -389.1386 0.91869454 1.0119939 0.85935735 0.88473238 -389.1386 0 454700 -389.1386 -389.1386 0.0032202372 0.001991523 0.0026189637 0.0050502248 -389.1386 0 454788 -389.1386 -389.1386 0.0005527307 0.00076121364 -0.0038921927 0.0047891712 -389.1386 0 Loop time of 0.42391 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13589244 -389.13859751 -389.13859751 Force two-norm initial, final = 0.451344 7.54095e-06 Force max component initial, final = 0.381809 5.76674e-06 Final line search alpha, max atom move = 1 5.76674e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34416 | 0.34416 | 0.34416 | 0.0 | 81.19 Neigh | 0.024781 | 0.024781 | 0.024781 | 0.0 | 5.85 Comm | 0.014034 | 0.014034 | 0.014034 | 0.0 | 3.31 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.12 Other | | 0.04034 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 454788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454788 -389.0568 -389.0568 105.36474 -16.568195 -52.536316 385.19874 -389.0568 0 454800 -389.05981 -389.05981 64.973574 57.018521 54.793339 83.108863 -389.05981 0 454900 -389.06022 -389.06022 7.707231 8.1163096 7.6666741 7.3387094 -389.06022 0 455000 -389.06022 -389.06022 0.053322567 0.040049077 0.050511665 0.069406958 -389.06022 0 455100 -389.06022 -389.06022 -0.0010901668 -5.8038794e-05 -0.0017242945 -0.0014881671 -389.06022 0 455148 -389.06022 -389.06022 -0.00012637614 -0.00027818309 0.00048958797 -0.00059053329 -389.06022 0 Loop time of 0.298888 on 1 procs for 360 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 = -389.056804783 -389.060219684 -389.060219684 Force two-norm initial, final = 0.51507 1.01054e-06 Force max component initial, final = 0.463979 7.11172e-07 Final line search alpha, max atom move = 1 7.11172e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23642 | 0.23642 | 0.23642 | 0.0 | 79.10 Neigh | 0.023602 | 0.023602 | 0.023602 | 0.0 | 7.90 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 3.54 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.12 Other | | 0.02782 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 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 : 455148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455148 -388.98421 -388.98421 168.56672 114.47832 -62.073652 453.29548 -388.98421 0 455200 -388.98786 -388.98786 4.3973452 4.8344199 5.6920905 2.6655251 -388.98786 0 455300 -388.98791 -388.98791 -3.4319354 -3.1673443 -3.8782497 -3.2502121 -388.98791 0 455400 -388.98791 -388.98791 -4.5234226 -5.1923141 -4.3821069 -3.9958468 -388.98791 0 455500 -388.98792 -388.98792 -0.48907197 3.7414131 -2.4864274 -2.7222016 -388.98792 0 455600 -388.98793 -388.98793 0.17628077 1.0026535 0.1228768 -0.59668804 -388.98793 0 455700 -388.98793 -388.98793 0.21470069 0.11342065 0.47744853 0.053232896 -388.98793 0 455800 -388.98793 -388.98793 0.25649307 0.22958814 0.32519776 0.21469331 -388.98793 0 455900 -388.98793 -388.98793 6.5764685e-05 0.0001478425 5.2538106e-05 -3.0865522e-06 -388.98793 0 456000 -388.98793 -388.98793 -3.5981235e-07 1.7157822e-06 -2.0159888e-06 -7.7923044e-07 -388.98793 0 456100 -388.98793 -388.98793 -3.2805893e-09 -9.1286678e-10 -3.235423e-09 -5.6934783e-09 -388.98793 0 456200 -388.98793 -388.98793 -1.2431743e-08 -2.1370339e-08 -1.716796e-08 1.2430697e-09 -388.98793 0 456300 -388.98793 -388.98793 -4.2462875e-09 -4.5624727e-09 -3.6030133e-09 -4.5733765e-09 -388.98793 0 456332 -388.98793 -388.98793 -1.9127848e-09 -1.316554e-09 -2.7577679e-09 -1.6640324e-09 -388.98793 0 Loop time of 0.929894 on 1 procs for 1184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984206497 -388.987925875 -388.987925875 Force two-norm initial, final = 0.605291 4.31255e-12 Force max component initial, final = 0.546109 3.32427e-12 Final line search alpha, max atom move = 1 3.32427e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77329 | 0.77329 | 0.77329 | 0.0 | 83.16 Neigh | 0.032984 | 0.032984 | 0.032984 | 0.0 | 3.55 Comm | 0.03002 | 0.03002 | 0.03002 | 0.0 | 3.23 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.03 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.12 Other | | 0.09223 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 456332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456332 -388.92273 -388.92273 190.37467 207.89375 -80.261124 443.49137 -388.92273 0 456400 -388.92582 -388.92582 -2.5537769 -5.7453937 -3.6639376 1.7480005 -388.92582 0 456500 -388.92583 -388.92583 0.57120576 2.408734 -1.3937574 0.69864066 -388.92583 0 456600 -388.92583 -388.92583 1.1335953 0.47024663 1.7138529 1.2166863 -388.92583 0 456700 -388.92583 -388.92583 0.036983789 0.043588789 0.05833651 0.0090260668 -388.92583 0 456800 -388.92583 -388.92583 0.00032626396 -0.00052436216 -0.0074757417 0.0089788957 -388.92583 0 456900 -388.92583 -388.92583 -1.7782869e-06 0.00014158308 1.1455219e-05 -0.00015837316 -388.92583 0 457000 -388.92583 -388.92583 -2.8549389e-08 3.4815972e-07 -6.3219234e-08 -3.7058865e-07 -388.92583 0 457009 -388.92583 -388.92583 1.3101066e-08 1.8050761e-08 4.1753442e-08 -2.0501004e-08 -388.92583 0 Loop time of 0.600731 on 1 procs for 677 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 = -388.922728114 -388.925834179 -388.925834179 Force two-norm initial, final = 0.623164 1.64166e-10 Force max component initial, final = 0.534467 5.03539e-11 Final line search alpha, max atom move = 1 5.03539e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49463 | 0.49463 | 0.49463 | 0.0 | 82.34 Neigh | 0.029644 | 0.029644 | 0.029644 | 0.0 | 4.93 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 3.15 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05666 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 457009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457009 -388.87303 -388.87303 150.73647 184.98662 -93.569333 360.79213 -388.87303 0 457100 -388.87492 -388.87492 5.2613626 -5.1941556 4.7930443 16.185199 -388.87492 0 457200 -388.87494 -388.87494 1.3421872 1.3111687 1.3945381 1.3208547 -388.87494 0 457300 -388.87494 -388.87494 0.60190179 -0.21482809 0.89605127 1.1244822 -388.87494 0 457400 -388.87494 -388.87494 -0.028022986 -0.022118013 -0.010319758 -0.051631187 -388.87494 0 457500 -388.87494 -388.87494 -0.00017132935 0.00012317428 1.7347168e-06 -0.00063889706 -388.87494 0 457600 -388.87494 -388.87494 -0.00017741089 -0.00014913247 -0.00024998774 -0.00013311245 -388.87494 0 457700 -388.87494 -388.87494 -7.017259e-07 -1.2126005e-06 -1.1625387e-06 2.6996144e-07 -388.87494 0 457800 -388.87494 -388.87494 -3.9328353e-09 -6.3664378e-09 -7.8623832e-09 2.4303153e-09 -388.87494 0 457842 -388.87494 -388.87494 -3.3068776e-09 -5.8791443e-09 -1.9085936e-09 -2.1328949e-09 -388.87494 0 Loop time of 1.31769 on 1 procs for 833 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 = -388.873029095 -388.874939265 -388.874939265 Force two-norm initial, final = 0.517298 1.82539e-11 Force max component initial, final = 0.434968 7.08865e-12 Final line search alpha, max atom move = 1 7.08865e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1524 | 1.1524 | 1.1524 | 0.0 | 87.45 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 2.15 Comm | 0.023405 | 0.023405 | 0.023405 | 0.0 | 1.78 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.07 Other | | 0.1124 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 457842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457842 -388.8341 -388.8341 68.280713 53.681997 -98.751041 249.91118 -388.8341 0 457900 -388.83489 -388.83489 -2.9618287 -3.2610373 -2.3879435 -3.2365053 -388.83489 0 458000 -388.83492 -388.83492 0.42439676 0.15250946 0.4496913 0.67098951 -388.83492 0 458100 -388.83492 -388.83492 0.030905173 -0.0095206547 0.12010103 -0.017864854 -388.83492 0 458200 -388.83492 -388.83492 -0.0021271508 -0.0040473513 -0.0027669066 0.0004328057 -388.83492 0 458300 -388.83492 -388.83492 -9.6737375e-07 -2.1833306e-06 -2.0390559e-06 1.3202652e-06 -388.83492 0 458400 -388.83492 -388.83492 -4.5134214e-08 -3.2816247e-08 6.5730695e-08 -1.6831709e-07 -388.83492 0 458456 -388.83492 -388.83492 3.5106179e-09 1.5294847e-09 5.6314939e-09 3.370875e-09 -388.83492 0 Loop time of 1.01853 on 1 procs for 614 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 = -388.834101053 -388.834917023 -388.834917023 Force two-norm initial, final = 0.338395 1.15126e-11 Force max component initial, final = 0.301388 6.79439e-12 Final line search alpha, max atom move = 1 6.79439e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86215 | 0.86215 | 0.86215 | 0.0 | 84.65 Neigh | 0.038742 | 0.038742 | 0.038742 | 0.0 | 3.80 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 1.62 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.07 Other | | 0.1003 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 458456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458456 -388.80759 -388.80759 30.259449 -47.186061 -72.277514 210.24192 -388.80759 0 458500 -388.808 -388.808 -36.250021 -22.584799 -61.282467 -24.882796 -388.808 0 458600 -388.80803 -388.80803 -0.0014991945 0.03271438 -0.04166892 0.0044569565 -388.80803 0 458700 -388.80803 -388.80803 -0.0077883352 -0.072820388 0.0008086116 0.048646771 -388.80803 0 458800 -388.80803 -388.80803 -3.5721158e-05 -6.0901962e-05 -0.00017858339 0.00013232188 -388.80803 0 458900 -388.80803 -388.80803 7.1967212e-07 5.6898539e-07 4.4794785e-07 1.1420831e-06 -388.80803 0 459000 -388.80803 -388.80803 -1.0162882e-08 3.1561023e-09 -1.1691363e-08 -2.1953386e-08 -388.80803 0 459004 -388.80803 -388.80803 -3.1772062e-08 -4.1253349e-08 -4.1762642e-08 -1.2300193e-08 -388.80803 0 Loop time of 1.06253 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 = -388.807594797 -388.808025279 -388.808025279 Force two-norm initial, final = 0.277044 7.24423e-11 Force max component initial, final = 0.253597 5.03887e-11 Final line search alpha, max atom move = 1 5.03887e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87655 | 0.87655 | 0.87655 | 0.0 | 82.50 Neigh | 0.042792 | 0.042792 | 0.042792 | 0.0 | 4.03 Comm | 0.017241 | 0.017241 | 0.017241 | 0.0 | 1.62 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.1251 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 459004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459004 -388.79747 -388.79747 52.290557 -17.91503 -26.832674 201.61937 -388.79747 0 459100 -388.79776 -388.79776 12.861015 11.719664 16.377615 10.485768 -388.79776 0 459200 -388.79777 -388.79777 -3.6335209 -2.672479 -5.2091668 -3.0189168 -388.79777 0 459300 -388.79777 -388.79777 -1.4157208 -1.6946456 -1.8076616 -0.74485531 -388.79777 0 459400 -388.79777 -388.79777 0.026092308 -0.24117 0.44624351 -0.12679659 -388.79777 0 459500 -388.79777 -388.79777 0.0039207656 0.0047870654 0.0032042717 0.0037709598 -388.79777 0 459600 -388.79777 -388.79777 4.6319996e-06 1.8612284e-05 -2.0241535e-05 1.5525251e-05 -388.79777 0 459700 -388.79777 -388.79777 1.6194316e-06 -1.1811956e-06 2.8309843e-06 3.2085062e-06 -388.79777 0 459800 -388.79777 -388.79777 -3.1216522e-08 -4.283435e-08 -1.0931732e-08 -3.9883484e-08 -388.79777 0 459853 -388.79777 -388.79777 -3.3181097e-09 3.8884776e-10 -1.5078326e-08 4.7351489e-09 -388.79777 0 Loop time of 1.31044 on 1 procs for 849 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 = -388.797474342 -388.797770478 -388.797770478 Force two-norm initial, final = 0.247596 1.97832e-11 Force max component initial, final = 0.243227 1.81944e-11 Final line search alpha, max atom move = 1 1.81944e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 85.72 Neigh | 0.017682 | 0.017682 | 0.017682 | 0.0 | 1.35 Comm | 0.054042 | 0.054042 | 0.054042 | 0.0 | 4.12 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.07 Other | | 0.1143 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 459853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459853 -388.80577 -388.80577 142.55191 141.97159 34.868403 250.81575 -388.80577 0 459900 -388.80614 -388.80614 8.7627677 6.9037499 6.9393056 12.445247 -388.80614 0 460000 -388.8062 -388.8062 0.15369215 1.3013488 -1.7306356 0.89036326 -388.8062 0 460100 -388.8062 -388.8062 0.12250018 -0.21649697 0.8277155 -0.243718 -388.8062 0 460200 -388.8062 -388.8062 0.033532266 -0.12121413 0.13717212 0.084638809 -388.8062 0 460300 -388.8062 -388.8062 -0.0005671175 -0.00069573283 0.0018972747 -0.0029028944 -388.8062 0 460400 -388.8062 -388.8062 -8.7488272e-06 -6.0350178e-06 -7.876708e-06 -1.2334756e-05 -388.8062 0 460500 -388.8062 -388.8062 4.7835738e-09 1.3129528e-06 -4.3695939e-07 -8.6164272e-07 -388.8062 0 460600 -388.8062 -388.8062 2.3137314e-09 -2.5743332e-09 3.4115885e-09 6.1039389e-09 -388.8062 0 460700 -388.8062 -388.8062 5.9867005e-09 8.90826e-09 1.0153789e-08 -1.1019479e-09 -388.8062 0 Loop time of 0.914309 on 1 procs for 847 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 = -388.80576946 -388.806196728 -388.806196728 Force two-norm initial, final = 0.351572 1.68726e-11 Force max component initial, final = 0.302618 1.22554e-11 Final line search alpha, max atom move = 1 1.22554e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73031 | 0.73031 | 0.73031 | 0.0 | 79.88 Neigh | 0.080594 | 0.080594 | 0.080594 | 0.0 | 8.81 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 2.59 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.07866 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 Neighbor list builds = 94 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 : 460700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460700 -388.8302 -388.8302 131.59522 139.22179 75.806678 179.7572 -388.8302 0 460800 -388.83038 -388.83038 1.1607439 1.1535539 1.1856006 1.1430772 -388.83038 0 460900 -388.83038 -388.83038 0.043135806 0.043872742 0.042829987 0.04270469 -388.83038 0 460996 -388.83038 -388.83038 -0.00057779815 0.0018463254 0.00029682489 -0.0038765448 -388.83038 0 Loop time of 0.270708 on 1 procs for 296 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 = -388.830200969 -388.83037861 -388.83037861 Force two-norm initial, final = 0.290216 5.86164e-06 Force max component initial, final = 0.216939 4.67861e-06 Final line search alpha, max atom move = 1 4.67861e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20108 | 0.20108 | 0.20108 | 0.0 | 74.28 Neigh | 0.019548 | 0.019548 | 0.019548 | 0.0 | 7.22 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 9.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.11 Other | | 0.02485 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 460996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460996 -388.8648 -388.8648 38.15465 -14.451739 89.980723 38.934967 -388.8648 0 461000 -388.86491 -388.86491 -37.059239 -153.76514 74.020031 -31.432609 -388.86491 0 461100 -388.86496 -388.86496 0.12558441 0.35827749 0.14062761 -0.12215187 -388.86496 0 461200 -388.86496 -388.86496 -0.0026239401 -0.010550991 -0.0034889458 0.0061681171 -388.86496 0 461300 -388.86496 -388.86496 -0.012181512 -0.013954946 -0.013114432 -0.0094751584 -388.86496 0 461400 -388.86496 -388.86496 3.236343e-06 1.3325234e-05 -5.0925506e-06 1.4763455e-06 -388.86496 0 461500 -388.86496 -388.86496 -4.3904452e-08 -4.5219061e-08 -3.3917982e-08 -5.2576313e-08 -388.86496 0 461600 -388.86496 -388.86496 1.1171326e-08 1.5827731e-08 -7.4709946e-09 2.5157243e-08 -388.86496 0 461634 -388.86496 -388.86496 3.4416579e-09 7.4424176e-09 2.9615295e-09 -7.8973296e-11 -388.86496 0 Loop time of 0.691676 on 1 procs for 638 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 = -388.864798927 -388.864964752 -388.864964752 Force two-norm initial, final = 0.12953 1.21676e-11 Force max component initial, final = 0.108615 8.98467e-12 Final line search alpha, max atom move = 1 8.98467e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59438 | 0.59438 | 0.59438 | 0.0 | 85.93 Neigh | 0.002445 | 0.002445 | 0.002445 | 0.0 | 0.35 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 2.43 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.10 Other | | 0.07726 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 461634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461634 -388.90549 -388.90549 -71.194816 -167.65557 90.246158 -136.17504 -388.90549 0 461700 -388.9063 -388.9063 -2.3608435 -2.7786215 0.21007405 -4.5139832 -388.9063 0 461800 -388.90632 -388.90632 -0.67011112 -0.74883983 -0.49070463 -0.77078891 -388.90632 0 461900 -388.90632 -388.90632 -0.70193789 -0.96841184 -0.30057185 -0.83683 -388.90632 0 462000 -388.90632 -388.90632 -0.33850547 -0.46785001 -0.13409691 -0.41356947 -388.90632 0 462100 -388.90632 -388.90632 -0.0010740605 -0.0010517824 -0.00077425642 -0.0013961426 -388.90632 0 462200 -388.90632 -388.90632 -4.6606958e-06 -3.962718e-06 -5.4118424e-06 -4.6075271e-06 -388.90632 0 462300 -388.90632 -388.90632 6.7728535e-08 6.3340411e-08 6.3390599e-08 7.6454596e-08 -388.90632 0 462332 -388.90632 -388.90632 3.6500523e-09 3.8209467e-09 3.8467712e-09 3.282439e-09 -388.90632 0 Loop time of 0.740025 on 1 procs for 698 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 = -388.905490962 -388.906316608 -388.906316608 Force two-norm initial, final = 0.296607 8.38372e-12 Force max component initial, final = 0.20238 4.64165e-12 Final line search alpha, max atom move = 1 4.64165e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62299 | 0.62299 | 0.62299 | 0.0 | 84.18 Neigh | 0.028601 | 0.028601 | 0.028601 | 0.0 | 3.86 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 2.54 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Other | | 0.06877 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 462332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462332 -388.95303 -388.95303 -152.83476 -229.33421 81.175393 -310.34547 -388.95303 0 462400 -388.9552 -388.9552 -0.21409672 -3.5703006 -2.2616638 5.1896742 -388.9552 0 462500 -388.95523 -388.95523 -0.48824152 1.8969325 -0.59463739 -2.7670196 -388.95523 0 462600 -388.95523 -388.95523 -0.043874933 -0.3428118 -0.13237778 0.34356478 -388.95523 0 462700 -388.95523 -388.95523 0.032907649 -0.13461726 -0.205351 0.43869121 -388.95523 0 462800 -388.95523 -388.95523 -0.0001501364 -0.00036260629 8.5399542e-05 -0.00017320245 -388.95523 0 462900 -388.95523 -388.95523 -2.9755095e-05 -2.7758401e-05 -4.9048813e-05 -1.2458071e-05 -388.95523 0 463000 -388.95523 -388.95523 -6.3128638e-08 -6.4036092e-08 -7.5026428e-08 -5.0323393e-08 -388.95523 0 463100 -388.95523 -388.95523 1.306662e-09 -4.8419265e-09 4.9645046e-09 3.7974078e-09 -388.95523 0 463164 -388.95523 -388.95523 -7.7971392e-10 -1.7890423e-09 -6.2454362e-11 -4.8764509e-10 -388.95523 0 Loop time of 1.06669 on 1 procs for 832 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 = -388.953033386 -388.955228182 -388.955228182 Force two-norm initial, final = 0.494219 4.35113e-12 Force max component initial, final = 0.374559 2.1591e-12 Final line search alpha, max atom move = 1 2.1591e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88256 | 0.88256 | 0.88256 | 0.0 | 82.74 Neigh | 0.059011 | 0.059011 | 0.059011 | 0.0 | 5.53 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 3.65 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.08 Other | | 0.08524 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 75 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 : 463164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463164 -389.01074 -389.01074 -173.70727 -187.16869 70.589868 -404.543 -389.01074 0 463200 -389.01379 -389.01379 3.9557377 13.189762 19.933229 -21.255778 -389.01379 0 463300 -389.01396 -389.01396 -0.55189105 -4.6021645 -0.058740784 3.0052322 -389.01396 0 463400 -389.01397 -389.01397 0.61960699 1.0129506 1.2135613 -0.36769092 -389.01397 0 463500 -389.01397 -389.01397 0.57331418 0.99323583 1.1140343 -0.38732759 -389.01397 0 463600 -389.01397 -389.01397 -0.064261552 -0.38242114 0.18289179 0.0067446929 -389.01397 0 463700 -389.01397 -389.01397 -0.0002980989 -0.00022813873 0.00089697836 -0.0015631363 -389.01397 0 463800 -389.01397 -389.01397 -4.0161344e-05 1.1780228e-05 -0.00032632362 0.00019405936 -389.01397 0 463900 -389.01397 -389.01397 1.5256635e-05 1.5212562e-05 1.5246398e-05 1.5310945e-05 -389.01397 0 464000 -389.01397 -389.01397 1.8278146e-08 -3.0717588e-08 2.9815441e-08 5.5736586e-08 -389.01397 0 464048 -389.01397 -389.01397 -5.3769863e-09 -1.2523142e-08 1.0058359e-09 -4.6136526e-09 -389.01397 0 Loop time of 1.37388 on 1 procs for 884 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 = -389.010739864 -389.013966529 -389.013966529 Force two-norm initial, final = 0.567945 1.91631e-11 Force max component initial, final = 0.488087 1.5107e-11 Final line search alpha, max atom move = 1 1.5107e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 84.73 Neigh | 0.036372 | 0.036372 | 0.036372 | 0.0 | 2.65 Comm | 0.073488 | 0.073488 | 0.073488 | 0.0 | 5.35 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.07 Other | | 0.09871 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 79 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 : 464048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464048 -389.07851 -389.07851 -169.05365 -112.06647 57.390483 -452.48498 -389.07851 0 464100 -389.08226 -389.08226 -0.31210504 1.2826347 -8.0579675 5.8390177 -389.08226 0 464200 -389.08239 -389.08239 5.7064119 8.2001165 4.0412926 4.8778267 -389.08239 0 464300 -389.0824 -389.0824 -1.3911639 -0.30921996 -1.9101075 -1.9541642 -389.0824 0 464400 -389.0824 -389.0824 -0.15710025 -0.41818604 0.1317783 -0.18489302 -389.0824 0 464500 -389.0824 -389.0824 -0.0005630424 -0.0033556152 0.0053648443 -0.0036983563 -389.0824 0 464600 -389.0824 -389.0824 -7.6796201e-05 -5.7929141e-05 -8.3859487e-05 -8.8599974e-05 -389.0824 0 464636 -389.0824 -389.0824 -8.3916857e-07 -1.2387539e-05 -2.9821108e-05 3.969114e-05 -389.0824 0 Loop time of 0.680402 on 1 procs for 588 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 = -389.078514924 -389.082398192 -389.082398192 Force two-norm initial, final = 0.595055 7.35692e-08 Force max component initial, final = 0.545736 4.78804e-08 Final line search alpha, max atom move = 1 4.78804e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52127 | 0.52127 | 0.52127 | 0.0 | 76.61 Neigh | 0.094882 | 0.094882 | 0.094882 | 0.0 | 13.94 Comm | 0.017383 | 0.017383 | 0.017383 | 0.0 | 2.55 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.08 Other | | 0.04617 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 464636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464636 -389.1529 -389.1529 -151.8876 -35.622487 44.313806 -464.35412 -389.1529 0 464700 -389.15655 -389.15655 18.855322 23.050977 -1.0660883 34.581076 -389.15655 0 464800 -389.15663 -389.15663 -5.1688137 1.3619648 -5.6161952 -11.252211 -389.15663 0 464900 -389.15663 -389.15663 0.61761874 -1.6170655 0.20094118 3.2689805 -389.15663 0 465000 -389.15663 -389.15663 -0.012350329 -0.019371067 -0.22141167 0.20373175 -389.15663 0 465100 -389.15663 -389.15663 0.0020888755 0.090488211 0.0051191087 -0.089340693 -389.15663 0 465200 -389.15663 -389.15663 9.0872116e-05 8.7592473e-05 8.1507099e-05 0.00010351678 -389.15663 0 465300 -389.15663 -389.15663 -2.1680594e-06 -3.3766426e-06 -1.6762617e-06 -1.4512739e-06 -389.15663 0 465400 -389.15663 -389.15663 -2.7347528e-08 -1.1393806e-08 -3.6154862e-08 -3.4493916e-08 -389.15663 0 465449 -389.15663 -389.15663 -2.6401159e-10 5.1720497e-09 7.2354819e-09 -1.3199566e-08 -389.15663 0 Loop time of 1.26479 on 1 procs for 813 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 = -389.152896687 -389.156634937 -389.156634937 Force two-norm initial, final = 0.593119 1.99128e-11 Force max component initial, final = 0.55987 1.5919e-11 Final line search alpha, max atom move = 1 1.5919e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95142 | 0.95142 | 0.95142 | 0.0 | 75.22 Neigh | 0.084208 | 0.084208 | 0.084208 | 0.0 | 6.66 Comm | 0.071646 | 0.071646 | 0.071646 | 0.0 | 5.66 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.1565 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 174 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 : 465449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465449 -389.22591 -389.22591 -125.42782 35.510325 41.948447 -453.74222 -389.22591 0 465500 -389.22883 -389.22883 -5.9520403 -8.4655037 -0.43410958 -8.9565077 -389.22883 0 465600 -389.22893 -389.22893 1.2600069 12.256987 3.955722 -12.432688 -389.22893 0 465700 -389.22894 -389.22894 -0.32365952 -0.26928173 -0.72365134 0.021954509 -389.22894 0 465800 -389.22894 -389.22894 0.022209573 -0.044272887 0.063236196 0.047665409 -389.22894 0 465900 -389.22894 -389.22894 -0.00025960765 -0.00062958508 -0.00067346946 0.0005242316 -389.22894 0 466000 -389.22894 -389.22894 -5.7899833e-07 -1.4883558e-07 -8.4531407e-07 -7.4284534e-07 -389.22894 0 466032 -389.22894 -389.22894 4.2891402e-06 7.6934531e-06 2.1533354e-06 3.0206323e-06 -389.22894 0 Loop time of 1.1303 on 1 procs for 583 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 = -389.225912042 -389.228941906 -389.228941906 Force two-norm initial, final = 0.574575 1.03113e-08 Force max component initial, final = 0.546933 9.26997e-09 Final line search alpha, max atom move = 1 9.26997e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89073 | 0.89073 | 0.89073 | 0.0 | 78.80 Neigh | 0.067605 | 0.067605 | 0.067605 | 0.0 | 5.98 Comm | 0.051432 | 0.051432 | 0.051432 | 0.0 | 4.55 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.1197 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 466032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466032 -389.28939 -389.28939 -108.24895 72.705814 29.520015 -426.97268 -389.28939 0 466100 -389.29153 -389.29153 -2.2533614 5.0706582 12.377428 -24.208171 -389.29153 0 466200 -389.29162 -389.29162 -3.1381472 -4.726642 -2.894366 -1.7934335 -389.29162 0 466300 -389.29162 -389.29162 0.22878839 -0.11509322 -0.40166226 1.2031207 -389.29162 0 466400 -389.29162 -389.29162 0.016297961 0.016119242 0.1595614 -0.12678676 -389.29162 0 466500 -389.29162 -389.29162 0.002056692 -0.0014085176 0.03794488 -0.030366287 -389.29162 0 466600 -389.29162 -389.29162 0.00037855415 0.003879821 -0.00081927164 -0.0019248869 -389.29162 0 466700 -389.29162 -389.29162 0.0004563482 0.00038330844 0.00050936994 0.00047636624 -389.29162 0 466800 -389.29162 -389.29162 3.1477181e-07 3.3464622e-07 2.1112975e-07 3.9853946e-07 -389.29162 0 466900 -389.29162 -389.29162 3.9146447e-09 -4.986185e-09 -6.1930279e-09 2.2923147e-08 -389.29162 0 466921 -389.29162 -389.29162 -7.3730056e-10 -8.9681412e-10 1.2016226e-10 -1.4352498e-09 -389.29162 0 Loop time of 1.73743 on 1 procs for 889 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 = -389.289393272 -389.29162354 -389.29162354 Force two-norm initial, final = 0.539536 3.06138e-12 Force max component initial, final = 0.514564 1.73035e-12 Final line search alpha, max atom move = 1 1.73035e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 76.01 Neigh | 0.13869 | 0.13869 | 0.13869 | 0.0 | 7.98 Comm | 0.074807 | 0.074807 | 0.074807 | 0.0 | 4.31 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.06 Other | | 0.2021 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 466921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466921 -389.33713 -389.33713 -101.76815 67.514372 2.8124763 -375.6313 -389.33713 0 467000 -389.33855 -389.33855 3.1122019 -2.0152888 7.4586695 3.893225 -389.33855 0 467100 -389.33856 -389.33856 3.2620821 2.3932792 4.7691691 2.6237981 -389.33856 0 467200 -389.33857 -389.33857 2.6303901 3.4783128 1.66605 2.7468076 -389.33857 0 467300 -389.33857 -389.33857 -0.091520837 -0.76071031 0.17899107 0.30715673 -389.33857 0 467400 -389.33857 -389.33857 -0.002443676 -0.078181403 0.03809837 0.032752005 -389.33857 0 467500 -389.33857 -389.33857 -1.5764582e-05 -3.4719623e-05 4.5005175e-05 -5.7579297e-05 -389.33857 0 467600 -389.33857 -389.33857 -9.2599648e-06 -6.0381338e-06 -1.1662919e-05 -1.0078841e-05 -389.33857 0 467700 -389.33857 -389.33857 1.7957772e-08 5.538272e-09 4.7755062e-08 5.7998384e-10 -389.33857 0 467800 -389.33857 -389.33857 -1.3477847e-08 9.9899038e-09 -3.5796993e-09 -4.6843747e-08 -389.33857 0 467801 -389.33857 -389.33857 2.1506208e-08 3.3115414e-08 2.5700259e-08 5.7029501e-09 -389.33857 0 Loop time of 1.35043 on 1 procs for 880 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 = -389.337133553 -389.338573523 -389.338573523 Force two-norm initial, final = 0.469664 5.14801e-11 Force max component initial, final = 0.452617 3.98863e-11 Final line search alpha, max atom move = 1 3.98863e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0573 | 1.0573 | 1.0573 | 0.0 | 78.30 Neigh | 0.064487 | 0.064487 | 0.064487 | 0.0 | 4.78 Comm | 0.043634 | 0.043634 | 0.043634 | 0.0 | 3.23 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.08 Other | | 0.1837 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 467801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467801 -389.36582 -389.36582 -105.15173 12.127996 -27.324571 -300.25863 -389.36582 0 467900 -389.36656 -389.36656 -3.9090452 -12.945244 3.9011278 -2.6830192 -389.36656 0 468000 -389.36656 -389.36656 -0.027830532 -0.032684617 -0.17509278 0.1242858 -389.36656 0 468100 -389.36656 -389.36656 -0.025620231 0.12734883 -0.21702528 0.012815754 -389.36656 0 468200 -389.36656 -389.36656 -0.00032223675 0.00085451349 0.00016896327 -0.001990187 -389.36656 0 468300 -389.36656 -389.36656 0.0060840547 0.0047664391 0.0078601687 0.0056255562 -389.36656 0 468400 -389.36656 -389.36656 -6.7847184e-05 0.00012841428 -0.00022261867 -0.00010933716 -389.36656 0 468500 -389.36656 -389.36656 1.6475514e-08 -8.3452629e-07 1.9390857e-07 6.9004426e-07 -389.36656 0 468600 -389.36656 -389.36656 -6.1732269e-09 -1.9814614e-08 2.7505966e-08 -2.6211033e-08 -389.36656 0 468688 -389.36656 -389.36656 9.9633392e-09 6.5900852e-10 2.3163151e-08 6.0678579e-09 -389.36656 0 Loop time of 0.979167 on 1 procs for 887 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 = -389.365817617 -389.366563245 -389.366563245 Force two-norm initial, final = 0.368012 2.89646e-11 Force max component initial, final = 0.361741 2.79e-11 Final line search alpha, max atom move = 1 2.79e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75138 | 0.75138 | 0.75138 | 0.0 | 76.74 Neigh | 0.046433 | 0.046433 | 0.046433 | 0.0 | 4.74 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 2.42 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.020468 | 0.020468 | 0.020468 | 0.0 | 2.09 Other | | 0.137 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 468688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468688 -389.37426 -389.37426 -104.17353 -38.240509 -57.565183 -216.7149 -389.37426 0 468700 -389.37443 -389.37443 -46.733953 -55.302251 -57.963105 -26.936504 -389.37443 0 468800 -389.37452 -389.37452 -2.0984929 -4.975374 -1.797427 0.47732238 -389.37452 0 468900 -389.37453 -389.37453 -0.3485917 -0.7221191 -0.58387094 0.26021496 -389.37453 0 469000 -389.37453 -389.37453 -0.1293452 -0.2946783 -0.030485044 -0.062872263 -389.37453 0 469100 -389.37453 -389.37453 -0.00065003247 0.0036182824 -0.0019420427 -0.0036263371 -389.37453 0 469200 -389.37453 -389.37453 4.7938307e-06 3.4975529e-05 -2.4049144e-07 -2.0353545e-05 -389.37453 0 469300 -389.37453 -389.37453 2.0415965e-06 1.9669911e-06 2.3728976e-06 1.7849007e-06 -389.37453 0 469400 -389.37453 -389.37453 -8.0833703e-10 2.2849948e-10 -1.5784014e-09 -1.0751092e-09 -389.37453 0 469497 -389.37453 -389.37453 2.3032676e-09 2.158889e-09 2.2331087e-09 2.5178051e-09 -389.37453 0 Loop time of 1.10658 on 1 procs for 809 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 = -389.374259264 -389.374527468 -389.374527468 Force two-norm initial, final = 0.275265 4.93924e-12 Force max component initial, final = 0.261049 3.03318e-12 Final line search alpha, max atom move = 1 3.03318e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93275 | 0.93275 | 0.93275 | 0.0 | 84.29 Neigh | 0.034834 | 0.034834 | 0.034834 | 0.0 | 3.15 Comm | 0.03971 | 0.03971 | 0.03971 | 0.0 | 3.59 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.08 Other | | 0.09822 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 469497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469497 -389.36064 -389.36064 -71.210262 -77.761312 -76.252967 -59.616506 -389.36064 0 469500 -389.36075 -389.36075 -44.231496 -29.752035 -33.654544 -69.287909 -389.36075 0 469600 -389.36076 -389.36076 0.11702634 0.26099774 0.18602577 -0.095944499 -389.36076 0 469700 -389.36076 -389.36076 0.0237558 0.013907847 0.019144381 0.038215173 -389.36076 0 469800 -389.36076 -389.36076 -0.00037557142 -0.006351215 -0.010899754 0.016124255 -389.36076 0 469900 -389.36076 -389.36076 -0.00050014526 -0.00052437331 -0.00049171831 -0.00048434418 -389.36076 0 469923 -389.36076 -389.36076 1.3733558e-05 2.0503685e-05 1.5717173e-05 4.9798167e-06 -389.36076 0 Loop time of 0.672619 on 1 procs for 426 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 = -389.360640382 -389.360760376 -389.360760376 Force two-norm initial, final = 0.155919 7.90087e-08 Force max component initial, final = 0.0936559 2.46936e-08 Final line search alpha, max atom move = 1 2.46936e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54744 | 0.54744 | 0.54744 | 0.0 | 81.39 Neigh | 0.006506 | 0.006506 | 0.006506 | 0.0 | 0.97 Comm | 0.039034 | 0.039034 | 0.039034 | 0.0 | 5.80 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.06 Other | | 0.07908 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 14 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 : 469923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469923 -389.32393 -389.32393 -34.281542 -121.52428 -85.785816 104.46547 -389.32393 0 470000 -389.32454 -389.32454 0.50275035 0.31891785 1.1103 0.079033172 -389.32454 0 470100 -389.32454 -389.32454 -0.10595281 0.23620288 -0.46040802 -0.093653299 -389.32454 0 470200 -389.32454 -389.32454 0.01985651 0.14075262 -0.055848958 -0.025334133 -389.32454 0 470300 -389.32454 -389.32454 0.00055914346 0.031971623 0.0019793872 -0.032273579 -389.32454 0 470387 -389.32454 -389.32454 -0.0034303394 -0.004325202 -0.0033607827 -0.0026050335 -389.32454 0 Loop time of 0.758828 on 1 procs for 464 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 = -389.323925253 -389.324539992 -389.324539992 Force two-norm initial, final = 0.238873 7.32549e-06 Force max component initial, final = 0.146351 5.20946e-06 Final line search alpha, max atom move = 1 5.20946e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63544 | 0.63544 | 0.63544 | 0.0 | 83.74 Neigh | 0.012831 | 0.012831 | 0.012831 | 0.0 | 1.69 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 3.35 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.0845 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 470387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470387 -389.26739 -389.26739 12.221858 -112.98275 -81.021788 230.67011 -389.26739 0 470400 -389.26876 -389.26876 -20.081728 -17.929137 -20.981829 -21.334218 -389.26876 0 470500 -389.26886 -389.26886 -0.83749522 -2.1927997 0.022853862 -0.34253976 -389.26886 0 470600 -389.26886 -389.26886 -0.066685786 -0.19999523 -0.0091243814 0.0090622498 -389.26886 0 470700 -389.26886 -389.26886 -0.0068682108 0.0050968147 -0.02611351 0.00041206251 -389.26886 0 470800 -389.26886 -389.26886 3.8810235e-07 -7.8817653e-05 7.287193e-05 7.1100294e-06 -389.26886 0 470900 -389.26886 -389.26886 -2.1932124e-09 9.4062974e-09 -2.5249422e-09 -1.3460992e-08 -389.26886 0 470937 -389.26886 -389.26886 -1.0076594e-08 -6.9801044e-10 -2.7733897e-09 -2.6758382e-08 -389.26886 0 Loop time of 0.924377 on 1 procs for 550 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 = -389.267394116 -389.268861961 -389.268861961 Force two-norm initial, final = 0.354771 3.32928e-11 Force max component initial, final = 0.277783 3.22149e-11 Final line search alpha, max atom move = 1 3.22149e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 81.29 Neigh | 0.065815 | 0.065815 | 0.065815 | 0.0 | 7.12 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 3.39 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.06 Other | | 0.0751 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 470937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470937 -389.19724 -389.19724 44.751183 -96.695699 -65.009974 295.95922 -389.19724 0 471000 -389.19948 -389.19948 9.9953013 9.7721985 10.403192 9.8105137 -389.19948 0 471100 -389.1995 -389.1995 -0.0032333392 0.047169449 -0.033850147 -0.02301932 -389.1995 0 471154 -389.1995 -389.1995 -0.052620046 -0.083609792 0.043235772 -0.11748612 -389.1995 0 Loop time of 0.25329 on 1 procs for 217 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 = -389.197238415 -389.199501508 -389.199501508 Force two-norm initial, final = 0.422922 0.000216423 Force max component initial, final = 0.356414 0.000141449 Final line search alpha, max atom move = 1 0.000141449 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19021 | 0.19021 | 0.19021 | 0.0 | 75.09 Neigh | 0.037339 | 0.037339 | 0.037339 | 0.0 | 14.74 Comm | 0.0071585 | 0.0071585 | 0.0071585 | 0.0 | 2.83 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.09 Other | | 0.01831 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 471154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471154 -389.15045 -389.15045 130.21738 24.04643 35.016314 331.58938 -389.15045 0 471200 -389.15157 -389.15157 -6.5832029 -29.951547 11.159158 -0.95721997 -389.15157 0 471300 -389.1516 -389.1516 0.78001199 0.86612552 0.9325123 0.54139816 -389.1516 0 471400 -389.1516 -389.1516 0.38114489 0.75066069 -0.016179368 0.40895336 -389.1516 0 471500 -389.1516 -389.1516 0.064317627 0.18141585 -0.099701144 0.11123817 -389.1516 0 471600 -389.1516 -389.1516 0.0066717082 0.010607837 -0.017525541 0.026932829 -389.1516 0 471692 -389.1516 -389.1516 0.00010379596 0.00010315302 9.9381478e-05 0.00010885339 -389.1516 0 Loop time of 0.806331 on 1 procs for 538 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 = -389.150449242 -389.151604883 -389.151604883 Force two-norm initial, final = 0.416804 2.52379e-07 Force max component initial, final = 0.39935 1.31081e-07 Final line search alpha, max atom move = 1 1.31081e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7013 | 0.7013 | 0.7013 | 0.0 | 86.97 Neigh | 0.039523 | 0.039523 | 0.039523 | 0.0 | 4.90 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 1.98 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.07 Other | | 0.04887 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471692 -389.06695 -389.06695 82.713767 -67.169971 -50.719441 366.03071 -389.06695 0 471700 -389.0698 -389.0698 293.07994 292.41075 269.01811 317.81095 -389.0698 0 471800 -389.07032 -389.07032 0.11505728 -1.2826532 0.10104582 1.5267792 -389.07032 0 471900 -389.07032 -389.07032 -1.0654354 -1.2491519 -0.69964067 -1.2475137 -389.07032 0 472000 -389.07032 -389.07032 -0.037739978 -0.046729899 -0.069515628 0.0030255925 -389.07032 0 472100 -389.07032 -389.07032 0.088063247 0.055536494 0.12849645 0.080156799 -389.07032 0 472200 -389.07032 -389.07032 0.00068212759 -8.4999839e-05 0.0016544335 0.00047694908 -389.07032 0 472300 -389.07032 -389.07032 -4.7325753e-06 -4.2147015e-06 -4.8677081e-06 -5.1153165e-06 -389.07032 0 472400 -389.07032 -389.07032 5.5465499e-08 -1.8073488e-08 5.392778e-08 1.3054221e-07 -389.07032 0 472500 -389.07032 -389.07032 -4.5815899e-10 -2.8109031e-10 1.5011407e-10 -1.2435007e-09 -389.07032 0 472600 -389.07032 -389.07032 -2.068283e-09 -3.5677882e-09 3.1133926e-09 -5.7504534e-09 -389.07032 0 472607 -389.07032 -389.07032 -1.8731111e-09 -1.5632641e-09 -1.410826e-09 -2.6452431e-09 -389.07032 0 Loop time of 1.16301 on 1 procs for 915 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066951258 -389.070316525 -389.070316525 Force two-norm initial, final = 0.501105 5.29447e-12 Force max component initial, final = 0.440905 3.18567e-12 Final line search alpha, max atom move = 1 3.18567e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96777 | 0.96777 | 0.96777 | 0.0 | 83.21 Neigh | 0.056041 | 0.056041 | 0.056041 | 0.0 | 4.82 Comm | 0.025576 | 0.025576 | 0.025576 | 0.0 | 2.20 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.08 Other | | 0.1124 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 472607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472607 -388.98921 -388.98921 154.2133 59.452556 -48.583224 451.77058 -388.98921 0 472700 -388.99321 -388.99321 1.0019937 3.6045003 -1.6600615 1.0615423 -388.99321 0 472800 -388.99322 -388.99322 0.022584916 0.15203493 -0.025479697 -0.058800482 -388.99322 0 472900 -388.99322 -388.99322 -0.11260361 -0.02274838 -0.22826279 -0.086799666 -388.99322 0 473000 -388.99322 -388.99322 -0.00062639347 -0.00059354067 -0.00062474861 -0.00066089112 -388.99322 0 473100 -388.99322 -388.99322 7.7361231e-08 7.0753631e-08 9.0394727e-08 7.0935334e-08 -388.99322 0 473200 -388.99322 -388.99322 1.6938221e-09 9.8011383e-10 1.5821728e-09 2.5191798e-09 -388.99322 0 473271 -388.99322 -388.99322 -4.1047125e-09 -4.2032969e-09 -3.5285662e-09 -4.5822745e-09 -388.99322 0 Loop time of 0.752477 on 1 procs for 664 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 = -388.989206432 -388.993223623 -388.993223623 Force two-norm initial, final = 0.595246 9.24128e-12 Force max component initial, final = 0.544269 5.51958e-12 Final line search alpha, max atom move = 1 5.51958e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58015 | 0.58015 | 0.58015 | 0.0 | 77.10 Neigh | 0.038424 | 0.038424 | 0.038424 | 0.0 | 5.11 Comm | 0.031994 | 0.031994 | 0.031994 | 0.0 | 4.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.1011 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 473271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473271 -388.92209 -388.92209 199.82721 189.36783 -64.771842 474.88563 -388.92209 0 473300 -388.92561 -388.92561 74.485716 30.593636 55.637789 137.22572 -388.92561 0 473400 -388.92584 -388.92584 -4.7153822 -4.6761955 -4.5909159 -4.8790352 -388.92584 0 473500 -388.92584 -388.92584 -2.2799742 -1.6076867 -2.7226006 -2.5096354 -388.92584 0 473600 -388.92585 -388.92585 -1.3082612 -0.70483162 -1.4335059 -1.7864461 -388.92585 0 473700 -388.92586 -388.92586 0.59632387 0.54148358 0.70131553 0.5461725 -388.92586 0 473800 -388.92586 -388.92586 0.056279863 0.049297102 0.10165119 0.017891296 -388.92586 0 473900 -388.92586 -388.92586 0.28896037 0.33602242 0.21573015 0.31512854 -388.92586 0 474000 -388.92586 -388.92586 0.41172825 0.53842907 0.3303083 0.36644739 -388.92586 0 474100 -388.92586 -388.92586 0.00014556997 -0.00044583208 0.00013902364 0.00074351835 -388.92586 0 474200 -388.92586 -388.92586 -0.00034169334 -0.00056417087 0.00010856506 -0.00056947423 -388.92586 0 474300 -388.92586 -388.92586 3.8070255e-06 3.5012804e-06 4.271184e-06 3.6486122e-06 -388.92586 0 474400 -388.92586 -388.92586 -1.1563759e-08 -5.0260128e-09 -1.0317626e-08 -1.934764e-08 -388.92586 0 474454 -388.92586 -388.92586 -1.4687352e-08 -1.294185e-08 -1.5147495e-08 -1.597271e-08 -388.92586 0 Loop time of 1.25247 on 1 procs for 1183 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 = -388.922090768 -388.925860704 -388.925860704 Force two-norm initial, final = 0.651905 3.89495e-11 Force max component initial, final = 0.572285 1.92466e-11 Final line search alpha, max atom move = 1 1.92466e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 85.17 Neigh | 0.034512 | 0.034512 | 0.034512 | 0.0 | 2.76 Comm | 0.031889 | 0.031889 | 0.031889 | 0.0 | 2.55 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.016919 | 0.016919 | 0.016919 | 0.0 | 1.35 Other | | 0.1021 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474454 -388.86746 -388.86746 184.96675 222.82171 -84.897802 416.97635 -388.86746 0 474500 -388.87002 -388.87002 6.9484363 16.497598 6.7129773 -2.3652666 -388.87002 0 474600 -388.87017 -388.87017 -1.9837925 -0.39847321 -1.6855493 -3.8673551 -388.87017 0 474700 -388.87018 -388.87018 -0.50383158 -0.44269625 -0.54742853 -0.52136995 -388.87018 0 474800 -388.87018 -388.87018 -0.0091745365 -0.035031145 -0.03170228 0.039209816 -388.87018 0 474900 -388.87018 -388.87018 0.015451098 0.01500644 0.013423732 0.017923121 -388.87018 0 475000 -388.87018 -388.87018 2.3001354e-05 3.7447541e-05 6.7244335e-05 -3.5687813e-05 -388.87018 0 475100 -388.87018 -388.87018 -1.2447177e-06 -7.5391293e-06 5.4241103e-06 -1.6191341e-06 -388.87018 0 475200 -388.87018 -388.87018 -1.0240524e-07 6.9753707e-08 -2.1205489e-07 -1.6491454e-07 -388.87018 0 475290 -388.87018 -388.87018 -2.4859247e-09 -3.3282284e-09 4.1975074e-09 -8.3270529e-09 -388.87018 0 Loop time of 1.0176 on 1 procs for 836 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 = -388.86745982 -388.87017806 -388.87017806 Force two-norm initial, final = 0.599402 1.23526e-11 Force max component initial, final = 0.502699 1.0038e-11 Final line search alpha, max atom move = 1 1.0038e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86048 | 0.86048 | 0.86048 | 0.0 | 84.56 Neigh | 0.056871 | 0.056871 | 0.056871 | 0.0 | 5.59 Comm | 0.02344 | 0.02344 | 0.02344 | 0.0 | 2.30 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.08 Other | | 0.07581 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 475290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475290 -388.82399 -388.82399 109.15504 128.45921 -100.81612 299.82202 -388.82399 0 475300 -388.82493 -388.82493 19.845347 38.831915 43.14673 -22.442606 -388.82493 0 475400 -388.82533 -388.82533 -2.063896 -2.2270351 -2.0838346 -1.8808183 -388.82533 0 475500 -388.82534 -388.82534 -0.87819133 -0.82955054 -1.1460332 -0.65899027 -388.82534 0 475600 -388.82534 -388.82534 0.58368217 0.72564926 0.48275279 0.54264447 -388.82534 0 475700 -388.82534 -388.82534 -0.0084943365 -0.25242035 0.1568425 0.070094839 -388.82534 0 475753 -388.82534 -388.82534 -0.0010826157 -0.0040414587 0.00066714696 0.00012646456 -388.82534 0 Loop time of 0.531542 on 1 procs for 463 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 = -388.823990535 -388.825336273 -388.825336273 Force two-norm initial, final = 0.423692 5.16272e-06 Force max component initial, final = 0.361602 4.87483e-06 Final line search alpha, max atom move = 1 4.87483e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42334 | 0.42334 | 0.42334 | 0.0 | 79.64 Neigh | 0.031982 | 0.031982 | 0.031982 | 0.0 | 6.02 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 5.38 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.08 Other | | 0.04711 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475753 -388.79127 -388.79127 40.898149 -8.2482746 -94.706892 225.64961 -388.79127 0 475800 -388.79186 -388.79186 0.056918153 -1.7436988 1.9702125 -0.055759254 -388.79186 0 475900 -388.79191 -388.79191 -0.055215958 -0.45598155 0.3912627 -0.10092903 -388.79191 0 476000 -388.79191 -388.79191 -0.050970975 -0.0042259646 -0.067392936 -0.081294025 -388.79191 0 476100 -388.79191 -388.79191 -0.077852525 -0.12226295 -0.059257071 -0.052037551 -388.79191 0 476200 -388.79191 -388.79191 -0.00057304505 -0.0010520941 -0.00098707201 0.00032003101 -388.79191 0 476300 -388.79191 -388.79191 5.8805533e-06 4.6093426e-06 7.4270368e-06 5.6052804e-06 -388.79191 0 476370 -388.79191 -388.79191 -7.6613182e-09 -8.1031493e-09 1.2559668e-08 -2.7440474e-08 -388.79191 0 Loop time of 0.676939 on 1 procs for 617 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 = -388.791267142 -388.791908437 -388.791908437 Force two-norm initial, final = 0.300776 6.39936e-11 Force max component initial, final = 0.27222 3.30969e-11 Final line search alpha, max atom move = 1 3.30969e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56605 | 0.56605 | 0.56605 | 0.0 | 83.62 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 4.61 Comm | 0.031287 | 0.031287 | 0.031287 | 0.0 | 4.62 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.04765 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 476370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476370 -388.77326 -388.77326 29.326358 -48.252848 -58.073589 194.30551 -388.77326 0 476400 -388.77357 -388.77357 1.8803488 -33.733691 26.696711 12.678026 -388.77357 0 476500 -388.77361 -388.77361 0.1502557 2.2393735 0.050223958 -1.8388304 -388.77361 0 476571 -388.77361 -388.77361 -0.042894957 -0.13358896 -0.049868314 0.054772406 -388.77361 0 Loop time of 0.270705 on 1 procs for 201 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77325537 -388.773613762 -388.773613762 Force two-norm initial, final = 0.253512 0.000192143 Force max component initial, final = 0.234447 0.000161219 Final line search alpha, max atom move = 1 0.000161219 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23588 | 0.23588 | 0.23588 | 0.0 | 87.13 Neigh | 0.012164 | 0.012164 | 0.012164 | 0.0 | 4.49 Comm | 0.0058639 | 0.0058639 | 0.0058639 | 0.0 | 2.17 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.08 Other | | 0.01655 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 476571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476571 -388.77385 -388.77385 91.76093 64.251451 3.0696931 207.96164 -388.77385 0 476600 -388.7741 -388.7741 -21.261034 -21.337705 -23.477231 -18.968165 -388.7741 0 476700 -388.77417 -388.77417 -0.7323512 -1.3036604 -0.36359841 -0.52979476 -388.77417 0 476800 -388.77417 -388.77417 -0.54826827 -0.33530568 -0.67970787 -0.62979125 -388.77417 0 476900 -388.77417 -388.77417 -0.11812168 -0.026551227 -0.1639972 -0.16381661 -388.77417 0 477000 -388.77417 -388.77417 0.00072866323 0.0088688959 -0.0061525415 -0.00053036466 -388.77417 0 477100 -388.77417 -388.77417 6.8728607e-06 0.00015255321 -0.00014019297 8.2583443e-06 -388.77417 0 477200 -388.77417 -388.77417 1.5444386e-08 1.7750297e-07 -1.8859783e-07 5.7428018e-08 -388.77417 0 477300 -388.77417 -388.77417 5.6547039e-09 1.9531154e-09 -1.6622948e-08 3.1633944e-08 -388.77417 0 477400 -388.77417 -388.77417 3.032567e-08 4.7592394e-08 1.353283e-08 2.9851786e-08 -388.77417 0 477448 -388.77417 -388.77417 -3.3386762e-09 -6.6442611e-09 -6.3716496e-09 2.999882e-09 -388.77417 0 Loop time of 1.05542 on 1 procs for 877 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 = -388.773847782 -388.774169142 -388.774169142 Force two-norm initial, final = 0.263921 1.20929e-11 Force max component initial, final = 0.250957 8.01928e-12 Final line search alpha, max atom move = 1 8.01928e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91521 | 0.91521 | 0.91521 | 0.0 | 86.72 Neigh | 0.020234 | 0.020234 | 0.020234 | 0.0 | 1.92 Comm | 0.053891 | 0.053891 | 0.053891 | 0.0 | 5.11 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.07 Other | | 0.06505 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 477448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477448 -388.79276 -388.79276 132.11208 150.77495 60.781714 184.77956 -388.79276 0 477500 -388.79295 -388.79295 -7.0049709 -3.7969977 -4.8150732 -12.402842 -388.79295 0 477600 -388.79296 -388.79296 0.0042184525 -0.024493673 0.25470302 -0.21755399 -388.79296 0 477700 -388.79296 -388.79296 -0.071252421 -0.083444365 -0.061040113 -0.069272785 -388.79296 0 477800 -388.79296 -388.79296 0.00047512762 0.00030114157 0.00056794459 0.00055629669 -388.79296 0 477900 -388.79296 -388.79296 -3.9662609e-07 -1.9329301e-07 -5.9184793e-07 -4.0473733e-07 -388.79296 0 478000 -388.79296 -388.79296 1.9789393e-08 3.0260881e-08 2.1157196e-08 7.9501003e-09 -388.79296 0 478057 -388.79296 -388.79296 2.3336912e-09 2.7632213e-09 1.7123603e-09 2.5254919e-09 -388.79296 0 Loop time of 0.928072 on 1 procs for 609 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 = -388.79276079 -388.792961521 -388.792961521 Force two-norm initial, final = 0.297801 5.90721e-12 Force max component initial, final = 0.223027 3.33554e-12 Final line search alpha, max atom move = 1 3.33554e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76649 | 0.76649 | 0.76649 | 0.0 | 82.59 Neigh | 0.040595 | 0.040595 | 0.040595 | 0.0 | 4.37 Comm | 0.044081 | 0.044081 | 0.044081 | 0.0 | 4.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.07 Other | | 0.07613 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 478057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478057 -388.82421 -388.82421 75.744598 60.776017 86.958673 79.499105 -388.82421 0 478100 -388.82431 -388.82431 0.29022314 0.28169458 -0.16978216 0.75875702 -388.82431 0 478200 -388.82432 -388.82432 0.090676517 0.1195719 0.09590905 0.056548598 -388.82432 0 478300 -388.82432 -388.82432 0.06182872 0.10406923 0.080111485 0.0013054415 -388.82432 0 478400 -388.82432 -388.82432 -0.0011747505 0.010282504 -0.00090621798 -0.012900538 -388.82432 0 478500 -388.82432 -388.82432 1.4242511e-05 4.1707808e-05 -8.3157847e-06 9.3355111e-06 -388.82432 0 478600 -388.82432 -388.82432 1.3702201e-08 -1.734954e-07 -1.49772e-07 3.6437401e-07 -388.82432 0 478700 -388.82432 -388.82432 -3.1328553e-09 -1.6798001e-09 -3.1760063e-09 -4.5427594e-09 -388.82432 0 478794 -388.82432 -388.82432 -2.7631086e-09 -3.6118854e-09 -1.8294883e-09 -2.847952e-09 -388.82432 0 Loop time of 0.828643 on 1 procs for 737 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 = -388.824211057 -388.824316612 -388.824316612 Force two-norm initial, final = 0.164638 6.22629e-12 Force max component initial, final = 0.10498 4.36083e-12 Final line search alpha, max atom move = 1 4.36083e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 86.58 Neigh | 0.0028999 | 0.0028999 | 0.0028999 | 0.0 | 0.35 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.25 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.08 Other | | 0.08881 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 478794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478794 -388.86259 -388.86259 -32.819707 -110.06379 88.389229 -76.784564 -388.86259 0 478800 -388.86299 -388.86299 5.2547096 11.922099 4.5789882 -0.73695821 -388.86299 0 478900 -388.86309 -388.86309 -0.72073467 0.039043131 -1.0442263 -1.1570209 -388.86309 0 479000 -388.86309 -388.86309 -0.041709872 -0.063777655 -0.03611321 -0.02523875 -388.86309 0 479100 -388.86309 -388.86309 -0.0016795872 -0.0019249453 -0.0013342028 -0.0017796135 -388.86309 0 479198 -388.86309 -388.86309 2.3561111e-06 -4.8684183e-05 5.7424119e-05 -1.6716025e-06 -388.86309 0 Loop time of 0.424339 on 1 procs for 404 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 = -388.8625911 -388.863093353 -388.863093353 Force two-norm initial, final = 0.207809 9.41553e-08 Force max component initial, final = 0.132886 6.93117e-08 Final line search alpha, max atom move = 1 6.93117e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34946 | 0.34946 | 0.34946 | 0.0 | 82.35 Neigh | 0.017463 | 0.017463 | 0.017463 | 0.0 | 4.12 Comm | 0.010749 | 0.010749 | 0.010749 | 0.0 | 2.53 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.04619 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 479198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479198 -388.9065 -388.9065 -137.5461 -222.69134 77.622791 -267.56975 -388.9065 0 479200 -388.90661 -388.90661 -15.740762 -3.9025285 -54.65947 11.339712 -388.90661 0 479300 -388.90825 -388.90825 -3.3410256 -4.0865978 -5.5244718 -0.4120071 -388.90825 0 479400 -388.90825 -388.90825 -1.7364253 -3.790968 -1.9365804 0.51827237 -388.90825 0 479500 -388.90825 -388.90825 4.9846874 6.560952 4.0021972 4.390913 -388.90825 0 479600 -388.90825 -388.90825 -0.074901769 0.067011501 -0.084180207 -0.2075366 -388.90825 0 479700 -388.90825 -388.90825 0.0090910452 0.011432075 0.0081128967 0.0077281643 -388.90825 0 479800 -388.90825 -388.90825 -0.00011273286 -0.00076451254 0.00055154903 -0.00012523509 -388.90825 0 479900 -388.90825 -388.90825 -1.1882542e-05 -2.7106062e-05 2.1352552e-05 -2.9894115e-05 -388.90825 0 480000 -388.90825 -388.90825 8.1117177e-09 8.5725204e-09 3.3545512e-09 1.2408081e-08 -388.90825 0 480097 -388.90825 -388.90825 -1.7238024e-09 -3.3032624e-09 8.4136201e-10 -2.7095068e-09 -388.90825 0 Loop time of 0.804872 on 1 procs for 899 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 = -388.906498891 -388.908254788 -388.908254788 Force two-norm initial, final = 0.446823 8.77742e-12 Force max component initial, final = 0.323017 3.98764e-12 Final line search alpha, max atom move = 1 3.98764e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68605 | 0.68605 | 0.68605 | 0.0 | 85.24 Neigh | 0.013354 | 0.013354 | 0.013354 | 0.0 | 1.66 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 2.97 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.12 Other | | 0.08046 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 480097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480097 -388.95969 -388.95969 -192.03997 -229.59825 63.905811 -410.42748 -388.95969 0 480100 -388.96039 -388.96039 510.09346 653.32116 217.97679 658.98242 -388.96039 0 480200 -388.96292 -388.96292 0.83110106 -2.9178716 4.0743783 1.3367965 -388.96292 0 480300 -388.96293 -388.96293 -0.57163211 -1.9322911 0.21237655 0.0050182203 -388.96293 0 480400 -388.96293 -388.96293 -0.2227735 -0.67721519 0.13970829 -0.13081359 -388.96293 0 480500 -388.96293 -388.96293 0.041684623 -0.46172103 0.087148251 0.49962665 -388.96293 0 480600 -388.96293 -388.96293 0.01214715 0.018142728 0.011220409 0.0070783138 -388.96293 0 480700 -388.96293 -388.96293 0.00011227907 0.00015739745 -5.2288102e-05 0.00023172784 -388.96293 0 480761 -388.96293 -388.96293 1.2536791e-06 1.3912722e-06 -1.3998403e-06 3.7696054e-06 -388.96293 0 Loop time of 1.06791 on 1 procs for 664 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 = -388.959691682 -388.962927682 -388.962927682 Force two-norm initial, final = 0.593603 7.47578e-09 Force max component initial, final = 0.495328 4.54975e-09 Final line search alpha, max atom move = 1 4.54975e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86405 | 0.86405 | 0.86405 | 0.0 | 80.91 Neigh | 0.061353 | 0.061353 | 0.061353 | 0.0 | 5.75 Comm | 0.034152 | 0.034152 | 0.034152 | 0.0 | 3.20 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.1075 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 480761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480761 -389.02492 -389.02492 -190.37332 -149.48713 50.50631 -472.13914 -389.02492 0 480800 -389.02879 -389.02879 2.2700996 -63.087665 70.912756 -1.0147924 -389.02879 0 480900 -389.02894 -389.02894 -0.61819632 5.731785 -2.5236027 -5.0627712 -389.02894 0 481000 -389.02895 -389.02895 -0.21807207 -0.91822067 -0.21662491 0.48062935 -389.02895 0 481100 -389.02895 -389.02895 0.22858811 0.48330179 1.2889094 -1.0864469 -389.02895 0 481200 -389.02895 -389.02895 0.0036569619 -0.0041843387 0.073433861 -0.058278637 -389.02895 0 481300 -389.02895 -389.02895 0.00017015916 0.00013715933 -0.00013276782 0.00050608596 -389.02895 0 481400 -389.02895 -389.02895 6.2171422e-05 5.2527215e-05 9.7033672e-05 3.695338e-05 -389.02895 0 481500 -389.02895 -389.02895 -1.4965551e-08 -1.381522e-07 1.4641415e-07 -5.31586e-08 -389.02895 0 481600 -389.02895 -389.02895 -6.7978133e-09 -2.7737336e-09 -5.7319804e-09 -1.1887726e-08 -389.02895 0 481700 -389.02895 -389.02895 7.3535331e-10 -4.1521707e-09 1.773802e-09 4.5844286e-09 -389.02895 0 481707 -389.02895 -389.02895 -2.309625e-09 2.4495833e-10 -8.0941938e-09 9.2036061e-10 -389.02895 0 Loop time of 1.01418 on 1 procs for 946 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 = -389.024915391 -389.028948436 -389.028948436 Force two-norm initial, final = 0.626762 1.02456e-11 Force max component initial, final = 0.569574 9.7581e-12 Final line search alpha, max atom move = 1 9.7581e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84936 | 0.84936 | 0.84936 | 0.0 | 83.75 Neigh | 0.043153 | 0.043153 | 0.043153 | 0.0 | 4.25 Comm | 0.026898 | 0.026898 | 0.026898 | 0.0 | 2.65 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.09 Other | | 0.09362 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 481707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481707 -389.1001 -389.1001 -180.99465 -74.200731 39.038693 -507.82192 -389.1001 0 481800 -389.10457 -389.10457 -1.1030161 1.4239458 -0.7539549 -3.9790393 -389.10457 0 481900 -389.10458 -389.10458 1.5872252 1.7870153 1.2094349 1.7652254 -389.10458 0 482000 -389.10458 -389.10458 0.03971985 0.22860042 -0.27298374 0.16354288 -389.10458 0 482100 -389.10458 -389.10458 0.059934964 0.073377784 0.087831725 0.018595384 -389.10458 0 482150 -389.10458 -389.10458 0.019164705 -0.01017547 0.026954382 0.040715202 -389.10458 0 Loop time of 0.692398 on 1 procs for 443 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100097059 -389.104581314 -389.104581314 Force two-norm initial, final = 0.651284 9.75882e-05 Force max component initial, final = 0.612387 4.91109e-05 Final line search alpha, max atom move = 1 4.91109e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54061 | 0.54061 | 0.54061 | 0.0 | 78.08 Neigh | 0.049912 | 0.049912 | 0.049912 | 0.0 | 7.21 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 1.93 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.07 Other | | 0.08799 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 482150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482150 -389.1794 -389.1794 -144.97028 13.991717 39.581472 -488.48404 -389.1794 0 482200 -389.18299 -389.18299 -1.4033748 -14.231887 -5.9278942 15.949657 -389.18299 0 482300 -389.18311 -389.18311 3.1116111 5.1609532 3.189682 0.98419801 -389.18311 0 482400 -389.18311 -389.18311 -0.19699027 -0.18679526 0.14307184 -0.54724739 -389.18311 0 482500 -389.18311 -389.18311 0.2376816 0.65859629 0.15639659 -0.1019481 -389.18311 0 482591 -389.18311 -389.18311 -9.9963594e-05 0.00017223067 -0.0021128751 0.0016407537 -389.18311 0 Loop time of 0.432048 on 1 procs for 441 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 = -389.179398849 -389.183111345 -389.183111345 Force two-norm initial, final = 0.619164 4.87612e-06 Force max component initial, final = 0.588875 2.54608e-06 Final line search alpha, max atom move = 1 2.54608e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31202 | 0.31202 | 0.31202 | 0.0 | 72.22 Neigh | 0.072087 | 0.072087 | 0.072087 | 0.0 | 16.68 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 3.39 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.0328 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 142 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 : 482591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482591 -389.25265 -389.25265 -121.80756 59.38517 38.181956 -462.9898 -389.25265 0 482600 -389.25485 -389.25485 182.29649 98.037382 122.97425 325.87783 -389.25485 0 482700 -389.25551 -389.25551 -0.30084555 -0.3149074 0.74058163 -1.3282109 -389.25551 0 482800 -389.25551 -389.25551 -0.61162012 -0.64858841 0.40254225 -1.5888142 -389.25551 0 482900 -389.25552 -389.25552 0.079272177 -0.43353418 0.12048431 0.55086639 -389.25552 0 483000 -389.25552 -389.25552 -0.40202844 -0.65821518 -0.34266854 -0.2052016 -389.25552 0 483100 -389.25552 -389.25552 0.011038498 0.041882513 -0.0059895918 -0.0027774274 -389.25552 0 483200 -389.25552 -389.25552 -0.002406904 -0.074922691 0.037174124 0.030527856 -389.25552 0 483300 -389.25552 -389.25552 0.00013182935 0.00073893695 0.00056687449 -0.00091032339 -389.25552 0 483400 -389.25552 -389.25552 4.8713475e-08 1.0402118e-07 -2.2224475e-08 6.4343715e-08 -389.25552 0 483500 -389.25552 -389.25552 -6.3780917e-09 2.0737645e-08 2.997954e-09 -4.2869874e-08 -389.25552 0 483530 -389.25552 -389.25552 -3.4218868e-08 -3.6980938e-08 -3.6741226e-08 -2.8934441e-08 -389.25552 0 Loop time of 1.26478 on 1 procs for 939 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252654456 -389.255515712 -389.255515712 Force two-norm initial, final = 0.58588 7.62798e-11 Force max component initial, final = 0.558013 4.45521e-11 Final line search alpha, max atom move = 1 4.45521e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 85.13 Neigh | 0.037942 | 0.037942 | 0.037942 | 0.0 | 3.00 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 2.03 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.1234 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 94 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 : 483530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483530 -389.31298 -389.31298 -115.67074 68.664507 12.101237 -427.77798 -389.31298 0 483600 -389.31501 -389.31501 9.1209198 7.7586711 0.14784253 19.456246 -389.31501 0 483700 -389.31506 -389.31506 -4.8196917 -4.8463886 -4.9428263 -4.6698603 -389.31506 0 483800 -389.31506 -389.31506 1.3016689 0.90618648 1.0386703 1.9601498 -389.31506 0 483900 -389.31506 -389.31506 0.087099223 -0.14804174 0.6708573 -0.26151789 -389.31506 0 484000 -389.31506 -389.31506 0.014266878 0.03329565 0.098835591 -0.089330607 -389.31506 0 484100 -389.31506 -389.31506 0.0020570076 0.0025000453 0.0019991425 0.0016718349 -389.31506 0 484200 -389.31506 -389.31506 0.0002066323 0.0014924385 0.00067544338 -0.0015479849 -389.31506 0 484300 -389.31506 -389.31506 -9.1453934e-09 3.0080019e-08 -1.2747499e-08 -4.4768701e-08 -389.31506 0 484400 -389.31506 -389.31506 8.2786536e-10 1.8310235e-10 4.0925037e-09 -1.79201e-09 -389.31506 0 484500 -389.31506 -389.31506 -1.0741224e-09 1.8636527e-09 6.4442897e-09 -1.153031e-08 -389.31506 0 484573 -389.31506 -389.31506 -4.4826894e-09 -4.7787236e-09 -9.6149508e-09 9.456062e-10 -389.31506 0 Loop time of 1.52297 on 1 procs for 1043 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 = -389.312981834 -389.31505747 -389.31505747 Force two-norm initial, final = 0.53691 1.36129e-11 Force max component initial, final = 0.515481 1.1583e-11 Final line search alpha, max atom move = 1 1.1583e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2281 | 1.2281 | 1.2281 | 0.0 | 80.64 Neigh | 0.061705 | 0.061705 | 0.061705 | 0.0 | 4.05 Comm | 0.06192 | 0.06192 | 0.06192 | 0.0 | 4.07 Output | 0.016046 | 0.016046 | 0.016046 | 0.0 | 1.05 Modify | 0.0211 | 0.0211 | 0.0211 | 0.0 | 1.39 Other | | 0.1341 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 152 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 : 484573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484573 -389.3557 -389.3557 -122.23054 22.89336 -18.959293 -370.62568 -389.3557 0 484600 -389.35682 -389.35682 -0.83875207 15.735561 5.7655014 -24.017318 -389.35682 0 484700 -389.35704 -389.35704 0.23813665 0.43016077 0.27271991 0.011529275 -389.35704 0 484800 -389.35704 -389.35704 0.14758822 0.23463608 0.056597923 0.15153066 -389.35704 0 484900 -389.35704 -389.35704 0.16714069 0.054480723 0.39011505 0.056826306 -389.35704 0 485000 -389.35704 -389.35704 -0.0024149139 -0.0038158876 -0.0019595591 -0.001469295 -389.35704 0 485100 -389.35704 -389.35704 6.8076012e-05 0.00015494661 -9.3461304e-05 0.00014274273 -389.35704 0 485200 -389.35704 -389.35704 6.9222708e-06 7.1577762e-06 6.6206752e-06 6.9883609e-06 -389.35704 0 485300 -389.35704 -389.35704 -9.0480407e-07 -9.2702484e-07 -8.9301007e-07 -8.9437729e-07 -389.35704 0 485400 -389.35704 -389.35704 -3.7244833e-08 -2.5573116e-08 -5.6046846e-08 -3.0114537e-08 -389.35704 0 485500 -389.35704 -389.35704 2.1996385e-09 3.5007881e-10 1.9274769e-09 4.3213598e-09 -389.35704 0 485512 -389.35704 -389.35704 2.2202192e-09 2.1833555e-09 -1.2253097e-09 5.7026119e-09 -389.35704 0 Loop time of 1.55083 on 1 procs for 939 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 = -389.355703106 -389.3570447 -389.3570447 Force two-norm initial, final = 0.456829 7.64316e-12 Force max component initial, final = 0.446536 6.8726e-12 Final line search alpha, max atom move = 1 6.8726e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2605 | 1.2605 | 1.2605 | 0.0 | 81.28 Neigh | 0.080284 | 0.080284 | 0.080284 | 0.0 | 5.18 Comm | 0.047149 | 0.047149 | 0.047149 | 0.0 | 3.04 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1617 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 88 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 : 485512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485512 -389.37879 -389.37879 -122.83168 -29.849371 -51.467635 -287.17804 -389.37879 0 485600 -389.3794 -389.3794 -10.840489 -8.0584896 -7.8479049 -16.615072 -389.3794 0 485700 -389.37944 -389.37944 -1.9923221 -3.6829379 -3.4761455 1.182117 -389.37944 0 485800 -389.37945 -389.37945 0.10596901 1.1208337 0.95686851 -1.7597952 -389.37945 0 485900 -389.37945 -389.37945 0.10307189 -0.0083273726 0.17961988 0.13792317 -389.37945 0 486000 -389.37945 -389.37945 0.015343408 -0.12019786 0.12560584 0.040622243 -389.37945 0 486100 -389.37945 -389.37945 0.0088743088 0.0075956257 0.010220582 0.0088067193 -389.37945 0 486200 -389.37945 -389.37945 0.00031179123 -0.00054929621 0.0013524389 0.00013223102 -389.37945 0 486300 -389.37945 -389.37945 -1.1729134e-07 -5.0564842e-07 4.1559863e-07 -2.6182423e-07 -389.37945 0 486400 -389.37945 -389.37945 -1.3685645e-08 -2.2829796e-08 3.2706358e-08 -5.0933497e-08 -389.37945 0 486500 -389.37945 -389.37945 -2.1445731e-09 -1.5102475e-08 5.1722821e-09 3.496474e-09 -389.37945 0 486519 -389.37945 -389.37945 -1.0093146e-08 -6.913075e-09 -9.9571934e-09 -1.340917e-08 -389.37945 0 Loop time of 1.27701 on 1 procs for 1007 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 = -389.378791021 -389.379449822 -389.379449822 Force two-norm initial, final = 0.357116 2.41853e-11 Force max component initial, final = 0.345934 1.61554e-11 Final line search alpha, max atom move = 1 1.61554e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 79.26 Neigh | 0.13708 | 0.13708 | 0.13708 | 0.0 | 10.73 Comm | 0.035855 | 0.035855 | 0.035855 | 0.0 | 2.81 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.09 Other | | 0.09047 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 294 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486519 -389.38094 -389.38094 -103.62176 -71.250237 -74.537653 -165.07739 -389.38094 0 486600 -389.38107 -389.38107 4.5780496 4.1961111 3.4949948 6.0430428 -389.38107 0 486700 -389.38107 -389.38107 -0.12947933 -0.14750331 -0.11372702 -0.12720767 -389.38107 0 486800 -389.38107 -389.38107 -0.00282368 0.00018576722 -0.0037760837 -0.0048807235 -389.38107 0 486900 -389.38107 -389.38107 -0.00042106987 -0.00042163954 -0.00042364553 -0.00041792455 -389.38107 0 487000 -389.38107 -389.38107 -1.1629158e-06 -1.1936822e-06 -1.0370642e-06 -1.258001e-06 -389.38107 0 487100 -389.38107 -389.38107 5.4964347e-09 -5.4439093e-09 1.7873471e-08 4.0597421e-09 -389.38107 0 487200 -389.38107 -389.38107 1.4777686e-09 1.368273e-09 1.3669671e-09 1.6980656e-09 -389.38107 0 487206 -389.38107 -389.38107 4.7042336e-09 4.8291668e-09 3.2830491e-09 6.0004848e-09 -389.38107 0 Loop time of 0.560439 on 1 procs for 687 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 = -389.380936209 -389.381071833 -389.381071833 Force two-norm initial, final = 0.235191 1.0561e-11 Force max component initial, final = 0.198816 7.22695e-12 Final line search alpha, max atom move = 1 7.22695e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46703 | 0.46703 | 0.46703 | 0.0 | 83.33 Neigh | 0.017964 | 0.017964 | 0.017964 | 0.0 | 3.21 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 3.24 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.13 Other | | 0.05642 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 487206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487206 -389.35968 -389.35968 -57.935896 -111.21393 -84.780639 22.186881 -389.35968 0 487300 -389.35992 -389.35992 0.021933935 -0.093296711 0.037252927 0.12184559 -389.35992 0 487400 -389.35992 -389.35992 -0.0045572499 -0.0040727886 -0.0047798277 -0.0048191335 -389.35992 0 487500 -389.35992 -389.35992 5.6274037e-05 4.9015762e-05 0.00014356326 -2.3756906e-05 -389.35992 0 487600 -389.35992 -389.35992 -5.8940455e-08 1.8826986e-08 -6.7862819e-08 -1.2778553e-07 -389.35992 0 487700 -389.35992 -389.35992 -4.3273099e-09 4.0479746e-09 -1.059537e-08 -6.4345339e-09 -389.35992 0 487800 -389.35992 -389.35992 2.0958398e-09 7.9137622e-11 8.7872884e-09 -2.5789065e-09 -389.35992 0 487817 -389.35992 -389.35992 6.5912746e-09 3.9194127e-09 4.2258175e-09 1.1628594e-08 -389.35992 0 Loop time of 0.831343 on 1 procs for 611 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 = -389.359675048 -389.359916417 -389.359916417 Force two-norm initial, final = 0.181465 1.65817e-11 Force max component initial, final = 0.133925 1.4001e-11 Final line search alpha, max atom move = 1 1.4001e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7468 | 0.7468 | 0.7468 | 0.0 | 89.83 Neigh | 0.0043268 | 0.0043268 | 0.0043268 | 0.0 | 0.52 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 1.89 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.08 Other | | 0.06368 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 487817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487817 -389.316 -389.316 -11.981563 -126.4331 -84.636977 175.12539 -389.316 0 487900 -389.31693 -389.31693 0.69972028 -0.34571593 3.9982202 -1.5533434 -389.31693 0 488000 -389.31694 -389.31694 0.0064798181 0.012082479 -0.049179233 0.056536209 -389.31694 0 488100 -389.31694 -389.31694 0.025448507 0.034626541 0.02166807 0.020050909 -389.31694 0 488200 -389.31694 -389.31694 0.0021067766 0.0018697811 0.0023467396 0.0021038091 -389.31694 0 488300 -389.31694 -389.31694 1.4178554e-08 1.434638e-07 -7.596327e-08 -2.496487e-08 -389.31694 0 488356 -389.31694 -389.31694 7.1512646e-09 -1.3654047e-08 -3.1760446e-10 3.5425445e-08 -389.31694 0 Loop time of 0.951364 on 1 procs for 539 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 = -389.315999958 -389.31693552 -389.31693552 Force two-norm initial, final = 0.301607 4.85059e-11 Force max component initial, final = 0.210873 4.26454e-11 Final line search alpha, max atom move = 1 4.26454e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76162 | 0.76162 | 0.76162 | 0.0 | 80.06 Neigh | 0.041822 | 0.041822 | 0.041822 | 0.0 | 4.40 Comm | 0.031035 | 0.031035 | 0.031035 | 0.0 | 3.26 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.1161 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 488356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488356 -389.25514 -389.25514 41.973884 -89.848568 -63.821997 279.59222 -389.25514 0 488400 -389.25694 -389.25694 3.4716231 8.8178219 -0.31119999 1.9082474 -389.25694 0 488500 -389.25698 -389.25698 2.6204397 1.8920458 2.9256518 3.0436213 -389.25698 0 488600 -389.25698 -389.25698 0.66652429 0.79656285 0.64856392 0.5544461 -389.25698 0 488700 -389.25698 -389.25698 0.46997219 0.40409276 0.40393658 0.60188722 -389.25698 0 488800 -389.25698 -389.25698 0.16009033 0.23586736 0.29622849 -0.051824858 -389.25698 0 488900 -389.25698 -389.25698 0.02000267 0.022466149 0.013111797 0.024430064 -389.25698 0 489000 -389.25698 -389.25698 0.0028587988 0.0033372246 0.001853736 0.0033854358 -389.25698 0 489080 -389.25698 -389.25698 1.9932066e-06 -0.0010205311 -0.0013582828 0.0023847935 -389.25698 0 Loop time of 1.09196 on 1 procs for 724 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 = -389.255135547 -389.256984801 -389.256984801 Force two-norm initial, final = 0.395471 3.54955e-06 Force max component initial, final = 0.336661 2.87082e-06 Final line search alpha, max atom move = 1 2.87082e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8242 | 0.8242 | 0.8242 | 0.0 | 75.48 Neigh | 0.040994 | 0.040994 | 0.040994 | 0.0 | 3.75 Comm | 0.069993 | 0.069993 | 0.069993 | 0.0 | 6.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.07 Other | | 0.1559 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489080 -389.18423 -389.18423 69.645516 -67.228391 -44.386401 320.55134 -389.18423 0 489100 -389.1866 -389.1866 -53.336227 -86.446611 -54.590453 -18.971617 -389.1866 0 489200 -389.18671 -389.18671 0.023841177 0.032686811 0.081865807 -0.043029087 -389.18671 0 489300 -389.18671 -389.18671 -1.0510365e-05 -0.0033503423 -0.0019778393 0.0052966505 -389.18671 0 489400 -389.18671 -389.18671 0.00056795557 0.00055867989 0.00073385208 0.00041133474 -389.18671 0 489500 -389.18671 -389.18671 4.8734812e-09 1.0688354e-07 -1.0952582e-07 1.7262721e-08 -389.18671 0 489600 -389.18671 -389.18671 -7.0553174e-09 -1.7270171e-08 -1.6734408e-08 1.2838627e-08 -389.18671 0 489611 -389.18671 -389.18671 2.4132368e-09 2.2004201e-09 3.5892132e-09 1.4500771e-09 -389.18671 0 Loop time of 0.472633 on 1 procs for 531 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 = -389.18422604 -389.186712701 -389.186712701 Force two-norm initial, final = 0.440047 9.65006e-12 Force max component initial, final = 0.386003 4.3228e-12 Final line search alpha, max atom move = 1 4.3228e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3815 | 0.3815 | 0.3815 | 0.0 | 80.72 Neigh | 0.027792 | 0.027792 | 0.027792 | 0.0 | 5.88 Comm | 0.01577 | 0.01577 | 0.01577 | 0.0 | 3.34 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Other | | 0.04688 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 489611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489611 -389.10993 -389.10993 91.859772 -16.679591 -57.174138 349.43304 -389.10993 0 489700 -389.11274 -389.11274 -0.41099416 6.1355091 -12.402056 5.0335647 -389.11274 0 489800 -389.11275 -389.11275 -1.0346102 -1.5328899 -1.2728266 -0.29811405 -389.11275 0 489900 -389.11275 -389.11275 -0.011715631 -0.032700043 -0.0096416106 0.0071947617 -389.11275 0 490000 -389.11275 -389.11275 3.5896299e-05 -0.0012906161 0.00093743877 0.00046086624 -389.11275 0 490100 -389.11275 -389.11275 3.6523908e-09 1.5269443e-06 5.500881e-07 -2.0660752e-06 -389.11275 0 490200 -389.11275 -389.11275 -2.4669361e-09 4.1659015e-09 -1.1920886e-08 3.5417579e-10 -389.11275 0 490241 -389.11275 -389.11275 -1.9666111e-09 -5.9527503e-09 -2.8395092e-09 2.8924264e-09 -389.11275 0 Loop time of 0.784406 on 1 procs for 630 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 = -389.109934106 -389.112749645 -389.112749645 Force two-norm initial, final = 0.470106 8.86124e-12 Force max component initial, final = 0.420824 7.17047e-12 Final line search alpha, max atom move = 1 7.17047e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66988 | 0.66988 | 0.66988 | 0.0 | 85.40 Neigh | 0.023903 | 0.023903 | 0.023903 | 0.0 | 3.05 Comm | 0.03094 | 0.03094 | 0.03094 | 0.0 | 3.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.05882 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 490241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490241 -389.0392 -389.0392 148.26079 93.516545 -68.412213 419.67804 -389.0392 0 490300 -389.04237 -389.04237 -63.198677 -43.508073 -74.594635 -71.493323 -389.04237 0 490400 -389.0424 -389.0424 1.0334328 1.4918798 0.68927451 0.91914423 -389.0424 0 490500 -389.0424 -389.0424 0.070371195 0.077705982 0.067162678 0.066244924 -389.0424 0 490600 -389.0424 -389.0424 0.00085551731 0.0018575817 -0.00021348533 0.00092245553 -389.0424 0 490700 -389.0424 -389.0424 -8.4757399e-07 6.0947921e-06 -6.3384348e-06 -2.2990793e-06 -389.0424 0 490800 -389.0424 -389.0424 -7.1279589e-08 -6.7388959e-08 -9.6371025e-08 -5.0078785e-08 -389.0424 0 490900 -389.0424 -389.0424 -1.6837663e-08 -1.5925438e-08 -1.3580195e-08 -2.1007355e-08 -389.0424 0 490970 -389.0424 -389.0424 -8.9890886e-10 -8.3657599e-10 -9.6879247e-10 -8.9135813e-10 -389.0424 0 Loop time of 1.29213 on 1 procs for 729 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 = -389.039198412 -389.042401123 -389.042401123 Force two-norm initial, final = 0.560037 2.27366e-12 Force max component initial, final = 0.505497 1.16749e-12 Final line search alpha, max atom move = 1 1.16749e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 81.51 Neigh | 0.062101 | 0.062101 | 0.062101 | 0.0 | 4.81 Comm | 0.052556 | 0.052556 | 0.052556 | 0.0 | 4.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.06 Other | | 0.1233 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 490970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490970 -388.97833 -388.97833 170.06711 178.20569 -82.416467 414.41211 -388.97833 0 491000 -388.98077 -388.98077 8.7794197 -4.4596091 5.7895194 25.008349 -388.98077 0 491100 -388.98092 -388.98092 6.6177274 5.8398274 5.8741096 8.1392452 -388.98092 0 491200 -388.98093 -388.98093 1.0926998 1.9499606 0.96206263 0.36607606 -388.98093 0 491300 -388.98094 -388.98094 0.11013054 -0.22039234 0.47807872 0.072705238 -388.98094 0 491400 -388.98094 -388.98094 -0.14433624 -0.20450163 -0.095090892 -0.13341618 -388.98094 0 491500 -388.98094 -388.98094 -0.0083487083 0.022700727 -0.041385693 -0.0063611583 -388.98094 0 491600 -388.98094 -388.98094 -0.001870607 -0.0033939985 -0.00040249439 -0.0018153282 -388.98094 0 491700 -388.98094 -388.98094 5.6221976e-06 4.6735796e-06 7.7329874e-06 4.4600259e-06 -388.98094 0 491800 -388.98094 -388.98094 3.1435859e-08 5.5578261e-08 -3.5247321e-08 7.3976636e-08 -388.98094 0 491900 -388.98094 -388.98094 2.1952553e-09 -1.8601127e-09 4.4725889e-09 3.9732898e-09 -388.98094 0 492000 -388.98094 -388.98094 -7.4625456e-10 -1.1474702e-09 -1.5585282e-09 4.6723474e-10 -388.98094 0 492083 -388.98094 -388.98094 -2.3004346e-09 -1.6276601e-09 -3.4851538e-09 -1.7884899e-09 -388.98094 0 Loop time of 1.01803 on 1 procs for 1113 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 = -388.978330045 -388.98093612 -388.98093612 Force two-norm initial, final = 0.576039 5.27211e-12 Force max component initial, final = 0.499287 4.20158e-12 Final line search alpha, max atom move = 1 4.20158e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.833 | 0.833 | 0.833 | 0.0 | 81.82 Neigh | 0.051975 | 0.051975 | 0.051975 | 0.0 | 5.11 Comm | 0.044431 | 0.044431 | 0.044431 | 0.0 | 4.36 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.11 Other | | 0.08723 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492083 -388.92855 -388.92855 141.48625 163.04938 -88.013813 349.42318 -388.92855 0 492100 -388.92988 -388.92988 -40.217637 -112.0679 38.004302 -46.589318 -388.92988 0 492200 -388.93016 -388.93016 -3.1714436 2.0882368 -4.3378858 -7.2646818 -388.93016 0 492300 -388.93016 -388.93016 -0.25798477 -0.27490261 -0.28404886 -0.21500283 -388.93016 0 492400 -388.93016 -388.93016 -0.069096817 -0.069487102 -0.054975976 -0.082827372 -388.93016 0 492500 -388.93016 -388.93016 0.013132251 0.0346713 -0.057085025 0.061810477 -388.93016 0 492600 -388.93016 -388.93016 -0.00012150762 0.00098179406 -0.00079168353 -0.0005546334 -388.93016 0 492700 -388.93016 -388.93016 1.6078178e-06 9.5595159e-07 2.5005514e-06 1.3669505e-06 -388.93016 0 492800 -388.93016 -388.93016 2.8757299e-08 3.0155464e-08 3.1162528e-08 2.4953904e-08 -388.93016 0 492842 -388.93016 -388.93016 -5.0758625e-08 -1.890117e-08 -3.0795309e-08 -1.025794e-07 -388.93016 0 Loop time of 0.795574 on 1 procs for 759 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 = -388.928554901 -388.930162818 -388.930162818 Force two-norm initial, final = 0.490866 1.3159e-10 Force max component initial, final = 0.421121 1.23614e-10 Final line search alpha, max atom move = 1 1.23614e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68501 | 0.68501 | 0.68501 | 0.0 | 86.10 Neigh | 0.014967 | 0.014967 | 0.014967 | 0.0 | 1.88 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.43 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.07528 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 492842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492842 -388.89002 -388.89002 80.323656 55.631396 -75.036603 260.37617 -388.89002 0 492900 -388.89074 -388.89074 2.8639726 8.9317378 1.6034156 -1.9432357 -388.89074 0 493000 -388.89076 -388.89076 -0.34287874 0.17514962 -1.5455437 0.34175786 -388.89076 0 493092 -388.89076 -388.89076 -0.0044781709 -0.018674757 -0.002549337 0.0077895817 -388.89076 0 Loop time of 0.220282 on 1 procs for 250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890018876 -388.890755879 -388.890755879 Force two-norm initial, final = 0.340638 2.56609e-05 Force max component initial, final = 0.313889 2.25155e-05 Final line search alpha, max atom move = 1 2.25155e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17132 | 0.17132 | 0.17132 | 0.0 | 77.77 Neigh | 0.020006 | 0.020006 | 0.020006 | 0.0 | 9.08 Comm | 0.0077019 | 0.0077019 | 0.0077019 | 0.0 | 3.50 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.10 Other | | 0.02099 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 493092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493092 -388.86438 -388.86438 40.085468 -41.955169 -49.999662 212.21124 -388.86438 0 493100 -388.86454 -388.86454 -21.420473 -16.381204 -16.806902 -31.073314 -388.86454 0 493200 -388.86473 -388.86473 -2.5709772 -5.9068511 -4.8157431 3.0096627 -388.86473 0 493300 -388.86473 -388.86473 0.035473062 -0.081419417 -0.11100143 0.29884003 -388.86473 0 493400 -388.86473 -388.86473 -0.0017749562 -0.011790442 -0.0079894571 0.01445503 -388.86473 0 493500 -388.86473 -388.86473 -7.3776837e-06 3.7152226e-05 -9.6318085e-07 -5.8322097e-05 -388.86473 0 493501 -388.86473 -388.86473 0.00071784694 -0.00042448709 0.00053601625 0.0020420117 -388.86473 0 Loop time of 0.656801 on 1 procs for 409 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 = -388.864377524 -388.864726318 -388.864726318 Force two-norm initial, final = 0.269839 2.63064e-06 Force max component initial, final = 0.255871 2.46164e-06 Final line search alpha, max atom move = 1 2.46164e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5179 | 0.5179 | 0.5179 | 0.0 | 78.85 Neigh | 0.029224 | 0.029224 | 0.029224 | 0.0 | 4.45 Comm | 0.040183 | 0.040183 | 0.040183 | 0.0 | 6.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.06 Other | | 0.06898 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 493501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493501 -388.85412 -388.85412 75.50356 1.2853941 -11.271848 236.49713 -388.85412 0 493600 -388.85447 -388.85447 3.7567109 2.3725643 6.3739216 2.523647 -388.85447 0 493700 -388.85447 -388.85447 0.042168947 0.05422405 0.013989328 0.058293463 -388.85447 0 493800 -388.85447 -388.85447 1.62835e-05 0.00021304587 -0.0002151579 5.0962525e-05 -388.85447 0 493900 -388.85447 -388.85447 3.1871838e-07 4.3757745e-07 5.6365486e-07 -4.5077156e-08 -388.85447 0 Loop time of 0.593082 on 1 procs for 399 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 = -388.854121545 -388.854469202 -388.854469202 Force two-norm initial, final = 0.286917 7.05123e-08 Force max component initial, final = 0.285185 1.89961e-08 Final line search alpha, max atom move = 1 1.89961e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50401 | 0.50401 | 0.50401 | 0.0 | 84.98 Neigh | 0.033979 | 0.033979 | 0.033979 | 0.0 | 5.73 Comm | 0.010606 | 0.010606 | 0.010606 | 0.0 | 1.79 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.06 Other | | 0.04408 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493900 -388.8599 -388.8599 159.85003 145.95038 36.807084 296.79263 -388.8599 0 494000 -388.86046 -388.86046 -1.3360371 -1.2012943 -1.7062485 -1.1005685 -388.86046 0 494100 -388.86046 -388.86046 0.49198354 0.059443344 0.91881389 0.49769339 -388.86046 0 494200 -388.86046 -388.86046 0.51737309 0.65674668 0.0025551621 0.89281745 -388.86046 0 494300 -388.86046 -388.86046 -0.0092377879 -0.14467996 0.073593611 0.043372988 -388.86046 0 494400 -388.86046 -388.86046 0.0031027887 -0.029948324 0.011884374 0.027372316 -388.86046 0 494500 -388.86046 -388.86046 0.00081280753 -0.009040382 -0.0010644003 0.012543205 -388.86046 0 494600 -388.86046 -388.86046 -0.00095491203 -0.002410309 -0.0025511076 0.0020966805 -388.86046 0 494625 -388.86046 -388.86046 -0.0004447846 -0.00044576347 -0.00044972409 -0.00043886623 -388.86046 0 Loop time of 1.3264 on 1 procs for 725 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 = -388.859895492 -388.860462756 -388.860462756 Force two-norm initial, final = 0.403073 1.13554e-06 Force max component initial, final = 0.357947 5.42611e-07 Final line search alpha, max atom move = 1 5.42611e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 78.73 Neigh | 0.073192 | 0.073192 | 0.073192 | 0.0 | 5.52 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 2.07 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.1805 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 494625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494625 -388.88159 -388.88159 143.70474 134.81918 68.169676 228.12537 -388.88159 0 494700 -388.88188 -388.88188 -5.1657024 1.9687485 -6.6710705 -10.794785 -388.88188 0 494800 -388.88188 -388.88188 -0.25278582 -0.066314295 -0.66567762 -0.026365535 -388.88188 0 494900 -388.88188 -388.88188 -0.64548911 -1.2347038 -0.61230821 -0.08945533 -388.88188 0 495000 -388.88188 -388.88188 0.010921222 0.0063061546 -0.087340515 0.11379803 -388.88188 0 495100 -388.88188 -388.88188 0.0013111982 -7.8408792e-05 0.0021934642 0.0018185393 -388.88188 0 495200 -388.88188 -388.88188 0.0029773189 -0.0017387262 0.0025648075 0.0081058754 -388.88188 0 495298 -388.88188 -388.88188 0.00027439518 0.00022955623 0.00028474364 0.00030888567 -388.88188 0 Loop time of 0.919147 on 1 procs for 673 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 = -388.881594376 -388.881878647 -388.881878647 Force two-norm initial, final = 0.331061 5.84919e-07 Force max component initial, final = 0.275207 3.72638e-07 Final line search alpha, max atom move = 1 3.72638e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78175 | 0.78175 | 0.78175 | 0.0 | 85.05 Neigh | 0.025345 | 0.025345 | 0.025345 | 0.0 | 2.76 Comm | 0.042916 | 0.042916 | 0.042916 | 0.0 | 4.67 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.07 Other | | 0.06835 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 495298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495298 -388.91421 -388.91421 49.443521 -18.692732 85.651531 81.371765 -388.91421 0 495300 -388.91423 -388.91423 -1.3048078 14.913098 -8.7638329 -10.063688 -388.91423 0 495400 -388.91435 -388.91435 -1.9981152 -1.4640463 -4.5673579 0.037058628 -388.91435 0 495500 -388.91435 -388.91435 -0.33123702 -0.49671691 -0.35020273 -0.14679143 -388.91435 0 495600 -388.91435 -388.91435 -0.41607927 -0.25766462 -0.32498009 -0.66559309 -388.91435 0 495700 -388.91435 -388.91435 0.086044695 0.078333509 0.092814616 0.08698596 -388.91435 0 495800 -388.91435 -388.91435 2.285525e-06 4.2628637e-05 4.4520964e-05 -8.0293026e-05 -388.91435 0 495900 -388.91435 -388.91435 2.0763699e-08 5.3745768e-07 -8.8185162e-07 4.0668504e-07 -388.91435 0 496000 -388.91435 -388.91435 -8.0444333e-10 -5.3104823e-09 3.2611832e-09 -3.6403084e-10 -388.91435 0 496063 -388.91435 -388.91435 2.6253793e-08 5.0437805e-08 1.9876745e-08 8.4468303e-09 -388.91435 0 Loop time of 0.567111 on 1 procs for 765 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 = -388.91421444 -388.914351972 -388.914351972 Force two-norm initial, final = 0.150898 6.73473e-11 Force max component initial, final = 0.103352 6.08706e-11 Final line search alpha, max atom move = 1 6.08706e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48222 | 0.48222 | 0.48222 | 0.0 | 85.03 Neigh | 0.0087974 | 0.0087974 | 0.0087974 | 0.0 | 1.55 Comm | 0.019026 | 0.019026 | 0.019026 | 0.0 | 3.35 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.13 Other | | 0.0562 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496063 -388.95403 -388.95403 -46.706828 -155.59295 99.217878 -83.745411 -388.95403 0 496100 -388.95464 -388.95464 -0.52641557 -1.2264121 -0.60545651 0.25262185 -388.95464 0 496200 -388.95464 -388.95464 -2.0394921 -3.7320317 -2.8658574 0.47941284 -388.95464 0 496300 -388.95464 -388.95464 -0.30690813 -0.28103516 -0.59115687 -0.048532353 -388.95464 0 496400 -388.95464 -388.95464 -0.32472707 -0.6007982 -0.32639072 -0.046992279 -388.95464 0 496500 -388.95465 -388.95465 0.0029959916 0.0016535567 0.0025742634 0.0047601548 -388.95465 0 496600 -388.95465 -388.95465 -1.0964207e-05 -2.5789202e-05 -1.3253529e-05 6.1501096e-06 -388.95465 0 496700 -388.95465 -388.95465 -1.7006587e-06 -1.9121839e-06 5.8498392e-07 -3.7747761e-06 -388.95465 0 496800 -388.95465 -388.95465 1.0547669e-08 2.4562838e-08 1.1148335e-08 -4.0681672e-09 -388.95465 0 496839 -388.95465 -388.95465 -4.6809165e-10 -8.4546846e-10 -1.6825521e-09 1.1237456e-09 -388.95465 0 Loop time of 0.785106 on 1 procs for 776 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 = -388.954033622 -388.954645035 -388.954645035 Force two-norm initial, final = 0.258224 3.70655e-12 Force max component initial, final = 0.187757 2.02968e-12 Final line search alpha, max atom move = 1 2.02968e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64419 | 0.64419 | 0.64419 | 0.0 | 82.05 Neigh | 0.046926 | 0.046926 | 0.046926 | 0.0 | 5.98 Comm | 0.020672 | 0.020672 | 0.020672 | 0.0 | 2.63 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.07239 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 496839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496839 -389.00071 -389.00071 -114.31146 -204.36301 96.415197 -234.98656 -389.00071 0 496900 -389.00231 -389.00231 3.1828949 -0.60277642 10.59279 -0.44132839 -389.00231 0 497000 -389.00232 -389.00232 -1.3621299 2.0893629 -4.9464626 -1.2292899 -389.00232 0 497100 -389.00233 -389.00233 -0.75221113 -2.5282226 1.9729056 -1.7013163 -389.00233 0 497200 -389.00233 -389.00233 -0.08992546 -0.066781761 -0.10025545 -0.10273917 -389.00233 0 497209 -389.00233 -389.00233 0.038404628 0.056686921 0.038609836 0.019917126 -389.00233 0 Loop time of 0.590695 on 1 procs for 370 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 = -389.000708431 -389.002328089 -389.002328089 Force two-norm initial, final = 0.412008 0.000149946 Force max component initial, final = 0.283529 6.83993e-05 Final line search alpha, max atom move = 1 6.83993e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49127 | 0.49127 | 0.49127 | 0.0 | 83.17 Neigh | 0.018475 | 0.018475 | 0.018475 | 0.0 | 3.13 Comm | 0.030201 | 0.030201 | 0.030201 | 0.0 | 5.11 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.06 Other | | 0.0503 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 497209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497209 -389.05562 -389.05562 -133.82256 -168.0611 89.460609 -322.86721 -389.05562 0 497300 -389.05811 -389.05811 9.5853373 27.39084 3.560911 -2.1957394 -389.05811 0 497400 -389.05812 -389.05812 0.43761301 0.85459552 0.42123343 0.037010066 -389.05812 0 497500 -389.05812 -389.05812 0.22475002 0.3537648 0.041955762 0.27852951 -389.05812 0 497600 -389.05812 -389.05812 -0.002202532 -0.0090055668 -0.071958279 0.07435625 -389.05812 0 497700 -389.05812 -389.05812 -0.00054968842 -0.0015450229 -0.00022080774 0.00011676537 -389.05812 0 497800 -389.05812 -389.05812 -1.3826379e-08 4.5404031e-08 -1.6090838e-07 7.402521e-08 -389.05812 0 497900 -389.05812 -389.05812 6.7458453e-08 5.0017514e-08 8.8004347e-08 6.4353498e-08 -389.05812 0 497967 -389.05812 -389.05812 -8.1340619e-09 -2.6853232e-08 9.9345711e-09 -7.4835246e-09 -389.05812 0 Loop time of 0.773723 on 1 procs for 758 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 = -389.055617321 -389.058119536 -389.058119536 Force two-norm initial, final = 0.476366 3.6666e-11 Force max component initial, final = 0.389469 3.23906e-11 Final line search alpha, max atom move = 1 3.23906e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62487 | 0.62487 | 0.62487 | 0.0 | 80.76 Neigh | 0.056345 | 0.056345 | 0.056345 | 0.0 | 7.28 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 2.92 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.11 Other | | 0.06893 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 497967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497967 -389.11828 -389.11828 -134.80577 -104.96667 74.704249 -374.15489 -389.11828 0 498000 -389.12113 -389.12113 -12.802239 29.090459 -42.792398 -24.704777 -389.12113 0 498100 -389.12129 -389.12129 -0.72672289 -1.2067056 -0.090629265 -0.88283382 -389.12129 0 498200 -389.12129 -389.12129 -2.1271001 -2.3946901 -1.6415115 -2.3450988 -389.12129 0 498300 -389.12129 -389.12129 0.49299249 0.55778575 0.57357775 0.34761398 -389.12129 0 498400 -389.12129 -389.12129 -0.27441143 -0.14362578 -0.21232218 -0.46728632 -389.12129 0 498432 -389.12129 -389.12129 -0.0048690838 -0.0054289887 -0.0088308079 -0.00034745474 -389.12129 0 Loop time of 0.523649 on 1 procs for 465 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 = -389.118276259 -389.12128849 -389.12128849 Force two-norm initial, final = 0.505329 2.42978e-05 Force max component initial, final = 0.451215 1.0644e-05 Final line search alpha, max atom move = 1 1.0644e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41538 | 0.41538 | 0.41538 | 0.0 | 79.32 Neigh | 0.038219 | 0.038219 | 0.038219 | 0.0 | 7.30 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 2.70 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.09 Other | | 0.05533 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498432 -389.18469 -389.18469 -126.89818 -42.125826 53.413184 -391.9819 -389.18469 0 498500 -389.1875 -389.1875 7.7894043 17.966537 -12.430788 17.832464 -389.1875 0 498600 -389.18754 -389.18754 -0.33356256 -0.25465982 1.2547669 -2.0007948 -389.18754 0 498700 -389.18755 -389.18755 0.37558276 -0.26901392 0.26771794 1.1280443 -389.18755 0 498800 -389.18755 -389.18755 -0.0021873238 -0.027938464 0.044988653 -0.02361216 -389.18755 0 498900 -389.18755 -389.18755 -0.035374775 -0.049214374 -0.053796533 -0.0031134194 -389.18755 0 499000 -389.18755 -389.18755 0.00012911007 5.6301625e-05 0.0001103384 0.00022069018 -389.18755 0 499100 -389.18755 -389.18755 1.5170924e-06 3.4763863e-05 -1.5179866e-05 -1.503272e-05 -389.18755 0 499166 -389.18755 -389.18755 1.4465767e-08 -2.3189954e-08 5.0048985e-09 6.1582356e-08 -389.18755 0 Loop time of 0.914383 on 1 procs for 734 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 = -389.184690465 -389.187545887 -389.187545887 Force two-norm initial, final = 0.505812 1.39614e-09 Force max component initial, final = 0.472595 2.99336e-10 Final line search alpha, max atom move = 1 2.99336e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76511 | 0.76511 | 0.76511 | 0.0 | 83.68 Neigh | 0.027499 | 0.027499 | 0.027499 | 0.0 | 3.01 Comm | 0.032954 | 0.032954 | 0.032954 | 0.0 | 3.60 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.08 Other | | 0.08791 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499166 -389.24827 -389.24827 -121.48233 18.090566 30.19754 -412.7351 -389.24827 0 499200 -389.25074 -389.25074 -4.8318199 11.56878 -18.432204 -7.632035 -389.25074 0 499300 -389.25084 -389.25084 0.92132715 -0.46563846 2.2787156 0.95090428 -389.25084 0 499400 -389.25084 -389.25084 0.047178142 0.043212887 0.046504083 0.051817456 -389.25084 0 499500 -389.25084 -389.25084 -0.00027189283 -0.00020448201 -0.00038740089 -0.00022379559 -389.25084 0 499600 -389.25084 -389.25084 2.8787558e-09 -4.8823452e-08 5.5552104e-08 1.9076154e-09 -389.25084 0 499700 -389.25084 -389.25084 -4.8932126e-09 -8.6530973e-09 -1.6976508e-09 -4.3288899e-09 -389.25084 0 499727 -389.25084 -389.25084 -6.6651185e-09 -1.2705834e-08 -6.1456844e-09 -1.1438373e-09 -389.25084 0 Loop time of 0.992249 on 1 procs for 561 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 = -389.248273689 -389.250838182 -389.250838182 Force two-norm initial, final = 0.520073 1.70931e-11 Force max component initial, final = 0.497506 1.531e-11 Final line search alpha, max atom move = 1 1.531e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84081 | 0.84081 | 0.84081 | 0.0 | 84.74 Neigh | 0.038166 | 0.038166 | 0.038166 | 0.0 | 3.85 Comm | 0.032479 | 0.032479 | 0.032479 | 0.0 | 3.27 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.06 Other | | 0.08003 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 499727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499727 -389.30256 -389.30256 -84.501394 86.963545 32.462105 -372.92983 -389.30256 0 499800 -389.30418 -389.30418 11.497001 37.531579 5.1585703 -8.1991456 -389.30418 0 499900 -389.30423 -389.30423 -0.14068734 0.039043571 -0.39080906 -0.070296543 -389.30423 0 500000 -389.30423 -389.30423 -0.069996255 -0.082815567 -0.05028556 -0.076887638 -389.30423 0 500100 -389.30423 -389.30423 0.0071976333 0.0016344171 0.005800371 0.014158112 -389.30423 0 500200 -389.30423 -389.30423 -0.000105949 -0.00015702576 -6.1618586e-05 -9.9202643e-05 -389.30423 0 500300 -389.30423 -389.30423 3.1812221e-06 3.1329892e-06 3.423133e-06 2.9875442e-06 -389.30423 0 500400 -389.30423 -389.30423 -7.6416475e-09 -4.8053255e-08 5.5885066e-08 -3.0756754e-08 -389.30423 0 500500 -389.30423 -389.30423 4.4198041e-09 1.9683327e-08 9.0349469e-09 -1.5458862e-08 -389.30423 0 500600 -389.30423 -389.30423 -1.7647835e-09 -1.8179113e-09 6.692706e-10 -4.1457098e-09 -389.30423 0 500656 -389.30423 -389.30423 2.252607e-09 1.3878153e-10 3.7375646e-09 2.881475e-09 -389.30423 0 Loop time of 0.998246 on 1 procs for 929 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 = -389.302559527 -389.304229141 -389.304229141 Force two-norm initial, final = 0.475614 5.84292e-12 Force max component initial, final = 0.449435 4.50315e-12 Final line search alpha, max atom move = 1 4.50315e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79378 | 0.79378 | 0.79378 | 0.0 | 79.52 Neigh | 0.096945 | 0.096945 | 0.096945 | 0.0 | 9.71 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 2.64 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.09 Other | | 0.08006 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 500656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500656 -389.3404 -389.3404 -68.136888 93.659896 13.241041 -311.3116 -389.3404 0 500700 -389.34127 -389.34127 -2.3467846 3.2424226 -1.6265784 -8.6561979 -389.34127 0 500800 -389.34131 -389.34131 0.075536759 -0.41814311 -0.09606002 0.74081341 -389.34131 0 500900 -389.34132 -389.34132 0.0054088109 0.0068618848 -0.019359127 0.028723675 -389.34132 0 501000 -389.34132 -389.34132 -0.01071397 0.10939272 -0.045826689 -0.095707942 -389.34132 0 501100 -389.34132 -389.34132 -0.00017338798 -5.0682205e-05 -0.00057129884 0.00010181709 -389.34132 0 501200 -389.34132 -389.34132 -5.1504843e-06 -5.3779671e-06 -6.3051779e-06 -3.7683079e-06 -389.34132 0 501300 -389.34132 -389.34132 2.0948876e-09 -8.3139293e-09 9.5304194e-09 5.0681728e-09 -389.34132 0 501400 -389.34132 -389.34132 5.5394775e-09 1.314422e-08 4.0469346e-09 -5.7272258e-10 -389.34132 0 501500 -389.34132 -389.34132 1.3205892e-09 6.4699665e-09 4.5273416e-09 -7.0355406e-09 -389.34132 0 501523 -389.34132 -389.34132 1.7068681e-09 2.3468635e-09 2.4692751e-09 3.0446555e-10 -389.34132 0 Loop time of 1.03963 on 1 procs for 867 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 = -389.34040484 -389.341315215 -389.341315215 Force two-norm initial, final = 0.39791 4.71362e-12 Force max component initial, final = 0.375124 2.97486e-12 Final line search alpha, max atom move = 1 2.97486e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85631 | 0.85631 | 0.85631 | 0.0 | 82.37 Neigh | 0.025614 | 0.025614 | 0.025614 | 0.0 | 2.46 Comm | 0.040404 | 0.040404 | 0.040404 | 0.0 | 3.89 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.1161 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 501523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501523 -389.35889 -389.35889 -72.887081 38.948622 -16.482226 -241.12764 -389.35889 0 501600 -389.35926 -389.35926 6.8429457 6.7715493 5.6309787 8.1263091 -389.35926 0 501700 -389.35927 -389.35927 -0.76330845 -0.76936641 -0.53157603 -0.9889829 -389.35927 0 501800 -389.35927 -389.35927 -0.0089631464 -0.012938799 -0.0067000347 -0.0072506056 -389.35927 0 501900 -389.35927 -389.35927 -1.4060071e-07 5.762723e-07 -5.3738246e-07 -4.6069197e-07 -389.35927 0 502000 -389.35927 -389.35927 -1.1583738e-08 1.5752157e-09 -1.8252448e-09 -3.4501186e-08 -389.35927 0 502012 -389.35927 -389.35927 -2.9159825e-08 -2.1978933e-07 7.1903288e-08 6.0406564e-08 -389.35927 0 Loop time of 0.70143 on 1 procs for 489 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 = -389.358888626 -389.359270683 -389.359270683 Force two-norm initial, final = 0.296837 3.00647e-10 Force max component initial, final = 0.290522 2.64741e-10 Final line search alpha, max atom move = 1 2.64741e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56717 | 0.56717 | 0.56717 | 0.0 | 80.86 Neigh | 0.025871 | 0.025871 | 0.025871 | 0.0 | 3.69 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 2.00 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.08 Other | | 0.09374 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 502012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502012 -389.35698 -389.35698 -75.120073 -14.991023 -44.092484 -166.27671 -389.35698 0 502100 -389.35711 -389.35711 10.380676 16.822056 14.65438 -0.33440899 -389.35711 0 502200 -389.35712 -389.35712 -1.679181 -1.4280278 -2.134189 -1.475326 -389.35712 0 502300 -389.35712 -389.35712 -0.11616452 -0.38920244 0.20466926 -0.16396037 -389.35712 0 502400 -389.35712 -389.35712 -0.003154952 0.0068681095 -0.007885005 -0.0084479605 -389.35712 0 502500 -389.35712 -389.35712 -0.00045542338 -0.0017288653 0.0025061857 -0.0021435906 -389.35712 0 502600 -389.35712 -389.35712 0.00013730004 0.00014497065 0.00017341643 9.3513034e-05 -389.35712 0 502690 -389.35712 -389.35712 5.395898e-06 -1.4127289e-06 6.5417894e-06 1.1058634e-05 -389.35712 0 Loop time of 0.74238 on 1 procs for 678 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 = -389.356977371 -389.357117822 -389.357117822 Force two-norm initial, final = 0.20938 1.60538e-08 Force max component initial, final = 0.200316 1.33236e-08 Final line search alpha, max atom move = 1 1.33236e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61196 | 0.61196 | 0.61196 | 0.0 | 82.43 Neigh | 0.037661 | 0.037661 | 0.037661 | 0.0 | 5.07 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 2.44 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.09 Other | | 0.07384 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502690 -389.33307 -389.33307 -48.560298 -59.569386 -65.913628 -20.197879 -389.33307 0 502700 -389.33333 -389.33333 -1.6336096 5.203932 3.6970192 -13.80178 -389.33333 0 502800 -389.33334 -389.33334 0.082045417 0.16620921 0.058870699 0.021056343 -389.33334 0 502900 -389.33334 -389.33334 0.056056604 0.053241923 0.042980652 0.071947238 -389.33334 0 503000 -389.33334 -389.33334 0.0044676068 -0.011012962 -0.00054785925 0.024963642 -389.33334 0 503100 -389.33334 -389.33334 1.2876679e-06 4.6411514e-06 -9.3224275e-05 9.2446127e-05 -389.33334 0 503200 -389.33334 -389.33334 -6.5671469e-09 -1.2257946e-07 -1.4086982e-07 2.4374784e-07 -389.33334 0 503300 -389.33334 -389.33334 5.1146656e-09 7.4500181e-09 4.596025e-09 3.2979538e-09 -389.33334 0 503322 -389.33334 -389.33334 3.3338247e-09 1.8817056e-09 1.0629802e-09 7.0567882e-09 -389.33334 0 Loop time of 0.628752 on 1 procs for 632 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 = -389.333070683 -389.333335379 -389.333335379 Force two-norm initial, final = 0.128817 9.10143e-12 Force max component initial, final = 0.0793993 8.49997e-12 Final line search alpha, max atom move = 1 8.49997e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54283 | 0.54283 | 0.54283 | 0.0 | 86.33 Neigh | 0.0046372 | 0.0046372 | 0.0046372 | 0.0 | 0.74 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 2.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.0654 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 503322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503322 -389.2871 -389.2871 -21.95787 -108.50796 -79.770193 122.40455 -389.2871 0 503400 -389.28796 -389.28796 1.2063393 0.799627 2.0030438 0.81634702 -389.28796 0 503500 -389.28796 -389.28796 2.0113682 2.0461681 1.6492409 2.3386955 -389.28796 0 503600 -389.28796 -389.28796 0.073628423 0.055715379 0.40340827 -0.23823838 -389.28796 0 503700 -389.28796 -389.28796 0.15898567 0.086983415 0.1235474 0.26642619 -389.28796 0 503800 -389.28796 -389.28796 0.0081996976 -0.0089219644 0.017661036 0.015860021 -389.28796 0 503900 -389.28796 -389.28796 -3.1357167e-05 -2.840282e-05 3.1201032e-05 -9.6869713e-05 -389.28796 0 504000 -389.28796 -389.28796 9.47052e-08 7.4167953e-08 -1.3583488e-07 3.4578253e-07 -389.28796 0 504100 -389.28796 -389.28796 4.5505347e-09 -3.5866419e-09 -5.5690404e-09 2.2807286e-08 -389.28796 0 504200 -389.28796 -389.28796 2.1617902e-08 -2.7396959e-08 4.4822028e-08 4.7428636e-08 -389.28796 0 504233 -389.28796 -389.28796 -1.0119431e-09 -3.4955946e-09 -7.9669644e-10 1.2564618e-09 -389.28796 0 Loop time of 0.677996 on 1 procs for 911 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 = -389.287097461 -389.287960275 -389.287960275 Force two-norm initial, final = 0.247529 9.18741e-12 Force max component initial, final = 0.147439 4.21108e-12 Final line search alpha, max atom move = 1 4.21108e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58162 | 0.58162 | 0.58162 | 0.0 | 85.79 Neigh | 0.0052061 | 0.0052061 | 0.0052061 | 0.0 | 0.77 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 3.14 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.12 Other | | 0.06888 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 13 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 : 504233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504233 -389.22256 -389.22256 7.7927911 -120.85689 -85.140904 229.37616 -389.22256 0 504300 -389.22425 -389.22425 -0.072108247 -0.6239188 -0.18316955 0.5907636 -389.22425 0 504400 -389.22425 -389.22425 0.015517175 -0.13538031 0.05352714 0.12840469 -389.22425 0 504500 -389.22425 -389.22425 -0.02349871 -0.039837906 -0.012970695 -0.017687529 -389.22425 0 504520 -389.22425 -389.22425 -0.00031991329 -0.0036809747 0.0018938915 0.00082734338 -389.22425 0 Loop time of 0.285586 on 1 procs for 287 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222559369 -389.224249688 -389.224249688 Force two-norm initial, final = 0.364612 6.34592e-06 Force max component initial, final = 0.276282 4.43464e-06 Final line search alpha, max atom move = 1 4.43464e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23594 | 0.23594 | 0.23594 | 0.0 | 82.62 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 5.92 Comm | 0.0073245 | 0.0073245 | 0.0073245 | 0.0 | 2.56 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.10 Other | | 0.02508 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 24 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 : 504520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504520 -389.14525 -389.14525 27.056734 -125.90594 -80.607071 287.68321 -389.14525 0 504600 -389.14767 -389.14767 -2.3863839 2.0551687 -16.283548 7.0692271 -389.14767 0 504700 -389.14769 -389.14769 -0.19038587 0.016317554 -0.49613922 -0.091335938 -389.14769 0 504800 -389.14769 -389.14769 -0.81118368 -0.44438762 -0.67880776 -1.3103557 -389.14769 0 504900 -389.14769 -389.14769 0.065457272 0.049815222 0.14828626 -0.0017296701 -389.14769 0 505000 -389.14769 -389.14769 0.00039800927 -0.00023155412 0.00029469152 0.0011308904 -389.14769 0 505100 -389.14769 -389.14769 -6.03566e-05 0.00013936877 -0.00019441214 -0.00012602643 -389.14769 0 505200 -389.14769 -389.14769 1.8242964e-05 1.5722795e-05 1.8782896e-05 2.0223199e-05 -389.14769 0 505276 -389.14769 -389.14769 -2.1045144e-07 -2.3916464e-07 -2.2220859e-07 -1.6998109e-07 -389.14769 0 Loop time of 0.970579 on 1 procs for 756 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 = -389.145253966 -389.147688633 -389.147688633 Force two-norm initial, final = 0.433681 4.67274e-10 Force max component initial, final = 0.346516 2.88149e-10 Final line search alpha, max atom move = 1 2.88149e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78989 | 0.78989 | 0.78989 | 0.0 | 81.38 Neigh | 0.027336 | 0.027336 | 0.027336 | 0.0 | 2.82 Comm | 0.035726 | 0.035726 | 0.035726 | 0.0 | 3.68 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.08 Other | | 0.1168 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 505276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505276 -389.10024 -389.10024 125.75319 29.495426 14.71277 333.05138 -389.10024 0 505300 -389.10123 -389.10123 -28.940117 -4.801988 -39.785335 -42.233027 -389.10123 0 505400 -389.10137 -389.10137 0.14827423 -0.047064341 -0.55051141 1.0423984 -389.10137 0 505500 -389.10137 -389.10137 -0.038175358 0.26827942 -0.38086436 -0.001941128 -389.10137 0 505600 -389.10137 -389.10137 -0.0037121922 -0.0014954072 -0.0094194754 -0.00022169405 -389.10137 0 505700 -389.10137 -389.10137 3.5367273e-05 0.0013605979 -0.00039013598 -0.0008643601 -389.10137 0 505800 -389.10137 -389.10137 3.6110707e-07 3.2603168e-07 4.2855354e-07 3.2873597e-07 -389.10137 0 505900 -389.10137 -389.10137 -2.6429523e-09 3.4717207e-08 -3.646866e-08 -6.1774045e-09 -389.10137 0 506000 -389.10137 -389.10137 7.1767723e-10 -4.4852894e-09 -6.4927357e-09 1.3131057e-08 -389.10137 0 506025 -389.10137 -389.10137 -9.9406432e-10 1.3288063e-09 -2.2344367e-09 -2.0765626e-09 -389.10137 0 Loop time of 1.09724 on 1 procs for 749 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 = -389.100244918 -389.10136957 -389.10136957 Force two-norm initial, final = 0.416505 5.71304e-12 Force max component initial, final = 0.401182 2.69213e-12 Final line search alpha, max atom move = 1 2.69213e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92888 | 0.92888 | 0.92888 | 0.0 | 84.66 Neigh | 0.041048 | 0.041048 | 0.041048 | 0.0 | 3.74 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 3.10 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.06 Other | | 0.09248 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 506025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506025 -389.01181 -389.01181 95.20001 -69.301125 -45.313597 400.21475 -389.01181 0 506100 -389.01568 -389.01568 29.825564 30.183878 33.575804 25.717009 -389.01568 0 506200 -389.01575 -389.01575 -0.0077758228 -0.2678783 0.12921156 0.11533927 -389.01575 0 506300 -389.01575 -389.01575 0.0029856078 0.011454062 -0.0081076278 0.0056103896 -389.01575 0 506400 -389.01575 -389.01575 0.0007006853 0.0012430923 0.00058210616 0.00027685748 -389.01575 0 506500 -389.01575 -389.01575 1.1521789e-05 1.7638621e-05 6.4451664e-06 1.0481579e-05 -389.01575 0 506560 -389.01575 -389.01575 -7.4342513e-09 -3.8223063e-09 -3.9164578e-09 -1.456399e-08 -389.01575 0 Loop time of 0.412351 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011807715 -389.015751197 -389.015751197 Force two-norm initial, final = 0.542899 2.0927e-11 Force max component initial, final = 0.482167 1.75425e-11 Final line search alpha, max atom move = 1 1.75425e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33162 | 0.33162 | 0.33162 | 0.0 | 80.42 Neigh | 0.02776 | 0.02776 | 0.02776 | 0.0 | 6.73 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 3.40 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.11 Other | | 0.03839 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 506560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506560 -388.93275 -388.93275 175.98237 72.737008 -31.015079 486.22517 -388.93275 0 506600 -388.93708 -388.93708 -70.214051 -144.26773 -60.05179 -6.3226343 -388.93708 0 506700 -388.93727 -388.93727 0.28247451 -0.26008783 0.45121324 0.65629811 -388.93727 0 506800 -388.93727 -388.93727 -0.17310201 0.048833346 -0.218259 -0.34988037 -388.93727 0 506900 -388.93727 -388.93727 -0.028620094 -0.0018283823 0.15913487 -0.24316677 -388.93727 0 507000 -388.93727 -388.93727 -0.025681206 -0.023825098 -0.02717038 -0.026048139 -388.93727 0 507100 -388.93727 -388.93727 -0.0029545932 -0.0029738073 -0.0027769875 -0.0031129848 -388.93727 0 507200 -388.93727 -388.93727 -0.0007241215 -0.00079436558 -0.0007041834 -0.00067381551 -388.93727 0 507300 -388.93727 -388.93727 5.5803053e-07 -2.3598301e-06 3.5771305e-06 4.567912e-07 -388.93727 0 507400 -388.93727 -388.93727 4.2575778e-09 2.2779614e-08 8.4321286e-09 -1.8439009e-08 -388.93727 0 507500 -388.93727 -388.93727 -1.4641063e-09 -7.7513574e-10 -3.8297865e-09 2.1260346e-10 -388.93727 0 507537 -388.93727 -388.93727 -5.7221381e-09 -2.0662064e-09 -9.3262515e-09 -5.7739564e-09 -388.93727 0 Loop time of 1.48373 on 1 procs for 977 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 = -388.932754846 -388.937270114 -388.937270114 Force two-norm initial, final = 0.636635 1.37942e-11 Force max component initial, final = 0.585907 1.12441e-11 Final line search alpha, max atom move = 1 1.12441e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 78.27 Neigh | 0.035584 | 0.035584 | 0.035584 | 0.0 | 2.40 Comm | 0.058269 | 0.058269 | 0.058269 | 0.0 | 3.93 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.017143 | 0.017143 | 0.017143 | 0.0 | 1.16 Other | | 0.2113 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 82 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 : 507537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507537 -388.86654 -388.86654 225.63516 217.87104 -45.646481 504.68091 -388.86654 0 507600 -388.8707 -388.8707 2.3768666 3.9541819 4.3539025 -1.1774845 -388.8707 0 507700 -388.87083 -388.87083 4.5140446 3.0977949 4.6847733 5.7595654 -388.87083 0 507800 -388.87083 -388.87083 -0.69526073 -0.88590513 -0.7407987 -0.45907837 -388.87083 0 507900 -388.87083 -388.87083 0.057564294 -0.043891499 0.053662269 0.16292211 -388.87083 0 508000 -388.87083 -388.87083 0.013078226 -0.063920789 0.0089710612 0.094184404 -388.87083 0 508100 -388.87083 -388.87083 1.8953126e-05 8.2014698e-05 0.0021057924 -0.0021309477 -388.87083 0 508200 -388.87083 -388.87083 -2.7129193e-05 -0.00012249261 -5.2023488e-05 9.3128516e-05 -388.87083 0 508291 -388.87083 -388.87083 -4.7214294e-07 -4.1817646e-07 -3.6368054e-07 -6.3457181e-07 -388.87083 0 Loop time of 1.02335 on 1 procs for 754 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 = -388.866542541 -388.870828604 -388.870828604 Force two-norm initial, final = 0.695911 1.72207e-09 Force max component initial, final = 0.608363 7.64874e-10 Final line search alpha, max atom move = 1 7.64874e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83067 | 0.83067 | 0.83067 | 0.0 | 81.17 Neigh | 0.074887 | 0.074887 | 0.074887 | 0.0 | 7.32 Comm | 0.034699 | 0.034699 | 0.034699 | 0.0 | 3.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.07 Other | | 0.08228 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 508291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508291 -388.81412 -388.81412 199.18702 240.61152 -73.069671 430.01922 -388.81412 0 508300 -388.81629 -388.81629 151.81367 137.28729 137.93775 180.21597 -388.81629 0 508400 -388.8172 -388.8172 0.16891153 -0.34482587 0.78896715 0.062593305 -388.8172 0 508500 -388.8172 -388.8172 0.46144243 -0.4364477 1.3656847 0.45509031 -388.8172 0 508600 -388.8172 -388.8172 0.24590014 0.27417949 0.027707681 0.43581325 -388.8172 0 508700 -388.8172 -388.8172 -0.14144159 -0.18701868 -0.45644788 0.21914178 -388.8172 0 508738 -388.8172 -388.8172 0.0056346445 -0.035605905 0.070569904 -0.018060065 -388.8172 0 Loop time of 0.366574 on 1 procs for 447 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 = -388.814124946 -388.817202595 -388.817202595 Force two-norm initial, final = 0.621714 0.000106631 Force max component initial, final = 0.518609 8.51745e-05 Final line search alpha, max atom move = 1 8.51745e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29089 | 0.29089 | 0.29089 | 0.0 | 79.35 Neigh | 0.028307 | 0.028307 | 0.028307 | 0.0 | 7.72 Comm | 0.012313 | 0.012313 | 0.012313 | 0.0 | 3.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.0345 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 508738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508738 -388.77273 -388.77273 115.02406 135.08893 -95.732593 305.71585 -388.77273 0 508800 -388.77426 -388.77426 4.8330413 5.2876157 4.881814 4.3296942 -388.77426 0 508900 -388.77431 -388.77431 0.77650973 -1.0304182 2.5751459 0.78480143 -388.77431 0 509000 -388.77431 -388.77431 0.20283398 -0.27193438 0.48754935 0.39288698 -388.77431 0 509100 -388.77431 -388.77431 0.083349605 0.081172556 0.06555877 0.10331749 -388.77431 0 509200 -388.77432 -388.77432 -0.10340762 -0.0071657815 -0.095492833 -0.20756424 -388.77432 0 509242 -388.77432 -388.77432 -0.05377796 -0.06876675 -0.089752327 -0.0028148032 -388.77432 0 Loop time of 0.771228 on 1 procs for 504 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 = -388.772729184 -388.774315048 -388.774315048 Force two-norm initial, final = 0.432214 0.00013773 Force max component initial, final = 0.368864 0.000108358 Final line search alpha, max atom move = 1 0.000108358 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59588 | 0.59588 | 0.59588 | 0.0 | 77.26 Neigh | 0.049722 | 0.049722 | 0.049722 | 0.0 | 6.45 Comm | 0.029982 | 0.029982 | 0.029982 | 0.0 | 3.89 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.095 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 509242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509242 -388.74183 -388.74183 47.215849 6.408093 -94.40808 229.64754 -388.74183 0 509300 -388.74262 -388.74262 -4.3667767 -13.564811 -4.0724227 4.5369033 -388.74262 0 509400 -388.74265 -388.74265 -0.96112266 -0.81656614 -1.5688175 -0.49798435 -388.74265 0 509500 -388.74265 -388.74265 0.32241722 0.15818578 -0.35022106 1.1592869 -388.74265 0 509600 -388.74265 -388.74265 -0.42852249 -0.36287296 -0.35913976 -0.56355476 -388.74265 0 509700 -388.74265 -388.74265 0.047617571 0.068722883 0.041944653 0.032185177 -388.74265 0 509800 -388.74265 -388.74265 0.0027287781 0.0049938896 -0.0044086396 0.0076010844 -388.74265 0 509900 -388.74265 -388.74265 0.0071264183 0.0061101278 0.010573338 0.0046957891 -388.74265 0 509994 -388.74265 -388.74265 1.1652173e-06 -7.1205851e-07 6.0623021e-06 -1.8545918e-06 -388.74265 0 Loop time of 1.24922 on 1 procs for 752 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 = -388.741828185 -388.742651517 -388.742651517 Force two-norm initial, final = 0.306474 1.27282e-07 Force max component initial, final = 0.277174 3.02259e-08 Final line search alpha, max atom move = 1 3.02259e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 82.65 Neigh | 0.043299 | 0.043299 | 0.043299 | 0.0 | 3.47 Comm | 0.033774 | 0.033774 | 0.033774 | 0.0 | 2.70 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.07 Other | | 0.1387 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 509994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509994 -388.72596 -388.72596 38.797759 -15.341136 -58.443783 190.17819 -388.72596 0 510000 -388.72614 -388.72614 31.571532 13.540818 -0.51584182 81.689619 -388.72614 0 510100 -388.72642 -388.72642 3.3177844 3.5823387 2.4998498 3.8711646 -388.72642 0 510200 -388.72643 -388.72643 3.2194551 3.1461566 2.9524749 3.559734 -388.72643 0 510300 -388.72643 -388.72643 0.010016212 -0.010316136 -0.098498817 0.13886359 -388.72643 0 510400 -388.72643 -388.72643 -0.00021375272 3.6142623e-05 -0.00066828657 -9.1142051e-06 -388.72643 0 510500 -388.72643 -388.72643 -7.692228e-06 -4.691005e-05 -2.3720239e-05 4.7553605e-05 -388.72643 0 510600 -388.72643 -388.72643 7.3162455e-08 6.8007071e-08 8.0224764e-08 7.125553e-08 -388.72643 0 510700 -388.72643 -388.72643 -6.7631829e-10 3.5343751e-10 -9.0381577e-10 -1.4785766e-09 -388.72643 0 510704 -388.72643 -388.72643 -2.2840627e-09 -4.776363e-09 -1.0165419e-09 -1.0592832e-09 -388.72643 0 Loop time of 0.939214 on 1 procs for 710 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 = -388.72595589 -388.726434687 -388.726434687 Force two-norm initial, final = 0.244085 6.83443e-12 Force max component initial, final = 0.229587 5.76732e-12 Final line search alpha, max atom move = 1 5.76732e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78559 | 0.78559 | 0.78559 | 0.0 | 83.64 Neigh | 0.030965 | 0.030965 | 0.030965 | 0.0 | 3.30 Comm | 0.033279 | 0.033279 | 0.033279 | 0.0 | 3.54 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.08 Other | | 0.08843 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510704 -388.72952 -388.72952 67.807032 57.755196 0.83785608 144.82804 -388.72952 0 510800 -388.72969 -388.72969 0.40919677 0.20884364 0.11446437 0.9042823 -388.72969 0 510900 -388.7297 -388.7297 -0.13186454 -0.028401341 -0.71345972 0.34626744 -388.7297 0 511000 -388.7297 -388.7297 -0.0019610667 -0.0055793543 0.010491346 -0.010795192 -388.7297 0 511100 -388.7297 -388.7297 1.4298532e-05 1.4170526e-05 1.369248e-05 1.503259e-05 -388.7297 0 511200 -388.7297 -388.7297 8.9932719e-08 -6.447773e-08 3.7722523e-07 -4.2949345e-08 -388.7297 0 511258 -388.7297 -388.7297 2.1294107e-08 2.8785099e-08 7.4913487e-09 2.7605873e-08 -388.7297 0 Loop time of 0.716162 on 1 procs for 554 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 = -388.729521687 -388.729695823 -388.729695823 Force two-norm initial, final = 0.189061 4.92936e-11 Force max component initial, final = 0.174873 3.47608e-11 Final line search alpha, max atom move = 1 3.47608e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58208 | 0.58208 | 0.58208 | 0.0 | 81.28 Neigh | 0.028078 | 0.028078 | 0.028078 | 0.0 | 3.92 Comm | 0.059699 | 0.059699 | 0.059699 | 0.0 | 8.34 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.08 Other | | 0.0456 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 511258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511258 -388.75076 -388.75076 73.654549 94.139057 51.966722 74.857869 -388.75076 0 511300 -388.75082 -388.75082 1.2086006 -1.8679826 3.1311777 2.3626067 -388.75082 0 511400 -388.75082 -388.75082 1.2366252 1.2312485 0.19202288 2.2866043 -388.75082 0 511500 -388.75082 -388.75082 0.53992675 1.1036874 0.71081143 -0.19471855 -388.75082 0 511600 -388.75082 -388.75082 0.62725724 0.56836323 1.0025016 0.31090688 -388.75082 0 511700 -388.75082 -388.75082 0.0046444779 0.030081925 0.019534454 -0.035682945 -388.75082 0 511743 -388.75082 -388.75082 0.0031984861 -0.00095626692 0.0080716953 0.0024800298 -388.75082 0 Loop time of 0.379677 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.750764538 -388.750822172 -388.750822172 Force two-norm initial, final = 0.160373 1.04035e-05 Force max component initial, final = 0.113687 9.74873e-06 Final line search alpha, max atom move = 1 9.74873e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32482 | 0.32482 | 0.32482 | 0.0 | 85.55 Neigh | 0.0034714 | 0.0034714 | 0.0034714 | 0.0 | 0.91 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 3.27 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.12 Other | | 0.03842 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 511743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511743 -388.78332 -388.78332 31.408129 20.733535 78.190117 -4.6992656 -388.78332 0 511800 -388.78353 -388.78353 -0.76513824 -1.720025 0.38595825 -0.96134802 -388.78353 0 511900 -388.78353 -388.78353 0.16818902 0.19262695 0.17019084 0.14174927 -388.78353 0 512000 -388.78353 -388.78353 0.04506347 0.083448294 0.05338452 -0.0016424038 -388.78353 0 512100 -388.78353 -388.78353 0.00048918625 -0.013888059 -0.012529422 0.02788504 -388.78353 0 512200 -388.78353 -388.78353 9.7044962e-06 1.2599057e-05 6.9278944e-06 9.586537e-06 -388.78353 0 512300 -388.78353 -388.78353 -1.6202047e-09 2.8698995e-09 -1.1804287e-08 4.0737734e-09 -388.78353 0 512396 -388.78353 -388.78353 6.0918234e-10 1.1713262e-09 1.287151e-10 5.2750576e-10 -388.78353 0 Loop time of 0.628956 on 1 procs for 653 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 = -388.783320334 -388.783531311 -388.783531311 Force two-norm initial, final = 0.111084 3.2778e-12 Force max component initial, final = 0.0944348 1.41471e-12 Final line search alpha, max atom move = 1 1.41471e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52247 | 0.52247 | 0.52247 | 0.0 | 83.07 Neigh | 0.0099275 | 0.0099275 | 0.0099275 | 0.0 | 1.58 Comm | 0.03298 | 0.03298 | 0.03298 | 0.0 | 5.24 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.06286 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 512396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512396 -388.82164 -388.82164 -64.699048 -131.64756 80.316974 -142.76656 -388.82164 0 512400 -388.82199 -388.82199 -171.09772 3.3109063 -433.83226 -82.77181 -388.82199 0 512500 -388.82245 -388.82245 5.4240405 7.1754383 4.6250158 4.4716674 -388.82245 0 512600 -388.82245 -388.82245 0.17966963 0.077552645 0.38813913 0.073317122 -388.82245 0 512700 -388.82245 -388.82245 0.080438688 -0.033299489 0.2920701 -0.017454548 -388.82245 0 512800 -388.82245 -388.82245 0.00070924139 -0.00023429598 0.00071849715 0.001643523 -388.82245 0 512900 -388.82245 -388.82245 -0.00018674965 -0.00019084453 -0.00019480979 -0.00017459463 -388.82245 0 513000 -388.82245 -388.82245 1.659335e-05 1.8780709e-05 1.8934562e-05 1.2064779e-05 -388.82245 0 513001 -388.82245 -388.82245 -6.9663004e-07 1.8846342e-06 1.6550434e-06 -5.6295678e-06 -388.82245 0 Loop time of 0.727423 on 1 procs for 605 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 = -388.821641327 -388.822454577 -388.822454577 Force two-norm initial, final = 0.268411 7.6602e-09 Force max component initial, final = 0.172427 6.79924e-09 Final line search alpha, max atom move = 1 6.79924e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61651 | 0.61651 | 0.61651 | 0.0 | 84.75 Neigh | 0.017923 | 0.017923 | 0.017923 | 0.0 | 2.46 Comm | 0.044555 | 0.044555 | 0.044555 | 0.0 | 6.13 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.04765 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 513001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513001 -388.86524 -388.86524 -168.69746 -235.64617 58.618499 -329.06472 -388.86524 0 513100 -388.86756 -388.86756 3.4942979 3.8261875 3.2512942 3.4054119 -388.86756 0 513200 -388.86756 -388.86756 0.75897969 1.2522616 0.61972299 0.40495448 -388.86756 0 513300 -388.86756 -388.86756 0.071576112 0.087060483 -0.011951666 0.13961952 -388.86756 0 513400 -388.86756 -388.86756 -0.070000955 0.018310164 -0.57382572 0.34551269 -388.86756 0 513500 -388.86756 -388.86756 -0.0027690571 -0.010001208 -0.0079298956 0.0096239324 -388.86756 0 513600 -388.86756 -388.86756 -0.0140803 -0.019629032 -0.029155089 0.0065432205 -388.86756 0 513700 -388.86756 -388.86756 -0.017260118 -0.017799046 -0.010950141 -0.023031166 -388.86756 0 513800 -388.86756 -388.86756 5.2639737e-05 -3.0754002e-05 3.2576877e-06 0.00018541553 -388.86756 0 513900 -388.86756 -388.86756 1.1836316e-08 -4.352465e-08 1.732193e-08 6.1711669e-08 -388.86756 0 514000 -388.86756 -388.86756 -2.5034857e-09 -1.1262425e-08 6.4857409e-09 -2.7337727e-09 -388.86756 0 514029 -388.86756 -388.86756 -1.6223307e-08 -2.7437693e-08 -5.3730481e-09 -1.585918e-08 -388.86756 0 Loop time of 0.924665 on 1 procs for 1028 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 = -388.86524268 -388.867563588 -388.867563588 Force two-norm initial, final = 0.510736 3.89299e-11 Force max component initial, final = 0.397363 3.31286e-11 Final line search alpha, max atom move = 1 3.31286e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77808 | 0.77808 | 0.77808 | 0.0 | 84.15 Neigh | 0.021707 | 0.021707 | 0.021707 | 0.0 | 2.35 Comm | 0.027111 | 0.027111 | 0.027111 | 0.0 | 2.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.11 Other | | 0.09659 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 514029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514029 -388.91974 -388.91974 -228.49472 -239.00387 34.05518 -480.53549 -388.91974 0 514100 -388.92367 -388.92367 12.790949 40.815154 28.829711 -31.272017 -388.92367 0 514200 -388.9238 -388.9238 10.15204 5.8494136 6.7589997 17.847707 -388.9238 0 514300 -388.92382 -388.92382 0.34400869 -1.0247297 -1.1438793 3.200635 -388.92382 0 514400 -388.92382 -388.92382 0.1964661 1.3574856 0.28111445 -1.0492018 -388.92382 0 514500 -388.92382 -388.92382 0.10130303 0.10682419 0.094577967 0.10250693 -388.92382 0 514600 -388.92382 -388.92382 -0.0088462155 0.046295987 -0.019431392 -0.053403242 -388.92382 0 514700 -388.92382 -388.92382 -0.00011727205 -0.0047315416 -0.0014865247 0.0058662501 -388.92382 0 514800 -388.92382 -388.92382 0.0048113022 0.003846963 0.0032335859 0.0073533578 -388.92382 0 514900 -388.92382 -388.92382 1.0832653e-06 1.2712592e-06 9.1308874e-07 1.0654481e-06 -388.92382 0 514953 -388.92382 -388.92382 2.0447305e-08 2.0629507e-08 2.4103415e-08 1.6608994e-08 -388.92382 0 Loop time of 1.32055 on 1 procs for 924 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 = -388.919737897 -388.923818476 -388.923818476 Force two-norm initial, final = 0.670314 6.37713e-11 Force max component initial, final = 0.580054 2.90718e-11 Final line search alpha, max atom move = 1 2.90718e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0218 | 1.0218 | 1.0218 | 0.0 | 77.38 Neigh | 0.12745 | 0.12745 | 0.12745 | 0.0 | 9.65 Comm | 0.064102 | 0.064102 | 0.064102 | 0.0 | 4.85 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.07 Other | | 0.106 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15503 ave 15503 max 15503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15503 Ave neighs/atom = 133.647 Neighbor list builds = 301 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514953 -388.98896 -388.98896 -229.78547 -153.81155 18.114431 -553.65928 -388.98896 0 515000 -388.99387 -388.99387 7.1341375 -35.061265 26.040646 30.423032 -388.99387 0 515100 -388.99404 -388.99404 12.127588 15.707369 13.452167 7.2232282 -388.99404 0 515200 -388.99404 -388.99404 -0.65307974 0.39924592 -1.0374921 -1.3209931 -388.99404 0 515300 -388.99404 -388.99404 -0.062963356 -0.38634855 -0.17461529 0.37207377 -388.99404 0 515400 -388.99404 -388.99404 0.010735147 0.0088393297 0.013237372 0.010128739 -388.99404 0 515500 -388.99404 -388.99404 9.420165e-06 1.9507267e-05 1.3509176e-06 7.4023103e-06 -388.99404 0 515600 -388.99404 -388.99404 9.6654862e-09 4.1621118e-08 -2.5118662e-08 1.2494003e-08 -388.99404 0 515700 -388.99404 -388.99404 -7.8788762e-09 2.0199739e-08 -3.352959e-08 -1.0306777e-08 -388.99404 0 515758 -388.99404 -388.99404 -1.1994798e-09 -1.206309e-08 5.2437784e-09 3.2208724e-09 -388.99404 0 Loop time of 0.808638 on 1 procs for 805 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 = -388.988963284 -388.99403917 -388.99403917 Force two-norm initial, final = 0.720309 1.65757e-11 Force max component initial, final = 0.66799 1.45484e-11 Final line search alpha, max atom move = 1 1.45484e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61738 | 0.61738 | 0.61738 | 0.0 | 76.35 Neigh | 0.090683 | 0.090683 | 0.090683 | 0.0 | 11.21 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 2.81 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.07694 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 515758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515758 -389.07075 -389.07075 -213.12498 -65.904462 13.396558 -586.86704 -389.07075 0 515800 -389.07604 -389.07604 -18.4864 3.9128132 -0.34253302 -59.029481 -389.07604 0 515900 -389.07627 -389.07627 7.1657715 0.89152951 2.2771623 18.328623 -389.07627 0 516000 -389.07631 -389.07631 6.9641897 4.3073285 4.7336236 11.851617 -389.07631 0 516100 -389.07631 -389.07631 0.92163038 -0.037052134 0.088925495 2.7130178 -389.07631 0 516200 -389.07631 -389.07631 -0.026072142 -0.066154262 0.0060656426 -0.018127806 -389.07631 0 516300 -389.07631 -389.07631 -0.0050884046 -0.00026803237 -0.0064332306 -0.0085639508 -389.07631 0 516400 -389.07631 -389.07631 -0.00294927 -0.0029352088 -0.0051160895 -0.00079651173 -389.07631 0 516500 -389.07631 -389.07631 -4.1966797e-06 0.00025181778 0.00015836188 -0.00042276969 -389.07631 0 516600 -389.07631 -389.07631 1.9490379e-07 1.3077879e-07 2.6137232e-07 1.9256025e-07 -389.07631 0 516700 -389.07631 -389.07631 -1.0727824e-08 -1.631902e-08 -5.5479415e-09 -1.031651e-08 -389.07631 0 516800 -389.07631 -389.07631 9.8467552e-10 -3.5103372e-09 -9.5088233e-09 1.5973187e-08 -389.07631 0 516806 -389.07631 -389.07631 -2.7292537e-09 -2.9304234e-09 -2.3478575e-09 -2.9094803e-09 -389.07631 0 Loop time of 1.72944 on 1 procs for 1048 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 = -389.070753025 -389.076313346 -389.076313346 Force two-norm initial, final = 0.744538 6.08955e-12 Force max component initial, final = 0.707723 3.53226e-12 Final line search alpha, max atom move = 1 3.53226e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 78.89 Neigh | 0.14874 | 0.14874 | 0.14874 | 0.0 | 8.60 Comm | 0.050969 | 0.050969 | 0.050969 | 0.0 | 2.95 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.07 Other | | 0.1639 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 317 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516806 -389.15829 -389.15829 -151.83504 36.907505 37.249873 -529.66251 -389.15829 0 516900 -389.16246 -389.16246 -26.73324 -20.192202 -35.772353 -24.235166 -389.16246 0 517000 -389.16248 -389.16248 0.74950765 0.78196252 1.4632964 0.0032640145 -389.16248 0 517100 -389.16248 -389.16248 -0.053230881 0.92971462 -0.38456132 -0.70484594 -389.16248 0 517200 -389.16248 -389.16248 0.0075855653 0.076787101 -0.10190193 0.047871526 -389.16248 0 517300 -389.16248 -389.16248 0.027736595 0.028453992 0.028387978 0.026367815 -389.16248 0 517400 -389.16248 -389.16248 -0.00032956552 0.0014310823 0.0056154642 -0.0080352431 -389.16248 0 517415 -389.16248 -389.16248 0.0053097331 0.0095661959 0.0020173134 0.00434569 -389.16248 0 Loop time of 0.650082 on 1 procs for 609 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 = -389.158293664 -389.162483332 -389.162483332 Force two-norm initial, final = 0.671567 1.70696e-05 Force max component initial, final = 0.638493 1.15266e-05 Final line search alpha, max atom move = 1 1.15266e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49552 | 0.49552 | 0.49552 | 0.0 | 76.22 Neigh | 0.042866 | 0.042866 | 0.042866 | 0.0 | 6.59 Comm | 0.036406 | 0.036406 | 0.036406 | 0.0 | 5.60 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.11 Other | | 0.07445 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517415 -389.23933 -389.23933 -136.15879 60.524107 30.517155 -499.51764 -389.23933 0 517500 -389.24264 -389.24264 5.4219858 6.4705918 -8.565959 18.361325 -389.24264 0 517600 -389.24265 -389.24265 1.3641148 0.39468393 2.3936323 1.3040281 -389.24265 0 517700 -389.24265 -389.24265 1.1685527 1.9611957 0.10948325 1.4349791 -389.24265 0 517800 -389.24265 -389.24265 -0.028709723 -0.047101648 -0.034671411 -0.0043561087 -389.24265 0 517900 -389.24265 -389.24265 0.0093519505 0.014487897 0.0072948097 0.0062731449 -389.24265 0 518000 -389.24265 -389.24265 0.00010619096 0.00010096924 0.00010944381 0.00010815983 -389.24265 0 518100 -389.24265 -389.24265 1.2564568e-07 -2.0153901e-07 2.5473498e-06 -1.9688738e-06 -389.24265 0 518200 -389.24265 -389.24265 -3.6759536e-08 -3.4507631e-08 -4.0026682e-08 -3.5744295e-08 -389.24265 0 518230 -389.24265 -389.24265 -2.5671092e-09 -1.9171129e-09 -4.6406319e-10 -5.3201516e-09 -389.24265 0 Loop time of 1.34171 on 1 procs for 815 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 = -389.23932836 -389.242654232 -389.242654232 Force two-norm initial, final = 0.631937 7.53507e-12 Force max component initial, final = 0.602013 6.41433e-12 Final line search alpha, max atom move = 1 6.41433e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 81.72 Neigh | 0.037941 | 0.037941 | 0.037941 | 0.0 | 2.83 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 1.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.08 Other | | 0.1826 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 46 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 : 518230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518230 -389.30763 -389.30763 -141.87412 43.134626 1.1929183 -469.9499 -389.30763 0 518300 -389.3102 -389.3102 7.3625453 8.2831509 7.0660963 6.7383887 -389.3102 0 518400 -389.31023 -389.31023 -0.63817509 -0.2953543 -0.68000592 -0.93916506 -389.31023 0 518500 -389.31023 -389.31023 0.034363628 -0.50009069 0.46712505 0.13605652 -389.31023 0 518600 -389.31023 -389.31023 -0.24227345 -0.42227532 -0.17350329 -0.13104173 -389.31023 0 518700 -389.31023 -389.31023 -5.2568259e-05 -0.00020444974 -0.00022638026 0.00027312523 -389.31023 0 518800 -389.31023 -389.31023 5.349325e-05 0.00015736862 3.645731e-05 -3.3346183e-05 -389.31023 0 518900 -389.31023 -389.31023 -9.8583317e-06 -1.7499539e-05 -7.2999522e-06 -4.7755044e-06 -389.31023 0 518921 -389.31023 -389.31023 -1.4584479e-06 -1.700631e-06 -1.3168606e-06 -1.357852e-06 -389.31023 0 Loop time of 1.00184 on 1 procs for 691 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 = -389.307629462 -389.310229184 -389.310229184 Force two-norm initial, final = 0.586961 3.1626e-09 Force max component initial, final = 0.566268 2.04824e-09 Final line search alpha, max atom move = 1 2.04824e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84055 | 0.84055 | 0.84055 | 0.0 | 83.90 Neigh | 0.023712 | 0.023712 | 0.023712 | 0.0 | 2.37 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 2.21 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.1144 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 518921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518921 -389.35892 -389.35892 -156.4713 -9.4599703 -34.125723 -425.82821 -389.35892 0 519000 -389.36085 -389.36085 1.8329836 -0.37778907 0.25477314 5.6219668 -389.36085 0 519100 -389.36088 -389.36088 1.3262199 1.446297 1.3214793 1.2108834 -389.36088 0 519200 -389.36088 -389.36088 -0.15921821 -0.15396336 -0.093375973 -0.23031531 -389.36088 0 519300 -389.36088 -389.36088 -0.0047734953 0.0013419612 -0.012539052 -0.003123395 -389.36088 0 519400 -389.36088 -389.36088 -8.9361246e-06 6.4813105e-06 -2.5384655e-05 -7.9050291e-06 -389.36088 0 519500 -389.36088 -389.36088 6.1570804e-09 6.7406642e-09 3.7837811e-09 7.946796e-09 -389.36088 0 519535 -389.36088 -389.36088 -9.0718692e-09 -7.5973975e-09 -1.6117426e-08 -3.5007845e-09 -389.36088 0 Loop time of 1.07289 on 1 procs for 614 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 = -389.358920781 -389.360877578 -389.360877578 Force two-norm initial, final = 0.527651 2.21757e-11 Force max component initial, final = 0.513001 1.94107e-11 Final line search alpha, max atom move = 1 1.94107e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85626 | 0.85626 | 0.85626 | 0.0 | 79.81 Neigh | 0.041095 | 0.041095 | 0.041095 | 0.0 | 3.83 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 1.90 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.1543 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 85 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 : 519535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519535 -389.39104 -389.39104 -156.72724 -61.536213 -64.166066 -344.47943 -389.39104 0 519600 -389.39216 -389.39216 8.5902095 10.713991 10.127544 4.9290936 -389.39216 0 519700 -389.39219 -389.39219 0.98351012 -0.84944245 1.4690677 2.3309051 -389.39219 0 519800 -389.39219 -389.39219 0.36888949 0.5837669 0.40314873 0.11975285 -389.39219 0 519900 -389.39219 -389.39219 0.00089858755 0.00515798 0.0040633733 -0.0065255907 -389.39219 0 519992 -389.39219 -389.39219 0.00027549392 0.00035048684 4.3597346e-05 0.00043239758 -389.39219 0 Loop time of 0.64847 on 1 procs for 457 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 = -389.39104016 -389.392192986 -389.392192986 Force two-norm initial, final = 0.435553 1.98009e-06 Force max component initial, final = 0.414904 5.20891e-07 Final line search alpha, max atom move = 1 5.20891e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 71.56 Neigh | 0.078408 | 0.078408 | 0.078408 | 0.0 | 12.09 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 4.90 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.07363 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 76 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 : 519992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519992 -389.40208 -389.40208 -124.8055 -96.703368 -83.057367 -194.65577 -389.40208 0 520000 -389.40223 -389.40223 24.856757 -5.3436419 48.669184 31.24473 -389.40223 0 520100 -389.40232 -389.40232 -0.78766741 -0.66465781 -0.33923599 -1.3591084 -389.40232 0 520200 -389.40232 -389.40232 0.75121585 0.36929172 0.95773399 0.92662186 -389.40232 0 520300 -389.40232 -389.40232 -0.19583211 -0.22233191 -0.16544522 -0.19971921 -389.40232 0 520400 -389.40232 -389.40232 -4.7931929e-05 0.0021560884 0.00063776479 -0.002937649 -389.40232 0 520500 -389.40232 -389.40232 2.7820701e-06 2.2253437e-05 -3.8947925e-05 2.5040698e-05 -389.40232 0 520561 -389.40232 -389.40232 9.8156172e-07 5.6046229e-07 1.0896307e-06 1.2945922e-06 -389.40232 0 Loop time of 0.814754 on 1 procs for 569 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402083911 -389.402317176 -389.402317176 Force two-norm initial, final = 0.281524 2.22729e-09 Force max component initial, final = 0.234395 1.5589e-09 Final line search alpha, max atom move = 1 1.5589e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69799 | 0.69799 | 0.69799 | 0.0 | 85.67 Neigh | 0.015029 | 0.015029 | 0.015029 | 0.0 | 1.84 Comm | 0.048172 | 0.048172 | 0.048172 | 0.0 | 5.91 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.05279 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520561 -389.38892 -389.38892 -68.03987 -128.81005 -86.925059 11.615502 -389.38892 0 520600 -389.38906 -389.38906 -0.039798873 0.12345758 -0.16434393 -0.078510268 -389.38906 0 520700 -389.38906 -389.38906 -0.001535929 -0.0084477655 -0.0021717067 0.0060116853 -389.38906 0 520703 -389.38906 -389.38906 -0.0025144644 -0.00044657783 -0.0074315089 0.00033469351 -389.38906 0 Loop time of 0.242975 on 1 procs for 142 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 = -389.388922361 -389.389057597 -389.389057597 Force two-norm initial, final = 0.193001 1.13445e-05 Force max component initial, final = 0.155081 8.94679e-06 Final line search alpha, max atom move = 1 8.94679e-06 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21808 | 0.21808 | 0.21808 | 0.0 | 89.75 Neigh | 0.0052083 | 0.0052083 | 0.0052083 | 0.0 | 2.14 Comm | 0.0045483 | 0.0045483 | 0.0045483 | 0.0 | 1.87 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.08 Other | | 0.0149 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 520703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520703 -389.35253 -389.35253 -4.7031176 -123.56667 -73.349482 182.8068 -389.35253 0 520800 -389.35332 -389.35332 -2.0025805 -8.9072126 -1.8406713 4.7401425 -389.35332 0 520900 -389.35333 -389.35333 -0.15671699 -0.12638159 -0.1640103 -0.17975908 -389.35333 0 521000 -389.35333 -389.35333 0.090701507 0.076969577 0.17293954 0.022195403 -389.35333 0 521100 -389.35333 -389.35333 -0.00081513331 -0.0011379875 -0.00054447454 -0.00076293794 -389.35333 0 521200 -389.35333 -389.35333 -5.9574478e-07 -6.5812539e-07 -1.5696593e-06 4.4055031e-07 -389.35333 0 521300 -389.35333 -389.35333 6.6928073e-09 1.3552392e-08 2.6344648e-09 3.8915651e-09 -389.35333 0 521390 -389.35333 -389.35333 1.162211e-08 1.5675085e-08 4.4770442e-09 1.47142e-08 -389.35333 0 Loop time of 1.02515 on 1 procs for 687 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 = -389.352525409 -389.353330681 -389.353330681 Force two-norm initial, final = 0.297722 2.92538e-11 Force max component initial, final = 0.220072 1.88742e-11 Final line search alpha, max atom move = 1 1.88742e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84909 | 0.84909 | 0.84909 | 0.0 | 82.83 Neigh | 0.056537 | 0.056537 | 0.056537 | 0.0 | 5.52 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 2.28 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.0952 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 108 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 : 521390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521390 -389.2986 -389.2986 67.174557 -63.057196 -35.74916 300.33003 -389.2986 0 521400 -389.30015 -389.30015 -19.828024 -19.328029 -17.591953 -22.56409 -389.30015 0 521500 -389.30037 -389.30037 -0.44126089 0.73888992 -3.553433 1.4907604 -389.30037 0 521600 -389.30038 -389.30038 -0.32625552 -0.48600246 -0.19465404 -0.29811005 -389.30038 0 521700 -389.30038 -389.30038 -0.05651066 -0.01103595 -0.22391999 0.065423956 -389.30038 0 521800 -389.30038 -389.30038 -0.072149549 -0.077351397 -0.16079186 0.021694607 -389.30038 0 521900 -389.30038 -389.30038 -0.0015041795 -0.0012709835 -0.0014164934 -0.0018250618 -389.30038 0 522000 -389.30038 -389.30038 -1.436505e-07 -1.2600643e-07 4.8360215e-08 -3.5330527e-07 -389.30038 0 522100 -389.30038 -389.30038 3.2945782e-07 2.7127304e-07 3.3054643e-07 3.8655399e-07 -389.30038 0 522127 -389.30038 -389.30038 -9.4057349e-08 -1.4360282e-07 3.3928386e-09 -1.4196206e-07 -389.30038 0 Loop time of 0.781172 on 1 procs for 737 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 = -389.298599859 -389.300375618 -389.300375618 Force two-norm initial, final = 0.401591 2.4517e-10 Force max component initial, final = 0.361552 1.72921e-10 Final line search alpha, max atom move = 1 1.72921e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61289 | 0.61289 | 0.61289 | 0.0 | 78.46 Neigh | 0.058368 | 0.058368 | 0.058368 | 0.0 | 7.47 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 3.25 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.08365 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 522127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522127 -389.23444 -389.23444 83.839963 -42.231455 -25.288478 319.03982 -389.23444 0 522200 -389.23664 -389.23664 3.4139019 3.9977074 3.7347838 2.5092145 -389.23664 0 522300 -389.23664 -389.23664 -0.12421607 -0.12495211 -0.048726519 -0.19896959 -389.23664 0 522400 -389.23664 -389.23664 0.0052055427 0.011342531 -0.011804333 0.01607843 -389.23664 0 522500 -389.23664 -389.23664 -2.0304173e-06 -1.6523621e-06 -1.3257417e-05 8.8185269e-06 -389.23664 0 522600 -389.23664 -389.23664 2.1164925e-08 2.3296167e-07 -3.3293858e-09 -1.6613751e-07 -389.23664 0 522644 -389.23664 -389.23664 -2.4077358e-08 -1.8429551e-08 -3.3930279e-08 -1.9872243e-08 -389.23664 0 Loop time of 0.533434 on 1 procs for 517 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23444467 -389.236639204 -389.236639204 Force two-norm initial, final = 0.426092 5.26087e-11 Force max component initial, final = 0.384111 4.08579e-11 Final line search alpha, max atom move = 1 4.08579e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40727 | 0.40727 | 0.40727 | 0.0 | 76.35 Neigh | 0.056594 | 0.056594 | 0.056594 | 0.0 | 10.61 Comm | 0.013785 | 0.013785 | 0.013785 | 0.0 | 2.58 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.05521 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 522644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522644 -389.1651 -389.1651 89.790062 -15.813834 -42.100429 327.28445 -389.1651 0 522700 -389.16746 -389.16746 12.926555 22.331012 -3.6862099 20.134862 -389.16746 0 522800 -389.16748 -389.16748 0.39481006 1.1751415 0.98138462 -0.97209591 -389.16748 0 522900 -389.16748 -389.16748 -0.43807657 -0.20757498 0.13676431 -1.243419 -389.16748 0 523000 -389.16748 -389.16748 0.0065249276 -0.016518773 -0.04088174 0.076975295 -389.16748 0 523100 -389.16748 -389.16748 -0.00085906695 -0.00053971319 -0.00098365936 -0.0010538283 -389.16748 0 523200 -389.16748 -389.16748 4.1599731e-07 9.482324e-07 5.747202e-07 -2.7496067e-07 -389.16748 0 523300 -389.16748 -389.16748 1.7573997e-08 1.2256041e-08 3.5846169e-08 4.6197812e-09 -389.16748 0 523364 -389.16748 -389.16748 2.5750941e-10 4.6734292e-11 9.1327995e-11 6.3446595e-10 -389.16748 0 Loop time of 0.829035 on 1 procs for 720 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 = -389.165097449 -389.167479405 -389.167479405 Force two-norm initial, final = 0.437415 1.74899e-12 Force max component initial, final = 0.39408 7.63817e-13 Final line search alpha, max atom move = 1 7.63817e-13 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65476 | 0.65476 | 0.65476 | 0.0 | 78.98 Neigh | 0.018197 | 0.018197 | 0.018197 | 0.0 | 2.19 Comm | 0.032499 | 0.032499 | 0.032499 | 0.0 | 3.92 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.08 Other | | 0.1228 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 47 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 : 523364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523364 -389.09707 -389.09707 126.36951 61.573493 -62.635069 380.17011 -389.09707 0 523400 -389.09962 -389.09962 31.600505 42.919039 -35.39014 87.272616 -389.09962 0 523500 -389.0997 -389.0997 1.2591938 5.2127055 -0.13144238 -1.3036816 -389.0997 0 523600 -389.0997 -389.0997 1.1155963 0.20740934 1.0326864 2.1066931 -389.0997 0 523700 -389.0997 -389.0997 0.43267049 0.0429613 0.88877602 0.36627416 -389.0997 0 523800 -389.0997 -389.0997 -0.00039031478 0.0018880386 -0.0015328285 -0.0015261544 -389.0997 0 523900 -389.0997 -389.0997 -0.00066987512 -0.00086252488 -0.00040046607 -0.00074663442 -389.0997 0 524000 -389.0997 -389.0997 -5.763392e-07 -8.3516376e-07 -2.3563878e-07 -6.5821505e-07 -389.0997 0 524100 -389.0997 -389.0997 -3.7791193e-08 -2.1316025e-07 -5.0839729e-08 1.506264e-07 -389.0997 0 524200 -389.0997 -389.0997 2.8556768e-09 4.7163689e-09 2.8357373e-09 1.0149244e-09 -389.0997 0 524256 -389.0997 -389.0997 5.5109962e-09 1.0626466e-08 9.6985594e-09 -3.7920368e-09 -389.0997 0 Loop time of 0.90489 on 1 procs for 892 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 = -389.097072478 -389.09970086 -389.09970086 Force two-norm initial, final = 0.503237 1.99893e-11 Force max component initial, final = 0.457819 1.27989e-11 Final line search alpha, max atom move = 1 1.27989e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71057 | 0.71057 | 0.71057 | 0.0 | 78.53 Neigh | 0.036743 | 0.036743 | 0.036743 | 0.0 | 4.06 Comm | 0.053297 | 0.053297 | 0.053297 | 0.0 | 5.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.1033 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 524256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524256 -389.03742 -389.03742 158.02215 151.58728 -69.748403 392.22758 -389.03742 0 524300 -389.03953 -389.03953 2.1228793 2.8557513 5.0636992 -1.5508126 -389.03953 0 524400 -389.03963 -389.03963 -0.1771903 -0.059926908 -0.31311638 -0.15852761 -389.03963 0 524500 -389.03963 -389.03963 -0.04914934 -0.046113941 -0.038678151 -0.062655927 -389.03963 0 524569 -389.03963 -389.03963 -0.035338961 -0.050247422 -0.039178186 -0.016591276 -389.03963 0 Loop time of 0.327911 on 1 procs for 313 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037421497 -389.039629158 -389.039629158 Force two-norm initial, final = 0.535504 0.00010076 Force max component initial, final = 0.472438 6.05288e-05 Final line search alpha, max atom move = 1 6.05288e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.254 | 0.254 | 0.254 | 0.0 | 77.46 Neigh | 0.02275 | 0.02275 | 0.02275 | 0.0 | 6.94 Comm | 0.02486 | 0.02486 | 0.02486 | 0.0 | 7.58 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.10 Other | | 0.02592 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 524569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524569 -388.98819 -388.98819 142.03694 146.52141 -67.584339 347.17376 -388.98819 0 524600 -388.98949 -388.98949 51.94063 31.617271 74.565264 49.639355 -388.98949 0 524700 -388.9896 -388.9896 0.24963108 0.22676363 0.18698724 0.33514236 -388.9896 0 524800 -388.9896 -388.9896 0.37159519 -0.23796288 0.85346329 0.49928517 -388.9896 0 524900 -388.9896 -388.9896 0.64703918 0.63076715 1.1076798 0.2026706 -388.9896 0 525000 -388.9896 -388.9896 -0.059188349 -0.070014444 -0.054914523 -0.05263608 -388.9896 0 525100 -388.9896 -388.9896 -0.0011800562 0.0031822918 -0.0038253787 -0.0028970816 -388.9896 0 525200 -388.9896 -388.9896 -7.4703524e-06 7.1248936e-06 -0.00011183647 8.2300523e-05 -388.9896 0 525300 -388.9896 -388.9896 -2.2849982e-07 -1.3680096e-06 3.3276769e-06 -2.6451667e-06 -388.9896 0 525400 -388.9896 -388.9896 1.7997787e-08 -8.0537497e-08 3.3899462e-08 1.006314e-07 -388.9896 0 525424 -388.9896 -388.9896 3.2052328e-09 1.0726473e-09 1.0598145e-09 7.4832367e-09 -388.9896 0 Loop time of 0.650878 on 1 procs for 855 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 = -388.988188831 -388.989598443 -388.989598443 Force two-norm initial, final = 0.474173 1.54608e-11 Force max component initial, final = 0.418283 9.015e-12 Final line search alpha, max atom move = 1 9.015e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55238 | 0.55238 | 0.55238 | 0.0 | 84.87 Neigh | 0.012897 | 0.012897 | 0.012897 | 0.0 | 1.98 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 3.15 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.13 Other | | 0.06411 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 525424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525424 -388.95052 -388.95052 98.832348 65.338686 -48.149146 279.30751 -388.95052 0 525500 -388.95121 -388.95121 -3.5944762 -3.5313961 -3.89708 -3.3549525 -388.95121 0 525600 -388.95122 -388.95122 -0.90624567 -0.0727215 -1.7540534 -0.89196206 -388.95122 0 525700 -388.95123 -388.95123 -0.64193734 -0.48462893 -0.93170628 -0.50947681 -388.95123 0 525800 -388.95123 -388.95123 1.2616202 1.3220691 1.1003637 1.3624277 -388.95123 0 525900 -388.95123 -388.95123 -0.00226156 -0.00090570201 -0.001900427 -0.003978551 -388.95123 0 526000 -388.95123 -388.95123 -1.3802627e-05 -0.00081735508 0.0002893565 0.0004865907 -388.95123 0 526100 -388.95123 -388.95123 3.6015962e-06 3.7589021e-06 3.3755261e-06 3.6703605e-06 -388.95123 0 526200 -388.95123 -388.95123 7.7248931e-09 1.469195e-07 -6.7460804e-08 -5.628402e-08 -388.95123 0 526300 -388.95123 -388.95123 -2.1082391e-08 -1.9734321e-08 -2.197169e-08 -2.1541163e-08 -388.95123 0 526367 -388.95123 -388.95123 2.0483467e-09 2.3928179e-09 1.7747155e-09 1.9775069e-09 -388.95123 0 Loop time of 0.957822 on 1 procs for 943 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 = -388.950516856 -388.951228353 -388.951228353 Force two-norm initial, final = 0.356915 4.45203e-12 Force max component initial, final = 0.3366 2.88398e-12 Final line search alpha, max atom move = 1 2.88398e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83069 | 0.83069 | 0.83069 | 0.0 | 86.73 Neigh | 0.021265 | 0.021265 | 0.021265 | 0.0 | 2.22 Comm | 0.022992 | 0.022992 | 0.022992 | 0.0 | 2.40 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.08183 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 526367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526367 -388.92612 -388.92612 62.437643 -16.082367 -24.85166 228.24695 -388.92612 0 526400 -388.9264 -388.9264 -27.758464 -38.368523 -20.712219 -24.194649 -388.9264 0 526500 -388.92645 -388.92645 -0.010274227 -0.24693828 0.75926697 -0.54315137 -388.92645 0 526600 -388.92645 -388.92645 -0.0073608077 -0.069119654 0.018053703 0.028983527 -388.92645 0 526658 -388.92645 -388.92645 -0.0081383669 -0.0066484419 -0.0083198408 -0.009446818 -388.92645 0 Loop time of 0.4979 on 1 procs for 291 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 = -388.926117644 -388.92644956 -388.92644956 Force two-norm initial, final = 0.279327 1.80239e-05 Force max component initial, final = 0.275116 1.13847e-05 Final line search alpha, max atom move = 1 1.13847e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3773 | 0.3773 | 0.3773 | 0.0 | 75.78 Neigh | 0.043909 | 0.043909 | 0.043909 | 0.0 | 8.82 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 4.98 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.07 Other | | 0.05152 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 526658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526658 -388.91539 -388.91539 106.76917 35.556013 4.8469691 279.90453 -388.91539 0 526700 -388.91579 -388.91579 11.345846 8.8808919 -4.086555 29.243201 -388.91579 0 526800 -388.91584 -388.91584 -1.8841656 -3.5017611 -1.2452822 -0.90545355 -388.91584 0 526900 -388.91584 -388.91584 0.00064949269 0.00069363777 0.00077370876 0.00048113155 -388.91584 0 526940 -388.91584 -388.91584 0.00062505468 0.00064772468 0.00074649195 0.0004809474 -388.91584 0 Loop time of 0.358891 on 1 procs for 282 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 = -388.915390868 -388.915839487 -388.915839487 Force two-norm initial, final = 0.341925 1.7055e-06 Force max component initial, final = 0.33742 9.00147e-07 Final line search alpha, max atom move = 1 9.00147e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2828 | 0.2828 | 0.2828 | 0.0 | 78.80 Neigh | 0.024786 | 0.024786 | 0.024786 | 0.0 | 6.91 Comm | 0.025193 | 0.025193 | 0.025193 | 0.0 | 7.02 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.09 Other | | 0.02574 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 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 : 526940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526940 -388.91851 -388.91851 158.19179 120.67235 37.369651 316.53336 -388.91851 0 527000 -388.91909 -388.91909 -0.66671646 -4.0045457 7.7257371 -5.7213407 -388.91909 0 527100 -388.9191 -388.9191 -0.23028784 -0.02718757 -0.74324458 0.079568646 -388.9191 0 527200 -388.9191 -388.9191 -0.0636341 0.16884719 -0.50940026 0.14965078 -388.9191 0 527300 -388.9191 -388.9191 -0.34309371 -0.34007872 -0.22114647 -0.46805595 -388.9191 0 527400 -388.9191 -388.9191 -0.016603514 0.045663487 -0.062186751 -0.033287278 -388.9191 0 527500 -388.9191 -388.9191 -0.0016141419 -0.0018567388 -0.0013489472 -0.0016367397 -388.9191 0 527600 -388.9191 -388.9191 -2.5416502e-06 2.2984753e-06 -1.1720938e-05 1.7975124e-06 -388.9191 0 527700 -388.9191 -388.9191 1.1387926e-08 1.5058387e-07 2.5877721e-07 -3.7519729e-07 -388.9191 0 527719 -388.9191 -388.9191 -8.3710753e-08 -7.282874e-08 -9.3378511e-08 -8.492501e-08 -388.9191 0 Loop time of 0.763262 on 1 procs for 779 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 = -388.918508698 -388.919098802 -388.919098802 Force two-norm initial, final = 0.412777 1.77825e-10 Force max component initial, final = 0.381642 1.1263e-10 Final line search alpha, max atom move = 1 1.1263e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65478 | 0.65478 | 0.65478 | 0.0 | 85.79 Neigh | 0.021265 | 0.021265 | 0.021265 | 0.0 | 2.79 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 2.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.11 Other | | 0.06447 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527719 -388.93658 -388.93658 149.59351 116.48235 61.776518 270.52168 -388.93658 0 527800 -388.93697 -388.93697 -9.5659145 -7.82428 -13.513233 -7.3602303 -388.93697 0 527900 -388.93697 -388.93697 2.0957883 2.5711169 1.6442168 2.0720313 -388.93697 0 528000 -388.93697 -388.93697 -0.76703131 -0.95208058 -0.53131105 -0.81770231 -388.93697 0 528100 -388.93697 -388.93697 -0.22650806 -0.028369422 -0.14371064 -0.50744412 -388.93697 0 528200 -388.93697 -388.93697 0.00059188037 0.00085573615 0.00014976089 0.00077014407 -388.93697 0 528300 -388.93697 -388.93697 0.00015473928 0.00017584592 0.00010264202 0.0001857299 -388.93697 0 528400 -388.93697 -388.93697 8.9880693e-07 8.9467252e-07 9.6596772e-07 8.3578054e-07 -388.93697 0 528500 -388.93697 -388.93697 -5.4570461e-09 -5.3736422e-09 3.7591334e-09 -1.4756629e-08 -388.93697 0 528517 -388.93697 -388.93697 6.0310089e-10 1.6259839e-09 1.243447e-09 -1.0601282e-09 -388.93697 0 Loop time of 0.788307 on 1 procs for 798 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 = -388.936579124 -388.936974824 -388.936974824 Force two-norm initial, final = 0.364163 8.03836e-12 Force max component initial, final = 0.32625 2.00287e-12 Final line search alpha, max atom move = 1 2.00287e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62483 | 0.62483 | 0.62483 | 0.0 | 79.26 Neigh | 0.025342 | 0.025342 | 0.025342 | 0.0 | 3.21 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 4.43 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.11 Other | | 0.1022 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 528517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528517 -388.9663 -388.9663 55.260105 -31.558379 79.774786 117.56391 -388.9663 0 528600 -388.96644 -388.96644 -0.04985607 0.040050797 -0.13683786 -0.052781151 -388.96644 0 528700 -388.96644 -388.96644 0.0078265138 0.013453388 0.037778556 -0.027752403 -388.96644 0 528800 -388.96644 -388.96644 0.00059600494 0.0010289039 0.00041934164 0.00033976922 -388.96644 0 528900 -388.96644 -388.96644 -3.1140681e-05 -3.1526974e-05 -3.0774656e-05 -3.1120413e-05 -388.96644 0 529000 -388.96644 -388.96644 6.9213484e-11 2.7243805e-09 2.6378113e-09 -5.1545514e-09 -388.96644 0 529038 -388.96644 -388.96644 -7.8640366e-10 -6.6199439e-09 4.9343121e-09 -6.7357917e-10 -388.96644 0 Loop time of 0.544469 on 1 procs for 521 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 = -388.966296948 -388.966444518 -388.966444518 Force two-norm initial, final = 0.180371 1.03442e-11 Force max component initial, final = 0.141815 7.98708e-12 Final line search alpha, max atom move = 1 7.98708e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42332 | 0.42332 | 0.42332 | 0.0 | 77.75 Neigh | 0.0067644 | 0.0067644 | 0.0067644 | 0.0 | 1.24 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 2.75 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.11 Other | | 0.09873 | | | 18.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 529038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529038 -389.00389 -389.00389 -23.191649 -142.80305 100.42079 -27.192694 -389.00389 0 529100 -389.00434 -389.00434 0.24934526 1.8266378 0.83979283 -1.9183949 -389.00434 0 529200 -389.00435 -389.00435 -0.21416081 -0.61063258 -0.18229366 0.15044383 -389.00435 0 529300 -389.00435 -389.00435 0.0011135604 0.00047808446 0.0052383095 -0.0023757127 -389.00435 0 529400 -389.00435 -389.00435 -3.3393252e-05 -2.7825138e-05 -3.0341377e-05 -4.2013241e-05 -389.00435 0 529419 -389.00435 -389.00435 2.3277099e-08 7.8252536e-07 5.4521488e-07 -1.2579089e-06 -389.00435 0 Loop time of 0.323663 on 1 procs for 381 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003894063 -389.004346242 -389.004346242 Force two-norm initial, final = 0.226374 8.79095e-09 Force max component initial, final = 0.172272 1.89149e-09 Final line search alpha, max atom move = 1 1.89149e-09 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26761 | 0.26761 | 0.26761 | 0.0 | 82.68 Neigh | 0.010669 | 0.010669 | 0.010669 | 0.0 | 3.30 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 3.41 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.13 Other | | 0.03384 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 529419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529419 -389.04816 -389.04816 -71.991243 -173.66425 108.20308 -150.51257 -389.04816 0 529500 -389.04928 -389.04928 3.8824192 17.767608 -8.7135495 2.593199 -389.04928 0 529600 -389.04929 -389.04929 0.43811067 0.35196499 0.53598136 0.42638566 -389.04929 0 529700 -389.04929 -389.04929 0.21868521 0.23954151 0.12371705 0.29279706 -389.04929 0 529800 -389.04929 -389.04929 0.02408112 0.063456824 0.0074796751 0.0013068616 -389.04929 0 529900 -389.04929 -389.04929 4.1617313e-06 0.0001012899 -0.00010025259 1.1447881e-05 -389.04929 0 529929 -389.04929 -389.04929 -1.0725731e-05 -1.0514626e-05 -1.1391548e-05 -1.027102e-05 -389.04929 0 Loop time of 0.424459 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048162486 -389.049288994 -389.049288994 Force two-norm initial, final = 0.325543 2.25716e-08 Force max component initial, final = 0.209488 1.37354e-08 Final line search alpha, max atom move = 1 1.37354e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34815 | 0.34815 | 0.34815 | 0.0 | 82.02 Neigh | 0.018001 | 0.018001 | 0.018001 | 0.0 | 4.24 Comm | 0.014707 | 0.014707 | 0.014707 | 0.0 | 3.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.12 Other | | 0.04298 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529929 -389.09908 -389.09908 -98.380289 -150.00292 99.695416 -244.83336 -389.09908 0 530000 -389.10099 -389.10099 -4.3205817 -9.5860628 24.64857 -28.024253 -389.10099 0 530100 -389.10101 -389.10101 3.868592 3.7622866 3.9514875 3.892002 -389.10101 0 530200 -389.10101 -389.10101 -2.089427 -2.556643 -2.267913 -1.4437251 -389.10101 0 530300 -389.10101 -389.10101 -0.095450214 -0.445687 0.29551824 -0.13618188 -389.10101 0 530400 -389.10101 -389.10101 -0.013602894 -0.013465014 -0.0053993685 -0.0219443 -389.10101 0 530448 -389.10101 -389.10101 0.0021358036 0.0020769518 0.0020058449 0.002324614 -389.10101 0 Loop time of 0.676427 on 1 procs for 519 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099084245 -389.101008697 -389.101008697 Force two-norm initial, final = 0.391621 4.59521e-06 Force max component initial, final = 0.295291 2.80393e-06 Final line search alpha, max atom move = 1 2.80393e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49456 | 0.49456 | 0.49456 | 0.0 | 73.11 Neigh | 0.043248 | 0.043248 | 0.043248 | 0.0 | 6.39 Comm | 0.044652 | 0.044652 | 0.044652 | 0.0 | 6.60 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.09322 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 530448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530448 -389.15582 -389.15582 -105.6297 -97.247187 78.202356 -297.84428 -389.15582 0 530500 -389.15803 -389.15803 -0.99365789 -1.170977 -8.1319107 6.3219141 -389.15803 0 530600 -389.15808 -389.15808 0.43500234 0.41446614 0.36767467 0.52286622 -389.15808 0 530700 -389.15808 -389.15808 0.44139541 0.24998981 0.46148549 0.61271094 -389.15808 0 530800 -389.15808 -389.15808 0.0030573078 -0.017948008 -0.017255439 0.044375371 -389.15808 0 530900 -389.15808 -389.15808 0.00010437981 0.0013444675 -0.0004988928 -0.00053243524 -389.15808 0 531000 -389.15808 -389.15808 0.00088677286 0.00066821241 0.0011099696 0.00088213657 -389.15808 0 531100 -389.15808 -389.15808 1.4422392e-07 7.1392466e-07 -7.3332574e-07 4.5207285e-07 -389.15808 0 531200 -389.15808 -389.15808 -5.9383095e-08 9.309546e-08 -3.3160808e-07 6.0363328e-08 -389.15808 0 531231 -389.15808 -389.15808 -3.7685523e-10 -1.2309387e-08 6.1989242e-09 4.9798975e-09 -389.15808 0 Loop time of 0.836221 on 1 procs for 783 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 = -389.155824421 -389.158084203 -389.158084203 Force two-norm initial, final = 0.416388 2.29997e-11 Force max component initial, final = 0.359155 1.48418e-11 Final line search alpha, max atom move = 1 1.48418e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69946 | 0.69946 | 0.69946 | 0.0 | 83.64 Neigh | 0.025267 | 0.025267 | 0.025267 | 0.0 | 3.02 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 2.74 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.10 Other | | 0.08761 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 531231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531231 -389.21402 -389.21402 -111.23745 -50.679933 46.565338 -329.59777 -389.21402 0 531300 -389.21616 -389.21616 13.292491 6.2168244 5.5446066 28.116043 -389.21616 0 531400 -389.21619 -389.21619 -0.52664988 -1.1845997 -0.15666962 -0.23868029 -389.21619 0 531500 -389.21619 -389.21619 -0.028483523 0.21881144 -0.42656157 0.12229957 -389.21619 0 531600 -389.21619 -389.21619 0.00042950319 0.001295932 0.00083368273 -0.00084110513 -389.21619 0 531700 -389.21619 -389.21619 1.1649574e-05 1.3253241e-05 1.6747545e-05 4.9479371e-06 -389.21619 0 531800 -389.21619 -389.21619 1.408154e-07 1.247871e-07 5.067568e-08 2.4698343e-07 -389.21619 0 531900 -389.21619 -389.21619 -1.8761048e-08 -2.1858923e-08 -1.7617414e-08 -1.6806808e-08 -389.21619 0 532000 -389.21619 -389.21619 5.5280141e-09 9.3577192e-09 6.5970174e-09 6.2930576e-10 -389.21619 0 532015 -389.21619 -389.21619 -1.7240903e-09 -1.6035532e-09 -1.4048643e-09 -2.1638536e-09 -389.21619 0 Loop time of 0.890129 on 1 procs for 784 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214018784 -389.216194858 -389.216194858 Force two-norm initial, final = 0.429123 5.68801e-12 Force max component initial, final = 0.397365 2.6093e-12 Final line search alpha, max atom move = 1 2.6093e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70855 | 0.70855 | 0.70855 | 0.0 | 79.60 Neigh | 0.086048 | 0.086048 | 0.086048 | 0.0 | 9.67 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 2.31 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.08 Other | | 0.07409 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 532015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532015 -389.26833 -389.26833 -106.88316 10.790837 23.411132 -354.85144 -389.26833 0 532100 -389.27025 -389.27025 -25.575384 -11.003633 -37.744882 -27.977637 -389.27025 0 532200 -389.27029 -389.27029 -0.21638546 -0.21785037 -0.22805347 -0.20325254 -389.27029 0 532300 -389.27029 -389.27029 -0.24382738 -0.6903872 -0.27271358 0.23161864 -389.27029 0 532395 -389.27029 -389.27029 0.0036431707 -0.016720682 0.09242654 -0.064776346 -389.27029 0 Loop time of 0.329428 on 1 procs for 380 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 = -389.268325416 -389.270287706 -389.270287706 Force two-norm initial, final = 0.445978 0.000140392 Force max component initial, final = 0.427725 0.00011137 Final line search alpha, max atom move = 1 0.00011137 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2483 | 0.2483 | 0.2483 | 0.0 | 75.37 Neigh | 0.038877 | 0.038877 | 0.038877 | 0.0 | 11.80 Comm | 0.011997 | 0.011997 | 0.011997 | 0.0 | 3.64 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.13 Other | | 0.02975 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 98 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 : 532395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532395 -389.31314 -389.31314 -62.534917 96.188095 29.664986 -313.45783 -389.31314 0 532400 -389.31382 -389.31382 -81.52284 -153.38069 -108.65537 17.467538 -389.31382 0 532500 -389.3143 -389.3143 2.3126635 2.4914528 3.0789224 1.3676155 -389.3143 0 532600 -389.3143 -389.3143 -0.034615021 -0.028685482 0.2614576 -0.33661719 -389.3143 0 532700 -389.3143 -389.3143 0.55111962 0.47406006 0.64965147 0.52964734 -389.3143 0 532800 -389.3143 -389.3143 0.0010147993 0.0012852632 0.00071541458 0.00104372 -389.3143 0 532900 -389.3143 -389.3143 5.9270082e-07 1.3039055e-06 5.6784801e-07 -9.3651045e-08 -389.3143 0 533000 -389.3143 -389.3143 1.7313142e-07 1.4429395e-07 2.3569434e-07 1.3940598e-07 -389.3143 0 533049 -389.3143 -389.3143 -9.913116e-10 -4.4099241e-09 -2.9559238e-09 4.3919131e-09 -389.3143 0 Loop time of 0.741468 on 1 procs for 654 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 = -389.31313706 -389.314299701 -389.314299701 Force two-norm initial, final = 0.405592 1.05584e-11 Force max component initial, final = 0.377758 5.31264e-12 Final line search alpha, max atom move = 1 5.31264e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6044 | 0.6044 | 0.6044 | 0.0 | 81.51 Neigh | 0.025657 | 0.025657 | 0.025657 | 0.0 | 3.46 Comm | 0.018028 | 0.018028 | 0.018028 | 0.0 | 2.43 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.09252 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 533049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533049 -389.34138 -389.34138 -33.754827 117.88073 23.361209 -242.50642 -389.34138 0 533100 -389.34182 -389.34182 17.90394 13.894487 12.670113 27.14722 -389.34182 0 533200 -389.34186 -389.34186 -3.8661982 -0.31097562 -2.2215054 -9.0661134 -389.34186 0 533300 -389.34186 -389.34186 -0.62888067 -1.7083883 -2.018765 1.8405112 -389.34186 0 533400 -389.34187 -389.34187 -0.3011366 -0.37830211 -0.35119398 -0.1739137 -389.34187 0 533480 -389.34187 -389.34187 -0.0098655744 -0.011140328 -0.014416563 -0.0040398322 -389.34187 0 Loop time of 0.409913 on 1 procs for 431 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 = -389.341381152 -389.341865514 -389.341865514 Force two-norm initial, final = 0.328765 3.68554e-05 Force max component initial, final = 0.292219 1.73696e-05 Final line search alpha, max atom move = 1 1.73696e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27379 | 0.27379 | 0.27379 | 0.0 | 66.79 Neigh | 0.086386 | 0.086386 | 0.086386 | 0.0 | 21.07 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 3.95 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.09 Other | | 0.03306 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 214 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 : 533480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533480 -389.35006 -389.35006 -46.96466 63.002564 -5.3898388 -198.50671 -389.35006 0 533500 -389.35023 -389.35023 -3.1149163 -3.6179913 -1.3931374 -4.3336201 -389.35023 0 533600 -389.35028 -389.35028 1.0149452 0.31396679 2.2753272 0.45554156 -389.35028 0 533700 -389.35028 -389.35028 -0.84575242 -1.7773711 -0.23966169 -0.52022446 -389.35028 0 533800 -389.35028 -389.35028 0.35522065 0.32183327 -0.71351093 1.4573396 -389.35028 0 533900 -389.35028 -389.35028 -0.2967061 -0.34725097 -0.24875946 -0.29410786 -389.35028 0 534000 -389.35028 -389.35028 -0.0016127352 -0.0017766233 -0.001505056 -0.0015565265 -389.35028 0 534100 -389.35028 -389.35028 -1.3134652e-07 -8.5740941e-08 -2.6350734e-08 -2.8194787e-07 -389.35028 0 534200 -389.35028 -389.35028 4.4766941e-09 2.5170442e-08 -1.120593e-08 -5.3442919e-10 -389.35028 0 534300 -389.35028 -389.35028 -1.8931488e-09 -2.477902e-09 -4.1270287e-09 9.2548431e-10 -389.35028 0 534377 -389.35028 -389.35028 -3.40011e-12 -1.0053081e-09 6.9562665e-10 2.9948108e-10 -389.35028 0 Loop time of 0.957334 on 1 procs for 897 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 = -389.350061355 -389.350283353 -389.350283353 Force two-norm initial, final = 0.251997 1.85177e-12 Force max component initial, final = 0.239183 1.21102e-12 Final line search alpha, max atom move = 1 1.21102e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79868 | 0.79868 | 0.79868 | 0.0 | 83.43 Neigh | 0.02205 | 0.02205 | 0.02205 | 0.0 | 2.30 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 2.41 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.1124 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 534377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534377 -389.33829 -389.33829 -47.434136 7.8917571 -32.922114 -117.27205 -389.33829 0 534400 -389.33842 -389.33842 -4.5164598 -1.1014379 -7.3608786 -5.0870629 -389.33842 0 534500 -389.33843 -389.33843 -1.2901194 -3.3584057 -0.5076254 -0.0043270625 -389.33843 0 534600 -389.33843 -389.33843 -1.6405737 -1.270875 -0.69627562 -2.9545704 -389.33843 0 534700 -389.33843 -389.33843 -1.2368663 -1.2553644 -1.3796969 -1.0755376 -389.33843 0 534800 -389.33843 -389.33843 0.0025402797 0.0038688532 0.035255518 -0.031503532 -389.33843 0 534900 -389.33843 -389.33843 1.3564094e-05 3.74352e-05 3.880378e-05 -3.5546697e-05 -389.33843 0 535000 -389.33843 -389.33843 -7.4568331e-08 4.6669253e-07 7.3508856e-07 -1.4254861e-06 -389.33843 0 535100 -389.33843 -389.33843 2.855775e-08 -8.4955966e-08 3.0267833e-07 -1.3204912e-07 -389.33843 0 535200 -389.33843 -389.33843 1.0424583e-08 2.0634902e-08 5.2130448e-09 5.4258016e-09 -389.33843 0 535234 -389.33843 -389.33843 4.7699008e-09 6.3228882e-09 -1.5465386e-09 9.5333528e-09 -389.33843 0 Loop time of 0.667693 on 1 procs for 857 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 = -389.33829451 -389.338433275 -389.338433275 Force two-norm initial, final = 0.152636 1.53852e-11 Force max component initial, final = 0.141293 1.14869e-11 Final line search alpha, max atom move = 1 1.14869e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57075 | 0.57075 | 0.57075 | 0.0 | 85.48 Neigh | 0.0078256 | 0.0078256 | 0.0078256 | 0.0 | 1.17 Comm | 0.020953 | 0.020953 | 0.020953 | 0.0 | 3.14 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.14 Other | | 0.06702 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 535234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535234 -389.30465 -389.30465 -23.15409 -40.611983 -51.970284 23.119996 -389.30465 0 535300 -389.30516 -389.30516 0.1682449 0.39321702 0.12205672 -0.010539053 -389.30516 0 535400 -389.30516 -389.30516 0.21431167 0.16899351 0.29757769 0.17636381 -389.30516 0 535500 -389.30516 -389.30516 0.038418631 0.041353943 0.046377593 0.027524357 -389.30516 0 535600 -389.30516 -389.30516 -0.00079566786 -0.00080897728 -0.00081283643 -0.00076518986 -389.30516 0 535700 -389.30516 -389.30516 -2.3216024e-07 1.0483343e-07 -3.0246711e-07 -4.9884702e-07 -389.30516 0 535785 -389.30516 -389.30516 8.1947548e-08 7.2352262e-08 6.4641327e-08 1.0884905e-07 -389.30516 0 Loop time of 0.579177 on 1 procs for 551 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 = -389.304653229 -389.305156249 -389.305156249 Force two-norm initial, final = 0.124529 1.77634e-10 Force max component initial, final = 0.0626115 1.31127e-10 Final line search alpha, max atom move = 1 1.31127e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45352 | 0.45352 | 0.45352 | 0.0 | 78.30 Neigh | 0.0051308 | 0.0051308 | 0.0051308 | 0.0 | 0.89 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 3.49 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.09971 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 535785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535785 -389.25008 -389.25008 -9.4874192 -94.628049 -70.457117 136.62291 -389.25008 0 535800 -389.25119 -389.25119 31.792087 39.482555 40.814566 15.079139 -389.25119 0 535900 -389.25122 -389.25122 -0.39001312 0.31614171 0.58903908 -2.0752201 -389.25122 0 536000 -389.25122 -389.25122 -0.028987157 -0.028956154 -0.029042542 -0.028962776 -389.25122 0 536100 -389.25122 -389.25122 0.00034781347 0.00031985136 0.00041236719 0.00031122185 -389.25122 0 536200 -389.25122 -389.25122 -1.1594118e-07 -3.3007786e-06 -1.4598859e-06 4.412841e-06 -389.25122 0 536210 -389.25122 -389.25122 -1.4518262e-07 -2.3013978e-07 -1.1215095e-07 -9.3257146e-08 -389.25122 0 Loop time of 0.7262 on 1 procs for 425 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 = -389.250082128 -389.251219098 -389.251219098 Force two-norm initial, final = 0.255201 3.41795e-10 Force max component initial, final = 0.164593 2.77292e-10 Final line search alpha, max atom move = 1 2.77292e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6069 | 0.6069 | 0.6069 | 0.0 | 83.57 Neigh | 0.03474 | 0.03474 | 0.03474 | 0.0 | 4.78 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 3.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.012712 | 0.012712 | 0.012712 | 0.0 | 1.75 Other | | 0.04425 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536210 -389.17812 -389.17812 3.9235567 -132.43875 -83.018446 227.22786 -389.17812 0 536300 -389.18003 -389.18003 -1.6569097 -2.1259384 -2.6586077 -0.18618304 -389.18003 0 536400 -389.18003 -389.18003 0.75605031 0.87173045 0.68089255 0.71552792 -389.18003 0 536500 -389.18003 -389.18003 0.040012608 0.27131167 -0.14107717 -0.010196674 -389.18003 0 536600 -389.18004 -389.18004 -0.0009313671 -0.018601401 -0.017025209 0.032832509 -389.18004 0 536700 -389.18004 -389.18004 3.0489175e-06 7.6475333e-06 -2.6524965e-05 2.8024184e-05 -389.18004 0 536800 -389.18004 -389.18004 -4.0979447e-07 -2.8070361e-07 -3.6043162e-07 -5.8824818e-07 -389.18004 0 536894 -389.18004 -389.18004 1.3800664e-08 1.6945913e-08 1.9118681e-08 5.3373988e-09 -389.18004 0 Loop time of 1.05434 on 1 procs for 684 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 = -389.17811829 -389.180035044 -389.180035044 Force two-norm initial, final = 0.373514 3.23181e-11 Force max component initial, final = 0.273743 2.30336e-11 Final line search alpha, max atom move = 1 2.30336e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90789 | 0.90789 | 0.90789 | 0.0 | 86.11 Neigh | 0.013189 | 0.013189 | 0.013189 | 0.0 | 1.25 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 1.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.1152 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 23 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 : 536894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536894 -389.09449 -389.09449 23.707022 -144.16331 -78.41225 293.69663 -389.09449 0 536900 -389.0968 -389.0968 7.5332051 11.201014 14.084893 -2.6862919 -389.0968 0 537000 -389.0972 -389.0972 -0.49431069 -0.73853435 -0.49485532 -0.2495424 -389.0972 0 537100 -389.0972 -389.0972 -1.0011684 -1.3986458 -0.94539963 -0.65945976 -389.0972 0 537200 -389.09721 -389.09721 -1.3083357 -1.9030694 -0.70165704 -1.3202808 -389.09721 0 537300 -389.09721 -389.09721 -0.0048386246 0.0038796514 -0.016167654 -0.0022278712 -389.09721 0 537381 -389.09721 -389.09721 0.0015452167 0.0016103652 0.0015215713 0.0015037136 -389.09721 0 Loop time of 0.815984 on 1 procs for 487 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 = -389.094492898 -389.097205184 -389.097205184 Force two-norm initial, final = 0.451915 3.68162e-06 Force max component initial, final = 0.353821 1.94057e-06 Final line search alpha, max atom move = 1 1.94057e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66067 | 0.66067 | 0.66067 | 0.0 | 80.97 Neigh | 0.062743 | 0.062743 | 0.062743 | 0.0 | 7.69 Comm | 0.029133 | 0.029133 | 0.029133 | 0.0 | 3.57 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.06279 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 537381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537381 -389.05192 -389.05192 118.04602 35.799719 -11.761708 330.10004 -389.05192 0 537400 -389.05288 -389.05288 -27.494037 -26.271838 -16.812756 -39.397516 -389.05288 0 537500 -389.05301 -389.05301 2.1231063 2.8947928 2.2939087 1.1806175 -389.05301 0 537600 -389.05301 -389.05301 0.1403671 0.13390524 0.14334003 0.14385604 -389.05301 0 537700 -389.05301 -389.05301 0.00083201263 0.00013569676 0.000729192 0.0016311491 -389.05301 0 537800 -389.05301 -389.05301 4.8347041e-06 8.5761653e-06 1.2519975e-05 -6.5920278e-06 -389.05301 0 537900 -389.05301 -389.05301 2.9325254e-08 3.2697281e-08 3.9424025e-08 1.5854458e-08 -389.05301 0 538000 -389.05301 -389.05301 8.7711695e-09 7.8274139e-09 8.9116005e-09 9.5744941e-09 -389.05301 0 538100 -389.05301 -389.05301 9.8624164e-12 5.5235675e-11 -1.6993694e-09 1.673721e-09 -389.05301 0 538139 -389.05301 -389.05301 3.0543268e-09 2.9262887e-09 -6.4484425e-10 6.8815361e-09 -389.05301 0 Loop time of 0.918 on 1 procs for 758 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 = -389.051921543 -389.053006492 -389.053006492 Force two-norm initial, final = 0.412678 9.22049e-12 Force max component initial, final = 0.397697 8.28947e-12 Final line search alpha, max atom move = 1 8.28947e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73696 | 0.73696 | 0.73696 | 0.0 | 80.28 Neigh | 0.080702 | 0.080702 | 0.080702 | 0.0 | 8.79 Comm | 0.036753 | 0.036753 | 0.036753 | 0.0 | 4.00 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.08 Other | | 0.06263 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 538139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538139 -388.96 -388.96 107.80373 -68.523375 -39.024095 430.95865 -388.96 0 538200 -388.96435 -388.96435 38.999255 32.310537 43.282586 41.404642 -388.96435 0 538300 -388.9644 -388.9644 -4.3881642 -4.4716674 -7.0069666 -1.6858586 -388.9644 0 538400 -388.9644 -388.9644 0.18507398 -0.22348477 0.083367933 0.69533878 -388.9644 0 538500 -388.9644 -388.9644 -0.20453412 -0.2318056 -0.20240355 -0.17939321 -388.9644 0 538600 -388.9644 -388.9644 -0.024472205 -0.023961695 -0.024498571 -0.024956349 -388.9644 0 538700 -388.9644 -388.9644 0.00066070821 -0.0090231577 0.0082311192 0.0027741631 -388.9644 0 538800 -388.9644 -388.9644 0.00036833066 0.00048657706 0.00024999986 0.00036841506 -388.9644 0 538900 -388.9644 -388.9644 -2.539198e-07 8.333336e-06 -1.0103241e-06 -8.0847714e-06 -388.9644 0 539000 -388.9644 -388.9644 -9.9370126e-09 -1.349724e-08 -1.6706149e-08 3.9235075e-10 -388.9644 0 539100 -388.9644 -388.9644 3.2906085e-09 3.4701426e-09 5.4736177e-09 9.2806517e-10 -388.9644 0 539135 -388.9644 -388.9644 -6.5071016e-09 -2.1647766e-09 -7.0303499e-09 -1.0326178e-08 -388.9644 0 Loop time of 0.931515 on 1 procs for 996 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 = -388.96000495 -388.964401885 -388.964401885 Force two-norm initial, final = 0.579205 1.69158e-11 Force max component initial, final = 0.519296 1.24402e-11 Final line search alpha, max atom move = 1 1.24402e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75705 | 0.75705 | 0.75705 | 0.0 | 81.27 Neigh | 0.049213 | 0.049213 | 0.049213 | 0.0 | 5.28 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 2.94 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.12 Other | | 0.09662 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 107 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539135 -388.88013 -388.88013 195.94997 83.507538 -11.827824 516.1702 -388.88013 0 539200 -388.88507 -388.88507 1.8489075 1.0985476 0.76802776 3.6801472 -388.88507 0 539300 -388.88515 -388.88515 -4.5066956 -4.2223693 -6.2008972 -3.0968203 -388.88515 0 539400 -388.88515 -388.88515 0.0020956924 -0.020416578 -0.072324178 0.099027833 -388.88515 0 539500 -388.88515 -388.88515 -0.0027288982 -0.014012319 0.008115036 -0.0022894119 -388.88515 0 539600 -388.88515 -388.88515 -1.8270684e-05 -1.8107315e-05 -1.8971795e-05 -1.773294e-05 -388.88515 0 539700 -388.88515 -388.88515 1.0888518e-08 5.6457605e-09 1.4784167e-08 1.2235627e-08 -388.88515 0 539800 -388.88515 -388.88515 -2.984743e-08 -3.556556e-08 -2.4635616e-08 -2.9341115e-08 -388.88515 0 539879 -388.88515 -388.88515 -7.0141645e-10 -1.2016904e-09 1.8441118e-09 -2.7466708e-09 -388.88515 0 Loop time of 0.720046 on 1 procs for 744 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 = -388.88012897 -388.88515149 -388.88515149 Force two-norm initial, final = 0.673147 4.66807e-12 Force max component initial, final = 0.622123 3.31004e-12 Final line search alpha, max atom move = 1 3.31004e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58618 | 0.58618 | 0.58618 | 0.0 | 81.41 Neigh | 0.042882 | 0.042882 | 0.042882 | 0.0 | 5.96 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 2.82 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.06988 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539879 -388.81546 -388.81546 244.81977 234.60924 -23.066769 522.91683 -388.81546 0 539900 -388.81955 -388.81955 9.3794612 21.387842 8.2347649 -1.4842235 -388.81955 0 540000 -388.8202 -388.8202 -15.960448 -11.16666 -8.978346 -27.736338 -388.8202 0 540100 -388.82021 -388.82021 2.5486877 2.5448313 3.8851503 1.2160814 -388.82021 0 540200 -388.82021 -388.82021 0.19181871 0.033982215 0.3502708 0.19120311 -388.82021 0 540300 -388.82021 -388.82021 -0.29542094 -0.28753928 -0.33442669 -0.26429685 -388.82021 0 540400 -388.82021 -388.82021 0.01503043 0.010989521 0.020805852 0.013295918 -388.82021 0 540500 -388.82021 -388.82021 2.9818233e-07 7.485429e-07 -2.1122248e-06 2.2582289e-06 -388.82021 0 540526 -388.82021 -388.82021 2.3959588e-06 5.7462286e-05 -1.1332292e-05 -3.8942118e-05 -388.82021 0 Loop time of 1.10163 on 1 procs for 647 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 = -388.815463036 -388.820208476 -388.820208476 Force two-norm initial, final = 0.722827 8.51405e-08 Force max component initial, final = 0.630522 6.93112e-08 Final line search alpha, max atom move = 1 6.93112e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77303 | 0.77303 | 0.77303 | 0.0 | 70.17 Neigh | 0.19632 | 0.19632 | 0.19632 | 0.0 | 17.82 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 1.82 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.06 Other | | 0.1114 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 158 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 : 540526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540526 -388.7658 -388.7658 211.89104 252.51917 -53.631775 436.78571 -388.7658 0 540600 -388.76921 -388.76921 11.723546 13.635939 11.050911 10.483789 -388.76921 0 540700 -388.76925 -388.76925 0.43212716 -0.90291875 -0.51652852 2.7158288 -388.76925 0 540800 -388.76926 -388.76926 0.90266951 -0.4370638 1.2326646 1.9124078 -388.76926 0 540900 -388.76926 -388.76926 -0.0096798104 -0.029288921 0.085673804 -0.085424314 -388.76926 0 541000 -388.76926 -388.76926 -0.0086126497 -0.012460087 -0.0075894873 -0.0057883751 -388.76926 0 541028 -388.76926 -388.76926 -5.9968143e-05 -0.00055500489 0.00016122769 0.00021387277 -388.76926 0 Loop time of 0.419606 on 1 procs for 502 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 = -388.765797342 -388.769259572 -388.769259572 Force two-norm initial, final = 0.633767 1.30165e-06 Force max component initial, final = 0.526954 6.69777e-07 Final line search alpha, max atom move = 1 6.69777e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33246 | 0.33246 | 0.33246 | 0.0 | 79.23 Neigh | 0.032266 | 0.032266 | 0.032266 | 0.0 | 7.69 Comm | 0.014329 | 0.014329 | 0.014329 | 0.0 | 3.41 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.03994 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 541028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541028 -388.72726 -388.72726 129.11874 150.6746 -83.994336 320.67597 -388.72726 0 541100 -388.72922 -388.72922 -68.324567 -107.59094 -59.645411 -37.737354 -388.72922 0 541200 -388.72926 -388.72926 1.8744208 4.1845051 0.65247046 0.78628674 -388.72926 0 541300 -388.72929 -388.72929 2.1638136 2.3146389 4.4455322 -0.26873026 -388.72929 0 541400 -388.72929 -388.72929 0.50025261 0.40719893 0.53555154 0.55800735 -388.72929 0 541500 -388.72929 -388.72929 -6.2078831e-05 -0.0029246984 -0.00045777996 0.0031962418 -388.72929 0 541600 -388.72929 -388.72929 2.5182507e-06 3.8221035e-06 8.1292427e-07 2.9197243e-06 -388.72929 0 541700 -388.72929 -388.72929 -4.2033987e-07 -7.8817063e-07 -3.5672825e-07 -1.1612074e-07 -388.72929 0 541800 -388.72929 -388.72929 1.2417191e-09 -5.7716696e-10 4.3997783e-09 -9.7454099e-11 -388.72929 0 541900 -388.72929 -388.72929 4.3914397e-09 -3.4483448e-09 1.3980812e-08 2.6418516e-09 -388.72929 0 541984 -388.72929 -388.72929 1.0960222e-09 1.4717746e-09 2.825493e-10 1.5337426e-09 -388.72929 0 Loop time of 1.06824 on 1 procs for 956 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 = -388.727261877 -388.729286252 -388.729286252 Force two-norm initial, final = 0.45338 4.08968e-12 Force max component initial, final = 0.387078 1.85105e-12 Final line search alpha, max atom move = 1 1.85105e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85097 | 0.85097 | 0.85097 | 0.0 | 79.66 Neigh | 0.062148 | 0.062148 | 0.062148 | 0.0 | 5.82 Comm | 0.053716 | 0.053716 | 0.053716 | 0.0 | 5.03 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.08 Other | | 0.1003 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 541984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541984 -388.69954 -388.69954 61.810771 42.978949 -84.414247 226.86761 -388.69954 0 542000 -388.70032 -388.70032 -180.59892 -260.18683 -131.42964 -150.18029 -388.70032 0 542100 -388.70064 -388.70064 0.22760571 -0.50614386 -0.30599984 1.4949608 -388.70064 0 542200 -388.70064 -388.70064 1.1855402 2.3677478 0.38809228 0.8007805 -388.70064 0 542300 -388.70064 -388.70064 0.58141935 -0.38443202 1.053184 1.075506 -388.70064 0 542400 -388.70064 -388.70064 -0.02069132 -0.021809434 -0.039590477 -0.00067404872 -388.70064 0 542500 -388.70064 -388.70064 0.0053426558 0.012231278 0.0059850219 -0.0021883324 -388.70064 0 542600 -388.70064 -388.70064 -6.6389249e-05 -0.00011362139 -0.00016682396 8.1277601e-05 -388.70064 0 542700 -388.70064 -388.70064 1.5683226e-07 -2.8812812e-06 3.5621437e-06 -2.1036572e-07 -388.70064 0 542800 -388.70064 -388.70064 -1.3804178e-07 -1.2253788e-07 -1.8898881e-07 -1.0259866e-07 -388.70064 0 542900 -388.70064 -388.70064 1.3651714e-08 1.7433011e-08 1.7668284e-08 5.8538476e-09 -388.70064 0 542968 -388.70064 -388.70064 -3.8979127e-10 -4.7512123e-10 -3.4935473e-10 -3.4489784e-10 -388.70064 0 Loop time of 1.63499 on 1 procs for 984 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 = -388.699541249 -388.700642577 -388.700642577 Force two-norm initial, final = 0.3054 1.09369e-12 Force max component initial, final = 0.273959 5.73891e-13 Final line search alpha, max atom move = 1 5.73891e-13 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 84.71 Neigh | 0.044315 | 0.044315 | 0.044315 | 0.0 | 2.71 Comm | 0.063952 | 0.063952 | 0.063952 | 0.0 | 3.91 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.06 Other | | 0.1406 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 542968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542968 -388.68716 -388.68716 55.647691 38.483077 -44.271109 172.73111 -388.68716 0 543000 -388.68769 -388.68769 -1.5252758 -1.6640326 -4.2717502 1.3599555 -388.68769 0 543100 -388.68779 -388.68779 -1.1239725 1.7103867 -3.710011 -1.3722933 -388.68779 0 543200 -388.68779 -388.68779 -0.1718054 0.01046867 -0.28684756 -0.23903729 -388.68779 0 543300 -388.68779 -388.68779 0.091121379 0.13642974 0.34128237 -0.20434798 -388.68779 0 543400 -388.68779 -388.68779 -1.0363387e-05 -2.0638643e-05 0.00020580591 -0.00021625743 -388.68779 0 543500 -388.68779 -388.68779 2.9976504e-06 9.8179487e-06 -3.1060796e-07 -5.1438943e-07 -388.68779 0 543600 -388.68779 -388.68779 1.1251956e-06 8.0936656e-07 1.718038e-06 8.4818224e-07 -388.68779 0 543700 -388.68779 -388.68779 -7.0396249e-08 -6.5733923e-08 -7.7124133e-08 -6.8330692e-08 -388.68779 0 543798 -388.68779 -388.68779 -7.1554412e-10 -3.3525804e-10 -1.5423504e-09 -2.6902392e-10 -388.68779 0 Loop time of 1.24997 on 1 procs for 830 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 = -388.687162529 -388.687788074 -388.687788074 Force two-norm initial, final = 0.22538 2.90869e-12 Force max component initial, final = 0.208651 1.86389e-12 Final line search alpha, max atom move = 1 1.86389e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 81.81 Neigh | 0.052828 | 0.052828 | 0.052828 | 0.0 | 4.23 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 2.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.1367 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 543798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543798 -388.69283 -388.69283 28.205919 39.315581 -7.4362484 52.738426 -388.69283 0 543800 -388.69283 -388.69283 -1.5882025 -1.2629919 -1.3039883 -2.1976272 -388.69283 0 543900 -388.69286 -388.69286 0.074071457 -0.044659409 0.11326582 0.15360796 -388.69286 0 544000 -388.69286 -388.69286 0.049646324 0.22384094 -0.038544074 -0.036357894 -388.69286 0 544100 -388.69286 -388.69286 0.0038482227 -0.0021458689 0.019325194 -0.0056346573 -388.69286 0 544200 -388.69286 -388.69286 0.0041429207 0.0043404294 0.004177835 0.0039104976 -388.69286 0 544300 -388.69286 -388.69286 1.8026767e-06 3.8132894e-05 -2.5538451e-05 -7.1864124e-06 -388.69286 0 544400 -388.69286 -388.69286 2.8489123e-09 2.4130576e-09 3.3286656e-10 5.8008129e-09 -388.69286 0 544500 -388.69286 -388.69286 -1.2559592e-08 -1.7621125e-09 -1.9597115e-08 -1.6319548e-08 -388.69286 0 544529 -388.69286 -388.69286 -4.0552653e-09 -5.0671167e-09 -4.7331418e-09 -2.3655373e-09 -388.69286 0 Loop time of 1.10778 on 1 procs for 731 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 = -388.692830744 -388.692855176 -388.692855176 Force two-norm initial, final = 0.080205 1.34725e-11 Force max component initial, final = 0.0637231 6.1227e-12 Final line search alpha, max atom move = 1 6.1227e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98119 | 0.98119 | 0.98119 | 0.0 | 88.57 Neigh | 0.0068908 | 0.0068908 | 0.0068908 | 0.0 | 0.62 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 1.68 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.06 Other | | 0.1002 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 544529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544529 -388.71385 -388.71385 -2.2134004 16.057516 26.665932 -49.363649 -388.71385 0 544600 -388.71407 -388.71407 -1.1829296 -0.99655184 -2.5946571 0.042420164 -388.71407 0 544700 -388.71407 -388.71407 -0.18316238 -0.037440966 -0.8941869 0.38214072 -388.71407 0 544800 -388.71407 -388.71407 0.017668561 -0.10571721 -0.10460784 0.26333073 -388.71407 0 544900 -388.71407 -388.71407 -0.0005408973 -0.010688297 7.2603669e-05 0.0089930014 -388.71407 0 545000 -388.71407 -388.71407 -0.0004405076 -1.3472876e-05 -0.00047699923 -0.00083105068 -388.71407 0 545100 -388.71407 -388.71407 -9.7754173e-06 -1.0071092e-05 -9.2561792e-06 -9.9989812e-06 -388.71407 0 545200 -388.71407 -388.71407 1.5849481e-08 -1.8396665e-08 6.7838815e-08 -1.8937052e-09 -388.71407 0 545300 -388.71407 -388.71407 1.2737487e-08 1.3627467e-08 1.6910162e-08 7.6748317e-09 -388.71407 0 545400 -388.71407 -388.71407 6.5629192e-09 -4.7752149e-10 6.0999058e-09 1.4066373e-08 -388.71407 0 545426 -388.71407 -388.71407 6.0000816e-09 1.2440122e-08 3.3729504e-09 2.1871723e-09 -388.71407 0 Loop time of 1.41155 on 1 procs for 897 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 = -388.713852561 -388.71407422 -388.71407422 Force two-norm initial, final = 0.0826831 1.58815e-11 Force max component initial, final = 0.0596494 1.5031e-11 Final line search alpha, max atom move = 1 1.5031e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 84.43 Neigh | 0.0073259 | 0.0073259 | 0.0073259 | 0.0 | 0.52 Comm | 0.052239 | 0.052239 | 0.052239 | 0.0 | 3.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1591 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545426 -388.74579 -388.74579 -24.355194 -36.851091 61.385765 -97.600255 -388.74579 0 545500 -388.7463 -388.7463 1.9761068 1.7837949 -1.5317537 5.676279 -388.7463 0 545600 -388.74632 -388.74632 -1.0599727 0.012244771 -1.1092067 -2.0829561 -388.74632 0 545700 -388.74632 -388.74632 -0.21574679 -0.12731987 -0.66991086 0.14999036 -388.74632 0 545800 -388.74632 -388.74632 0.018016468 0.024882837 0.033732153 -0.0045655864 -388.74632 0 545900 -388.74632 -388.74632 0.0032805449 0.0020937442 0.0029959325 0.0047519579 -388.74632 0 546000 -388.74632 -388.74632 -2.8969491e-06 -3.6865752e-06 -1.8671459e-05 1.3667187e-05 -388.74632 0 546100 -388.74632 -388.74632 -6.8111586e-06 -2.2672651e-06 -6.0356489e-06 -1.2130562e-05 -388.74632 0 546200 -388.74632 -388.74632 2.8367714e-08 5.0636181e-08 3.1921639e-08 2.5453231e-09 -388.74632 0 546244 -388.74632 -388.74632 1.7681156e-08 3.2761187e-08 1.5356107e-08 4.9261733e-09 -388.74632 0 Loop time of 1.37169 on 1 procs for 818 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 = -388.745787931 -388.746315823 -388.746315823 Force two-norm initial, final = 0.161591 4.44129e-11 Force max component initial, final = 0.117927 3.95819e-11 Final line search alpha, max atom move = 1 3.95819e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0759 | 1.0759 | 1.0759 | 0.0 | 78.43 Neigh | 0.15911 | 0.15911 | 0.15911 | 0.0 | 11.60 Comm | 0.024389 | 0.024389 | 0.024389 | 0.0 | 1.78 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.06 Other | | 0.1113 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 546244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546244 -388.78294 -388.78294 -98.265214 -155.71131 66.255235 -205.33957 -388.78294 0 546300 -388.78414 -388.78414 5.4690041 -1.7011008 -0.90719772 19.015311 -388.78414 0 546400 -388.7842 -388.7842 -4.8531775 -1.5506017 -2.5619037 -10.447027 -388.7842 0 546500 -388.7842 -388.7842 3.0000963 4.3940787 4.9876719 -0.38146182 -388.7842 0 546600 -388.7842 -388.7842 0.15610532 -0.3762614 0.50939451 0.33518284 -388.7842 0 546700 -388.7842 -388.7842 -0.015202789 -0.023227263 -0.016505539 -0.0058755648 -388.7842 0 546800 -388.7842 -388.7842 0.0020197086 -0.00069898962 0.0012482326 0.0055098828 -388.7842 0 546900 -388.7842 -388.7842 0.0012667978 0.0011945683 0.0012507693 0.0013550557 -388.7842 0 547000 -388.7842 -388.7842 7.5168069e-07 8.6122568e-05 -0.00011762902 3.3761498e-05 -388.7842 0 547058 -388.7842 -388.7842 -2.9831381e-08 -8.3209679e-09 -5.4411868e-08 -2.6761308e-08 -388.7842 0 Loop time of 0.800485 on 1 procs for 814 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 = -388.78294256 -388.7842048 -388.7842048 Force two-norm initial, final = 0.336753 1.15724e-10 Force max component initial, final = 0.248076 6.57074e-11 Final line search alpha, max atom move = 1 6.57074e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55473 | 0.55473 | 0.55473 | 0.0 | 69.30 Neigh | 0.13959 | 0.13959 | 0.13959 | 0.0 | 17.44 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 3.32 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.07863 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 218 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 : 547058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547058 -388.82589 -388.82589 -187.98242 -236.52371 38.929634 -366.35319 -388.82589 0 547100 -388.82856 -388.82856 -7.4239118 2.8171133 -60.746603 35.657755 -388.82856 0 547200 -388.82867 -388.82867 -4.1555949 -9.2225527 -0.63679644 -2.6074355 -388.82867 0 547300 -388.8287 -388.8287 -1.2095825 -1.334651 -2.128284 -0.16581237 -388.8287 0 547400 -388.8287 -388.8287 -0.94878911 -1.1217914 -3.6538448 1.9292689 -388.8287 0 547500 -388.8287 -388.8287 0.061826201 0.0045412473 0.12068241 0.060254948 -388.8287 0 547600 -388.8287 -388.8287 0.0054165169 0.005721822 0.0052646296 0.0052630993 -388.8287 0 547700 -388.8287 -388.8287 5.6341142e-05 2.3290156e-05 8.6077926e-05 5.9655345e-05 -388.8287 0 547800 -388.8287 -388.8287 2.5799961e-08 -1.4456393e-07 2.2826608e-07 -6.3022684e-09 -388.8287 0 547875 -388.8287 -388.8287 1.0302723e-08 4.7507006e-08 -8.6884389e-10 -1.5729993e-08 -388.8287 0 Loop time of 1.12908 on 1 procs for 817 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 = -388.825887725 -388.828704973 -388.828704973 Force two-norm initial, final = 0.546233 6.13669e-11 Force max component initial, final = 0.442492 5.73688e-11 Final line search alpha, max atom move = 1 5.73688e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94487 | 0.94487 | 0.94487 | 0.0 | 83.68 Neigh | 0.050797 | 0.050797 | 0.050797 | 0.0 | 4.50 Comm | 0.023413 | 0.023413 | 0.023413 | 0.0 | 2.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.109 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 81 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 : 547875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547875 -388.88135 -388.88135 -256.12761 -242.62275 4.4238655 -530.18394 -388.88135 0 547900 -388.88544 -388.88544 20.652336 80.352621 -68.335342 49.939729 -388.88544 0 548000 -388.88624 -388.88624 2.8521182 3.3507373 10.190764 -4.9851472 -388.88624 0 548100 -388.88628 -388.88628 1.1516498 -0.85769426 0.52758889 3.7850547 -388.88628 0 548200 -388.88628 -388.88628 0.36294992 0.16294973 0.30794217 0.61795788 -388.88628 0 548300 -388.88628 -388.88628 0.02773955 0.0026864942 0.036751863 0.043780293 -388.88628 0 548400 -388.88628 -388.88628 3.076197e-06 -1.3597902e-05 3.8314605e-06 1.8995032e-05 -388.88628 0 548500 -388.88628 -388.88628 1.9719877e-05 2.0214243e-05 1.9980221e-05 1.8965167e-05 -388.88628 0 548600 -388.88628 -388.88628 -1.1068555e-08 -3.1008013e-08 1.1453951e-07 -1.1673716e-07 -388.88628 0 548668 -388.88628 -388.88628 -1.5381034e-08 -1.2917767e-08 -1.5991528e-08 -1.7233809e-08 -388.88628 0 Loop time of 0.91527 on 1 procs for 793 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 = -388.881352118 -388.886281288 -388.886281288 Force two-norm initial, final = 0.725619 3.36138e-11 Force max component initial, final = 0.64009 2.08079e-11 Final line search alpha, max atom move = 1 2.08079e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68754 | 0.68754 | 0.68754 | 0.0 | 75.12 Neigh | 0.10978 | 0.10978 | 0.10978 | 0.0 | 11.99 Comm | 0.028388 | 0.028388 | 0.028388 | 0.0 | 3.10 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.10 Other | | 0.0885 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 201 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 : 548668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548668 -388.95438 -388.95438 -261.43378 -152.44786 -12.204726 -619.64876 -388.95438 0 548700 -388.95992 -388.95992 4.3586596 -25.962067 -51.845335 90.883381 -388.95992 0 548800 -388.96054 -388.96054 0.34127032 -0.098022135 0.98215472 0.13967839 -388.96054 0 548900 -388.96055 -388.96055 0.065062228 0.258088 -0.052404296 -0.010497022 -388.96055 0 549000 -388.96055 -388.96055 0.17345088 0.23198588 0.14386605 0.14450072 -388.96055 0 549100 -388.96055 -388.96055 -0.031080216 -0.026618675 -0.039406554 -0.027215419 -388.96055 0 549200 -388.96055 -388.96055 -0.011075548 -0.01199548 -0.0098009324 -0.011430233 -388.96055 0 549300 -388.96055 -388.96055 -0.001478837 -0.0011380591 -0.0017259709 -0.0015724809 -388.96055 0 549400 -388.96055 -388.96055 -1.2201425e-05 0.00016155063 7.6524625e-06 -0.00020580737 -388.96055 0 549500 -388.96055 -388.96055 -2.6865222e-08 -2.4322358e-08 -2.389058e-08 -3.2382728e-08 -388.96055 0 549546 -388.96055 -388.96055 7.5060963e-09 5.3067164e-09 1.0505357e-08 6.7062157e-09 -388.96055 0 Loop time of 1.17677 on 1 procs for 878 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 = -388.954379597 -388.960546322 -388.960546322 Force two-norm initial, final = 0.79744 1.68491e-11 Force max component initial, final = 0.747664 1.26659e-11 Final line search alpha, max atom move = 1 1.26659e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 85.31 Neigh | 0.020778 | 0.020778 | 0.020778 | 0.0 | 1.77 Comm | 0.054441 | 0.054441 | 0.054441 | 0.0 | 4.63 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.09 Other | | 0.09639 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 549546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549546 -389.04262 -389.04262 -230.00428 -47.879323 -1.8507964 -640.28272 -389.04262 0 549600 -389.04865 -389.04865 46.28315 87.885681 76.515438 -25.551669 -389.04865 0 549700 -389.04893 -389.04893 1.0841725 -0.045177571 3.3161232 -0.018428093 -389.04893 0 549800 -389.04893 -389.04893 -0.89620463 -2.5283326 -0.21671524 0.056433986 -389.04893 0 549900 -389.04893 -389.04893 -0.16016072 -0.17173601 -0.15955244 -0.14919371 -389.04893 0 549985 -389.04893 -389.04893 -0.030133779 0.00015454271 -0.052626321 -0.037929558 -389.04893 0 Loop time of 0.46092 on 1 procs for 439 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 = -389.042623032 -389.048931175 -389.048931175 Force two-norm initial, final = 0.807271 8.04242e-05 Force max component initial, final = 0.772132 6.34264e-05 Final line search alpha, max atom move = 1 6.34264e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33147 | 0.33147 | 0.33147 | 0.0 | 71.92 Neigh | 0.071496 | 0.071496 | 0.071496 | 0.0 | 15.51 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 3.68 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.04041 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 146 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 : 549985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549985 -389.1372 -389.1372 -161.77571 50.399574 31.166424 -566.89312 -389.1372 0 550000 -389.14126 -389.14126 11.180456 -19.775258 21.790045 31.52658 -389.14126 0 550100 -389.14184 -389.14184 4.5102575 5.0086964 -4.0292005 12.551277 -389.14184 0 550200 -389.14189 -389.14189 -1.1996136 -3.2654356 1.3436664 -1.6770715 -389.14189 0 550300 -389.14189 -389.14189 -0.3976797 -0.93578209 0.16958201 -0.42683901 -389.14189 0 550400 -389.14189 -389.14189 -0.47033058 -0.38014523 -0.46428865 -0.56655786 -389.14189 0 550500 -389.14189 -389.14189 -0.065194179 -0.059711006 -0.053858884 -0.082012646 -389.14189 0 550600 -389.14189 -389.14189 -0.025317779 -0.021577846 -0.021689397 -0.032686093 -389.14189 0 550615 -389.14189 -389.14189 0.020667283 0.023092611 0.024941314 0.013967922 -389.14189 0 Loop time of 1.01487 on 1 procs for 630 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 = -389.137200901 -389.141892894 -389.141892894 Force two-norm initial, final = 0.718836 4.74616e-05 Force max component initial, final = 0.683344 3.00532e-05 Final line search alpha, max atom move = 1 3.00532e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77144 | 0.77144 | 0.77144 | 0.0 | 76.01 Neigh | 0.11324 | 0.11324 | 0.11324 | 0.0 | 11.16 Comm | 0.032653 | 0.032653 | 0.032653 | 0.0 | 3.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.07 Other | | 0.09671 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 550615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550615 -389.22562 -389.22562 -150.47697 56.714847 19.703828 -527.84957 -389.22562 0 550700 -389.22937 -389.22937 -2.879143 -6.2195312 -6.9525886 4.5346908 -389.22937 0 550800 -389.22939 -389.22939 -2.9411734 -3.1586359 -5.9487268 0.28384246 -389.22939 0 550900 -389.2294 -389.2294 1.2852258 3.1477363 1.4611723 -0.75323106 -389.2294 0 551000 -389.2294 -389.2294 -0.7224241 -0.78807535 -0.78173769 -0.59745925 -389.2294 0 551100 -389.2294 -389.2294 0.025053519 0.017975775 0.041412286 0.015772495 -389.2294 0 551200 -389.2294 -389.2294 -0.0036927941 0.0030665613 -0.0052150423 -0.0089299012 -389.2294 0 551300 -389.2294 -389.2294 -0.00018068415 -0.00087179072 -0.001082013 0.0014117512 -389.2294 0 551400 -389.2294 -389.2294 6.8784174e-06 7.325289e-06 7.2383543e-06 6.071609e-06 -389.2294 0 551500 -389.2294 -389.2294 -1.8352349e-08 -1.7831173e-08 -1.845723e-08 -1.8768646e-08 -389.2294 0 551600 -389.2294 -389.2294 -6.1697722e-10 3.2463101e-10 1.3442474e-09 -3.5198101e-09 -389.2294 0 551605 -389.2294 -389.2294 5.4147882e-10 6.8439373e-10 6.8274304e-10 2.5729968e-10 -389.2294 0 Loop time of 1.52008 on 1 procs for 990 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225619152 -389.229401095 -389.229401095 Force two-norm initial, final = 0.667688 1.53618e-12 Force max component initial, final = 0.636122 8.24373e-13 Final line search alpha, max atom move = 1 8.24373e-13 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 80.16 Neigh | 0.064069 | 0.064069 | 0.064069 | 0.0 | 4.21 Comm | 0.059655 | 0.059655 | 0.059655 | 0.0 | 3.92 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.07 Other | | 0.1766 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 551605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551605 -389.30175 -389.30175 -166.33643 17.473979 -12.029367 -504.45389 -389.30175 0 551700 -389.30492 -389.30492 3.8928811 4.8769632 -10.387479 17.189159 -389.30492 0 551800 -389.30493 -389.30493 -0.41651137 0.20613954 -0.99809933 -0.45757431 -389.30493 0 551900 -389.30493 -389.30493 -0.41071842 -0.53264886 -0.38770176 -0.31180463 -389.30493 0 552000 -389.30493 -389.30493 -0.048980954 -0.028464263 -0.057919017 -0.060559583 -389.30493 0 552100 -389.30493 -389.30493 -2.151895e-07 -1.7146472e-05 3.411119e-05 -1.7610286e-05 -389.30493 0 552181 -389.30493 -389.30493 -1.0479842e-07 -6.5359622e-07 2.1313411e-06 -1.7921401e-06 -389.30493 0 Loop time of 0.768286 on 1 procs for 576 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 = -389.301750017 -389.304931497 -389.304931497 Force two-norm initial, final = 0.630535 7.28348e-09 Force max component initial, final = 0.607799 2.56711e-09 Final line search alpha, max atom move = 1 2.56711e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57657 | 0.57657 | 0.57657 | 0.0 | 75.05 Neigh | 0.056684 | 0.056684 | 0.056684 | 0.0 | 7.38 Comm | 0.029621 | 0.029621 | 0.029621 | 0.0 | 3.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.09 Other | | 0.1046 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 552181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552181 -389.36188 -389.36188 -183.9664 -38.410476 -42.952445 -470.53627 -389.36188 0 552200 -389.36412 -389.36412 -10.268645 -2.590548 -33.000161 4.7847738 -389.36412 0 552300 -389.36443 -389.36443 4.4618822 1.3015897 11.462564 0.62149256 -389.36443 0 552400 -389.36446 -389.36446 -0.0085522286 2.6743884 3.0429441 -5.7429892 -389.36446 0 552500 -389.36446 -389.36446 -0.66133594 -0.5101793 -1.1518078 -0.32202071 -389.36446 0 552600 -389.36446 -389.36446 -0.045366147 -0.022350994 -0.12194757 0.008200121 -389.36446 0 552674 -389.36446 -389.36446 -0.0033671263 0.0048601053 -0.030432231 0.015470747 -389.36446 0 Loop time of 0.659804 on 1 procs for 493 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 = -389.361882785 -389.364461384 -389.364461384 Force two-norm initial, final = 0.587801 4.49991e-05 Force max component initial, final = 0.5668 3.66449e-05 Final line search alpha, max atom move = 1 3.66449e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50082 | 0.50082 | 0.50082 | 0.0 | 75.90 Neigh | 0.056421 | 0.056421 | 0.056421 | 0.0 | 8.55 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.56 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.08 Other | | 0.08505 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 552674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552674 -389.40331 -389.40331 -187.11136 -91.636626 -72.282324 -397.41512 -389.40331 0 552700 -389.40463 -389.40463 -16.998493 -27.797617 -51.449126 28.251263 -389.40463 0 552800 -389.40494 -389.40494 -5.0628504 5.8662132 7.5383101 -28.593075 -389.40494 0 552900 -389.405 -389.405 -4.4857063 0.3297127 -0.0090576132 -13.777774 -389.405 0 553000 -389.40501 -389.40501 -1.8844345 -0.31388009 -0.12554956 -5.2138737 -389.40501 0 553100 -389.40502 -389.40502 -0.47591499 -0.71130268 -0.12065357 -0.59578871 -389.40502 0 553200 -389.40502 -389.40502 -0.023601895 -0.049646196 0.012220797 -0.033380286 -389.40502 0 553300 -389.40502 -389.40502 -6.2264034e-05 1.8739607e-05 -0.00015575426 -4.9777446e-05 -389.40502 0 553400 -389.40502 -389.40502 1.5177266e-05 1.7078814e-05 1.3482924e-05 1.497006e-05 -389.40502 0 553420 -389.40502 -389.40502 -1.6400269e-06 1.2826568e-06 -3.8878807e-06 -2.3148568e-06 -389.40502 0 Loop time of 1.36916 on 1 procs for 746 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 = -389.403311486 -389.405015423 -389.405015423 Force two-norm initial, final = 0.509474 5.69502e-09 Force max component initial, final = 0.478591 4.68038e-09 Final line search alpha, max atom move = 1 4.68038e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77709 | 0.77709 | 0.77709 | 0.0 | 56.76 Neigh | 0.37676 | 0.37676 | 0.37676 | 0.0 | 27.52 Comm | 0.077775 | 0.077775 | 0.077775 | 0.0 | 5.68 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1364 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 419 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553420 -389.42334 -389.42334 -149.16702 -124.69852 -88.793476 -234.00907 -389.42334 0 553500 -389.42379 -389.42379 9.4732584 27.062332 11.79526 -10.437817 -389.42379 0 553600 -389.4238 -389.4238 -0.58558257 0.15407492 -0.34994508 -1.5608776 -389.4238 0 553700 -389.4238 -389.4238 -0.63403889 -1.4851923 -0.69837705 0.28145265 -389.4238 0 553800 -389.4238 -389.4238 -0.00036042383 -0.0022509977 -0.0001928063 0.0013625325 -389.4238 0 553900 -389.4238 -389.4238 5.1012034e-05 -0.00021778374 0.00040883842 -3.8018571e-05 -389.4238 0 554000 -389.4238 -389.4238 -2.2670401e-07 -4.0745818e-07 -1.2777795e-07 -1.448759e-07 -389.4238 0 554100 -389.4238 -389.4238 1.2520003e-08 1.1203229e-08 2.0031703e-08 6.3250787e-09 -389.4238 0 554124 -389.4238 -389.4238 2.3956631e-08 2.2416811e-08 2.8891838e-08 2.0561245e-08 -389.4238 0 Loop time of 0.810997 on 1 procs for 704 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 = -389.423339017 -389.423802496 -389.423802496 Force two-norm initial, final = 0.340302 5.06087e-11 Force max component initial, final = 0.28173 3.47759e-11 Final line search alpha, max atom move = 1 3.47759e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64556 | 0.64556 | 0.64556 | 0.0 | 79.60 Neigh | 0.077804 | 0.077804 | 0.077804 | 0.0 | 9.59 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 2.74 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.10 Other | | 0.0645 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 554124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554124 -389.41853 -389.41853 -73.525508 -141.28945 -80.059783 0.77271013 -389.41853 0 554200 -389.41859 -389.41859 -0.0067014997 -0.0030990593 -0.012401304 -0.0046041363 -389.41859 0 554300 -389.41859 -389.41859 0.0001053945 6.4416876e-05 -1.1354102e-05 0.00026312071 -389.41859 0 554400 -389.41859 -389.41859 1.3899729e-06 4.8564093e-06 -2.3544699e-07 -4.5104359e-07 -389.41859 0 554500 -389.41859 -389.41859 1.9527332e-08 3.0247384e-08 7.3373015e-09 2.0997309e-08 -389.41859 0 554600 -389.41859 -389.41859 -5.2705337e-09 -3.9962906e-09 -1.0622236e-08 -1.1930744e-09 -389.41859 0 554700 -389.41859 -389.41859 -8.6546912e-10 1.2399466e-10 -1.5236631e-09 -1.1967389e-09 -389.41859 0 554789 -389.41859 -389.41859 -4.9772838e-11 7.9646918e-12 -5.8383814e-10 4.2655494e-10 -389.41859 0 Loop time of 0.663088 on 1 procs for 665 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 = -389.418527843 -389.418588005 -389.418588005 Force two-norm initial, final = 0.197478 1.41941e-12 Force max component initial, final = 0.170068 7.02713e-13 Final line search alpha, max atom move = 1 7.02713e-13 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56838 | 0.56838 | 0.56838 | 0.0 | 85.72 Neigh | 0.019469 | 0.019469 | 0.019469 | 0.0 | 2.94 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 2.59 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.05728 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 554789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554789 -389.38981 -389.38981 9.1946135 -111.95838 -48.486751 188.02897 -389.38981 0 554800 -389.3904 -389.3904 -35.999293 -38.931911 -38.357728 -30.70824 -389.3904 0 554900 -389.39048 -389.39048 -0.46039925 0.12810853 -1.2114405 -0.29786578 -389.39048 0 555000 -389.39048 -389.39048 -0.44492598 -0.24198405 -0.40169382 -0.69110007 -389.39048 0 555100 -389.39048 -389.39048 -0.23950758 -0.14463142 -0.25815022 -0.31574111 -389.39048 0 555179 -389.39048 -389.39048 0.062447325 0.072234318 0.054678302 0.060429354 -389.39048 0 Loop time of 0.505487 on 1 procs for 390 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 = -389.38980552 -389.390484521 -389.390484521 Force two-norm initial, final = 0.284102 0.000132149 Force max component initial, final = 0.226306 8.69577e-05 Final line search alpha, max atom move = 1 8.69577e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4277 | 0.4277 | 0.4277 | 0.0 | 84.61 Neigh | 0.015887 | 0.015887 | 0.015887 | 0.0 | 3.14 Comm | 0.026886 | 0.026886 | 0.026886 | 0.0 | 5.32 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.03447 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 555179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555179 -389.34333 -389.34333 90.500968 -40.797032 -1.6537846 313.95372 -389.34333 0 555200 -389.34485 -389.34485 10.648699 -32.917417 8.7836613 56.079854 -389.34485 0 555300 -389.34495 -389.34495 0.449132 0.51755426 1.1147553 -0.2849135 -389.34495 0 555400 -389.34495 -389.34495 0.14804098 -0.39425091 -0.4298018 1.2681757 -389.34495 0 555500 -389.34495 -389.34495 -0.024626335 0.10149344 0.12602078 -0.30139323 -389.34495 0 555600 -389.34495 -389.34495 -0.0070645504 -0.011132749 -0.0067082044 -0.0033526983 -389.34495 0 555700 -389.34495 -389.34495 2.5069177e-05 2.6119143e-05 4.3285035e-05 5.8033537e-06 -389.34495 0 555800 -389.34495 -389.34495 -1.3983656e-07 -1.7622354e-07 -4.5837753e-07 2.1509139e-07 -389.34495 0 555900 -389.34495 -389.34495 1.9904952e-08 1.6525553e-08 2.5389534e-08 1.779977e-08 -389.34495 0 555924 -389.34495 -389.34495 2.0648135e-08 2.4228995e-08 1.7585893e-08 2.0129518e-08 -389.34495 0 Loop time of 0.729675 on 1 procs for 745 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 = -389.343330831 -389.344952626 -389.344952626 Force two-norm initial, final = 0.406098 5.53601e-11 Force max component initial, final = 0.377872 2.91699e-11 Final line search alpha, max atom move = 1 2.91699e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60916 | 0.60916 | 0.60916 | 0.0 | 83.48 Neigh | 0.024352 | 0.024352 | 0.024352 | 0.0 | 3.34 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 3.11 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.12 Other | | 0.07233 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 51 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 : 555924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555924 -389.28581 -389.28581 100.97026 -19.025244 0.98415587 320.95188 -389.28581 0 556000 -389.28773 -389.28773 -6.8778464 4.7536302 -19.427781 -5.9593882 -389.28773 0 556100 -389.28774 -389.28774 0.77048331 0.60395017 0.98002872 0.72747104 -389.28774 0 556200 -389.28774 -389.28774 -2.8426323e-05 0.00067091474 -0.0011706277 0.00041443398 -389.28774 0 556300 -389.28774 -389.28774 9.4453124e-05 8.9684529e-05 0.00012940408 6.4270759e-05 -389.28774 0 556400 -389.28774 -389.28774 -1.9896298e-07 -2.2924999e-07 -1.9060857e-07 -1.7703037e-07 -389.28774 0 556497 -389.28774 -389.28774 9.8621858e-09 9.8793609e-09 3.2647445e-09 1.6442452e-08 -389.28774 0 Loop time of 0.620447 on 1 procs for 573 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 = -389.285808096 -389.287736294 -389.287736294 Force two-norm initial, final = 0.419119 2.40142e-11 Force max component initial, final = 0.38634 1.97889e-11 Final line search alpha, max atom move = 1 1.97889e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53268 | 0.53268 | 0.53268 | 0.0 | 85.85 Neigh | 0.019615 | 0.019615 | 0.019615 | 0.0 | 3.16 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 2.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05089 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 556497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556497 -389.22157 -389.22157 90.498924 -20.614838 -17.668836 309.78045 -389.22157 0 556500 -389.22206 -389.22206 403.03442 289.00317 274.3338 645.76629 -389.22206 0 556600 -389.22358 -389.22358 -0.47562363 0.66069827 -1.1338817 -0.95368751 -389.22358 0 556700 -389.22358 -389.22358 -0.10559319 -0.0097349006 -0.10470375 -0.20234093 -389.22358 0 556800 -389.22358 -389.22358 -0.027668339 -0.022030255 -0.039257178 -0.021717585 -389.22358 0 556900 -389.22358 -389.22358 0.00010918164 0.00026516071 -0.00026021991 0.00032260411 -389.22358 0 557000 -389.22358 -389.22358 4.057288e-07 -5.6005724e-05 4.5034201e-05 1.218871e-05 -389.22358 0 557100 -389.22358 -389.22358 1.3386981e-07 4.2610735e-08 -9.6990657e-08 4.5598935e-07 -389.22358 0 557200 -389.22358 -389.22358 -5.6982614e-10 -1.566366e-09 1.2921947e-09 -1.4353071e-09 -389.22358 0 557276 -389.22358 -389.22358 -3.4461766e-08 -2.0322041e-08 -2.6875942e-08 -5.6187315e-08 -389.22358 0 Loop time of 1.08996 on 1 procs for 779 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 = -389.221573007 -389.223575828 -389.223575828 Force two-norm initial, final = 0.409591 7.98189e-11 Force max component initial, final = 0.372939 6.76318e-11 Final line search alpha, max atom move = 1 6.76318e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8947 | 0.8947 | 0.8947 | 0.0 | 82.09 Neigh | 0.035313 | 0.035313 | 0.035313 | 0.0 | 3.24 Comm | 0.050551 | 0.050551 | 0.050551 | 0.0 | 4.64 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.013026 | 0.013026 | 0.013026 | 0.0 | 1.20 Other | | 0.09619 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557276 -389.15686 -389.15686 113.72739 31.834135 -35.384471 344.73252 -389.15686 0 557300 -389.15888 -389.15888 -54.235949 -77.490454 -62.66176 -22.555633 -389.15888 0 557400 -389.15899 -389.15899 11.533811 6.0124801 10.979249 17.609703 -389.15899 0 557500 -389.15899 -389.15899 0.028302679 0.053886166 0.0180517 0.01297017 -389.15899 0 557600 -389.15899 -389.15899 0.099622383 0.032630975 0.10371333 0.16252285 -389.15899 0 557700 -389.15899 -389.15899 -0.023370289 -0.031717916 -0.014018382 -0.02437457 -389.15899 0 557800 -389.15899 -389.15899 -1.6759012e-07 -1.494747e-05 -6.4974895e-05 7.9419595e-05 -389.15899 0 557900 -389.15899 -389.15899 2.0794936e-07 1.7610828e-07 2.3798661e-07 2.0975319e-07 -389.15899 0 557992 -389.15899 -389.15899 -3.210314e-09 2.0972439e-09 4.9923402e-10 -1.222742e-08 -389.15899 0 Loop time of 0.966141 on 1 procs for 716 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 = -389.156862851 -389.158991473 -389.158991473 Force two-norm initial, final = 0.449693 1.66455e-11 Force max component initial, final = 0.415067 1.47199e-11 Final line search alpha, max atom move = 1 1.47199e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83802 | 0.83802 | 0.83802 | 0.0 | 86.74 Neigh | 0.025442 | 0.025442 | 0.025442 | 0.0 | 2.63 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 2.02 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.0823 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 557992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557992 -389.09896 -389.09896 153.85073 130.10249 -44.711707 376.16142 -389.09896 0 558000 -389.10028 -389.10028 34.024883 4.1047205 32.76369 65.206238 -389.10028 0 558100 -389.10086 -389.10086 -0.45746879 -3.2106042 0.83534675 1.0028511 -389.10086 0 558200 -389.10086 -389.10086 0.01280183 0.19907573 0.37420384 -0.53487408 -389.10086 0 558300 -389.10086 -389.10086 6.5991753e-05 -0.00029489787 2.784206e-05 0.00046503107 -389.10086 0 558400 -389.10086 -389.10086 -3.8548894e-06 -0.00029871597 -8.2895247e-05 0.00037004655 -389.10086 0 558500 -389.10086 -389.10086 -8.3008291e-08 -9.35144e-08 -6.6608949e-08 -8.8901523e-08 -389.10086 0 558584 -389.10086 -389.10086 -6.7193897e-10 -1.1838546e-09 -2.1057317e-10 -6.213891e-10 -389.10086 0 Loop time of 0.993653 on 1 procs for 592 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 = -389.098957635 -389.100860907 -389.100860907 Force two-norm initial, final = 0.502971 1.90938e-12 Force max component initial, final = 0.452986 1.42577e-12 Final line search alpha, max atom move = 1 1.42577e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77628 | 0.77628 | 0.77628 | 0.0 | 78.12 Neigh | 0.063898 | 0.063898 | 0.063898 | 0.0 | 6.43 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 1.67 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.1361 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 558584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558584 -389.05073 -389.05073 146.56119 134.74583 -43.917412 348.85514 -389.05073 0 558600 -389.05181 -389.05181 9.5287754 10.38912 7.4995875 10.697619 -389.05181 0 558700 -389.05198 -389.05198 -5.4817541 -4.9233207 -2.4913473 -9.0305944 -389.05198 0 558800 -389.05199 -389.05199 -1.0936519 -2.5862504 -4.0799613 3.3852559 -389.05199 0 558900 -389.052 -389.052 -0.37592456 -0.52239894 -1.4269018 0.82152703 -389.052 0 559000 -389.052 -389.052 0.057875382 0.082452739 0.22232914 -0.13115574 -389.052 0 559100 -389.052 -389.052 -3.655338e-05 -5.365988e-05 -5.6925507e-05 9.2524671e-07 -389.052 0 559154 -389.052 -389.052 3.6632675e-05 5.5813539e-05 3.5755433e-05 1.8329054e-05 -389.052 0 Loop time of 0.744068 on 1 procs for 570 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 = -389.050733072 -389.052000023 -389.052000023 Force two-norm initial, final = 0.465221 8.29813e-08 Force max component initial, final = 0.420202 6.72338e-08 Final line search alpha, max atom move = 1 6.72338e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61926 | 0.61926 | 0.61926 | 0.0 | 83.23 Neigh | 0.048959 | 0.048959 | 0.048959 | 0.0 | 6.58 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 2.50 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.05641 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 559154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559154 -389.01418 -389.01418 118.07584 79.107403 -23.722016 298.84213 -389.01418 0 559200 -389.01485 -389.01485 -0.64311904 -3.6196664 -1.1861851 2.8764944 -389.01485 0 559300 -389.01488 -389.01488 -0.21933426 -0.012255113 -0.014417977 -0.63132969 -389.01488 0 559400 -389.01488 -389.01488 -0.36266041 -0.31751682 -0.25345578 -0.51700864 -389.01488 0 559500 -389.01488 -389.01488 -0.22275559 -0.39187134 0.030587619 -0.30698306 -389.01488 0 559600 -389.01488 -389.01488 -0.0015752807 0.33491541 -0.10415098 -0.23549028 -389.01488 0 559700 -389.01488 -389.01488 0.0017841981 0.0014623635 0.00068351334 0.0032067175 -389.01488 0 559800 -389.01488 -389.01488 2.7402875e-05 6.4652805e-05 -7.2875001e-05 9.043082e-05 -389.01488 0 559900 -389.01488 -389.01488 1.6235575e-07 -1.4958393e-06 -2.105446e-06 4.0883526e-06 -389.01488 0 560000 -389.01488 -389.01488 -3.5440448e-10 6.5255261e-09 2.4710161e-10 -7.8358412e-09 -389.01488 0 560039 -389.01488 -389.01488 2.3217461e-10 1.1157617e-09 -1.3850263e-10 -2.8073522e-10 -389.01488 0 Loop time of 0.817784 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014184208 -389.014884158 -389.014884158 Force two-norm initial, final = 0.379134 3.48686e-12 Force max component initial, final = 0.360044 1.34442e-12 Final line search alpha, max atom move = 1 1.34442e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68365 | 0.68365 | 0.68365 | 0.0 | 83.60 Neigh | 0.017998 | 0.017998 | 0.017998 | 0.0 | 2.20 Comm | 0.026821 | 0.026821 | 0.026821 | 0.0 | 3.28 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.13 Other | | 0.08804 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 560039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560039 -388.99081 -388.99081 98.592207 33.184407 -2.509626 265.10184 -388.99081 0 560100 -388.99119 -388.99119 -6.3138108 -14.213823 -4.2562864 -0.47132248 -388.99119 0 560200 -388.99121 -388.99121 -0.0070341088 0.096381856 -0.028311574 -0.089172608 -388.99121 0 560300 -388.99121 -388.99121 0.14841934 0.052313962 0.068737155 0.32420689 -388.99121 0 560400 -388.99121 -388.99121 -0.12745091 -0.13208617 -0.12805542 -0.12221113 -388.99121 0 560500 -388.99121 -388.99121 0.0046434647 -0.0034494608 0.039577602 -0.022197747 -388.99121 0 560600 -388.99121 -388.99121 0.01318786 0.019581787 0.0090196141 0.010962178 -388.99121 0 560660 -388.99121 -388.99121 7.5894149e-05 2.5528679e-05 9.2733579e-05 0.00010942019 -388.99121 0 Loop time of 0.780108 on 1 procs for 621 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 = -388.990808723 -388.991213286 -388.991213286 Force two-norm initial, final = 0.324156 7.17719e-07 Force max component initial, final = 0.319453 1.59844e-07 Final line search alpha, max atom move = 1 1.59844e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63273 | 0.63273 | 0.63273 | 0.0 | 81.11 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 4.26 Comm | 0.020058 | 0.020058 | 0.020058 | 0.0 | 2.57 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.09 Other | | 0.09322 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 560660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560660 -388.9793 -388.9793 131.76151 63.085227 18.91612 313.28317 -388.9793 0 560700 -388.97979 -388.97979 4.3914791 -8.4969714 30.41054 -8.7391312 -388.97979 0 560800 -388.97983 -388.97983 -0.10415513 -0.044404409 -0.13314033 -0.13492066 -388.97983 0 560900 -388.97983 -388.97983 -0.12834063 -0.13508727 -0.15285412 -0.097080487 -388.97983 0 561000 -388.97983 -388.97983 -0.026386064 -0.02870976 -0.032033121 -0.01841531 -388.97983 0 561100 -388.97983 -388.97983 0.0005351595 0.00057883134 0.00088404242 0.00014260473 -388.97983 0 561200 -388.97983 -388.97983 3.6817047e-06 7.2308581e-05 -1.8720392e-05 -4.2543075e-05 -388.97983 0 561300 -388.97983 -388.97983 -2.7901037e-07 5.1675397e-06 7.9256802e-07 -6.7971389e-06 -388.97983 0 561400 -388.97983 -388.97983 -1.5375159e-08 -1.1214514e-08 -1.3664628e-08 -2.1246334e-08 -388.97983 0 561493 -388.97983 -388.97983 -9.8036335e-09 -8.4637167e-09 -1.2269116e-08 -8.6780674e-09 -388.97983 0 Loop time of 1.13277 on 1 procs for 833 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 = -388.979300414 -388.979829301 -388.979829301 Force two-norm initial, final = 0.387829 2.71453e-11 Force max component initial, final = 0.377569 1.47915e-11 Final line search alpha, max atom move = 1 1.47915e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9212 | 0.9212 | 0.9212 | 0.0 | 81.32 Neigh | 0.035328 | 0.035328 | 0.035328 | 0.0 | 3.12 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 3.56 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.08 Other | | 0.1348 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561493 -388.97974 -388.97974 152.64665 87.280805 37.384587 333.27455 -388.97974 0 561500 -388.98004 -388.98004 -13.275439 -3.7102349 -9.1826231 -26.933459 -388.98004 0 561600 -388.98034 -388.98034 0.71334614 0.6989583 1.1571256 0.28395454 -388.98034 0 561700 -388.98034 -388.98034 0.35986771 0.85258855 -0.21215312 0.43916772 -388.98034 0 561800 -388.98034 -388.98034 0.010602885 -0.0094747089 0.044284514 -0.0030011514 -388.98034 0 561900 -388.98034 -388.98034 -0.0023394359 -0.0036745244 0.00013934239 -0.0034831255 -388.98034 0 562000 -388.98034 -388.98034 0.00015411054 0.00013604336 0.00016186711 0.00016442115 -388.98034 0 562100 -388.98034 -388.98034 -2.5843779e-06 -2.8055998e-06 -6.7985235e-07 -4.2676815e-06 -388.98034 0 562125 -388.98034 -388.98034 1.7610624e-09 -5.4534586e-08 -5.5446494e-08 1.1526427e-07 -388.98034 0 Loop time of 0.507165 on 1 procs for 632 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 = -388.979740649 -388.980340951 -388.980340951 Force two-norm initial, final = 0.419678 2.06309e-10 Force max component initial, final = 0.40174 1.38928e-10 Final line search alpha, max atom move = 1 1.38928e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41683 | 0.41683 | 0.41683 | 0.0 | 82.19 Neigh | 0.021928 | 0.021928 | 0.021928 | 0.0 | 4.32 Comm | 0.017328 | 0.017328 | 0.017328 | 0.0 | 3.42 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.13 Other | | 0.05028 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562125 -388.9937 -388.9937 148.23834 83.253098 58.726819 302.7351 -388.9937 0 562200 -388.99417 -388.99417 -0.82592088 2.5523432 -7.4677707 2.4376648 -388.99417 0 562300 -388.99418 -388.99418 -2.2041003 -1.3745032 -2.9395525 -2.2982451 -388.99418 0 562400 -388.99418 -388.99418 0.030703247 -0.50259929 0.73741709 -0.14270805 -388.99418 0 562500 -388.99418 -388.99418 -0.023935774 -0.024561175 -0.023512612 -0.023733535 -388.99418 0 562600 -388.99418 -388.99418 -5.9310499e-05 0.00067052445 -0.00010056459 -0.00074789136 -388.99418 0 562700 -388.99418 -388.99418 -3.9016851e-07 -4.2228495e-07 -3.6660085e-07 -3.8161972e-07 -388.99418 0 562779 -388.99418 -388.99418 2.7715151e-08 1.733496e-08 3.2117026e-08 3.3693465e-08 -388.99418 0 Loop time of 0.849854 on 1 procs for 654 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993703097 -388.994182805 -388.994182805 Force two-norm initial, final = 0.386615 6.13338e-11 Force max component initial, final = 0.36501 4.0621e-11 Final line search alpha, max atom move = 1 4.0621e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65755 | 0.65755 | 0.65755 | 0.0 | 77.37 Neigh | 0.037844 | 0.037844 | 0.037844 | 0.0 | 4.45 Comm | 0.034149 | 0.034149 | 0.034149 | 0.0 | 4.02 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.1196 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 562779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562779 -389.01974 -389.01974 63.931159 -43.675362 76.406636 159.0622 -389.01974 0 562800 -389.01989 -389.01989 -0.19306867 -1.5760832 -2.1877948 3.184672 -389.01989 0 562900 -389.01992 -389.01992 0.56037667 -0.13000519 0.051472783 1.7596624 -389.01992 0 563000 -389.01992 -389.01992 0.084709578 0.10008473 -0.051260484 0.20530449 -389.01992 0 563051 -389.01992 -389.01992 -0.060536495 -0.061098324 -0.065989308 -0.054521853 -389.01992 0 Loop time of 0.241806 on 1 procs for 272 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 = -389.019739521 -389.019920191 -389.019920191 Force two-norm initial, final = 0.222715 0.000155164 Force max component initial, final = 0.191825 7.95843e-05 Final line search alpha, max atom move = 1 7.95843e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19752 | 0.19752 | 0.19752 | 0.0 | 81.68 Neigh | 0.01313 | 0.01313 | 0.01313 | 0.0 | 5.43 Comm | 0.0080283 | 0.0080283 | 0.0080283 | 0.0 | 3.32 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.11 Other | | 0.02279 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 563051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563051 -389.05389 -389.05389 -1.2182471 -130.82948 96.144957 31.029778 -389.05389 0 563100 -389.05424 -389.05424 -0.41188955 -0.48716631 -0.43150349 -0.31699885 -389.05424 0 563200 -389.05424 -389.05424 0.055754426 0.064999281 0.029437928 0.072826069 -389.05424 0 563300 -389.05424 -389.05424 0.0035375179 0.015615171 -0.0021716559 -0.0028309618 -389.05424 0 563400 -389.05424 -389.05424 -0.0023595881 -0.0024325256 -0.0029503636 -0.001695875 -389.05424 0 563500 -389.05424 -389.05424 3.9073088e-06 3.0710308e-06 3.8656209e-06 4.7852746e-06 -389.05424 0 563600 -389.05424 -389.05424 8.6296712e-09 9.3862987e-09 7.6263552e-09 8.8763596e-09 -389.05424 0 563644 -389.05424 -389.05424 2.7324014e-08 3.874674e-08 -1.8818327e-09 4.5107134e-08 -389.05424 0 Loop time of 0.893921 on 1 procs for 593 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 = -389.05388559 -389.054237352 -389.054237352 Force two-norm initial, final = 0.211295 7.19561e-11 Force max component initial, final = 0.157791 5.43983e-11 Final line search alpha, max atom move = 1 5.43983e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75442 | 0.75442 | 0.75442 | 0.0 | 84.39 Neigh | 0.022085 | 0.022085 | 0.022085 | 0.0 | 2.47 Comm | 0.043365 | 0.043365 | 0.043365 | 0.0 | 4.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.07337 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 563644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563644 -389.09431 -389.09431 -36.026902 -147.6312 112.07776 -72.527265 -389.09431 0 563700 -389.0951 -389.0951 0.39176504 0.45805688 -0.1510737 0.86831193 -389.0951 0 563800 -389.0951 -389.0951 0.17818485 -0.025155321 -1.0234696 1.5831795 -389.0951 0 563900 -389.0951 -389.0951 0.26806106 -0.29189331 0.60050449 0.49557201 -389.0951 0 564000 -389.0951 -389.0951 -0.002529092 0.011123207 -0.0011743596 -0.017536124 -389.0951 0 564035 -389.0951 -389.0951 -0.00041134329 -0.0083793884 -0.028892165 0.036037524 -389.0951 0 Loop time of 0.606539 on 1 procs for 391 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 = -389.09431149 -389.095100729 -389.095100729 Force two-norm initial, final = 0.259234 6.19009e-05 Force max component initial, final = 0.17805 4.34622e-05 Final line search alpha, max atom move = 1 4.34622e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45509 | 0.45509 | 0.45509 | 0.0 | 75.03 Neigh | 0.03806 | 0.03806 | 0.03806 | 0.0 | 6.27 Comm | 0.010383 | 0.010383 | 0.010383 | 0.0 | 1.71 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.07 Other | | 0.1025 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564035 -389.14031 -389.14031 -72.215996 -136.18143 99.427243 -179.8938 -389.14031 0 564100 -389.1418 -389.1418 -1.300662 -1.7045541 -1.0974305 -1.1000013 -389.1418 0 564200 -389.14181 -389.14181 -3.1786433 -6.2153773 -3.9928295 0.67227678 -389.14181 0 564300 -389.14181 -389.14181 -0.2239216 -0.21620815 -0.22557814 -0.22997851 -389.14181 0 564400 -389.14181 -389.14181 0.0077841662 -0.002088123 0.03510807 -0.009667448 -389.14181 0 564500 -389.14181 -389.14181 -0.005054457 -0.089995541 0.11771587 -0.042883701 -389.14181 0 564600 -389.14181 -389.14181 0.038377167 0.04048541 0.04108258 0.03356351 -389.14181 0 564700 -389.14181 -389.14181 -0.0013693477 -0.00097358768 -0.0036772553 0.00054279986 -389.14181 0 564800 -389.14181 -389.14181 6.0559496e-07 -6.0225944e-06 9.338338e-06 -1.4989587e-06 -389.14181 0 564900 -389.14181 -389.14181 8.7750546e-09 7.4499671e-10 4.9909321e-09 2.0589235e-08 -389.14181 0 564940 -389.14181 -389.14181 -1.1791103e-08 -1.0716456e-08 -1.4619483e-08 -1.0037368e-08 -389.14181 0 Loop time of 1.01096 on 1 procs for 905 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14031012 -389.141811245 -389.141811245 Force two-norm initial, final = 0.322881 2.8312e-11 Force max component initial, final = 0.21694 1.76227e-11 Final line search alpha, max atom move = 1 1.76227e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85364 | 0.85364 | 0.85364 | 0.0 | 84.44 Neigh | 0.029016 | 0.029016 | 0.029016 | 0.0 | 2.87 Comm | 0.039697 | 0.039697 | 0.039697 | 0.0 | 3.93 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.09 Other | | 0.08752 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 564940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564940 -389.19056 -389.19056 -86.728297 -92.736622 65.706788 -233.15506 -389.19056 0 565000 -389.19221 -389.19221 -6.2695502 -1.3352946 -10.462567 -7.0107887 -389.19221 0 565100 -389.19223 -389.19223 -0.33304913 -0.14900489 -0.48672743 -0.36341507 -389.19223 0 565200 -389.19223 -389.19223 -0.26027098 -0.27277869 -0.31595288 -0.19208138 -389.19223 0 565300 -389.19223 -389.19223 -0.064262754 -0.064487183 -0.061358261 -0.066942819 -389.19223 0 565400 -389.19223 -389.19223 0.0044008635 0.0039358477 0.0014257658 0.0078409771 -389.19223 0 565500 -389.19223 -389.19223 0.00057785182 0.00026320806 0.0015833434 -0.000112996 -389.19223 0 565600 -389.19223 -389.19223 6.1219166e-06 5.6643306e-06 6.3623111e-06 6.3391082e-06 -389.19223 0 565700 -389.19223 -389.19223 -2.691403e-07 -9.2777793e-08 -1.0744655e-07 -6.0719656e-07 -389.19223 0 565753 -389.19223 -389.19223 -1.6683889e-09 -2.7774551e-09 -1.500354e-09 -7.2735766e-10 -389.19223 0 Loop time of 1.29072 on 1 procs for 813 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 = -389.190555211 -389.192232605 -389.192232605 Force two-norm initial, final = 0.338155 5.90462e-12 Force max component initial, final = 0.281126 3.34868e-12 Final line search alpha, max atom move = 1 3.34868e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.088 | 1.088 | 1.088 | 0.0 | 84.29 Neigh | 0.060748 | 0.060748 | 0.060748 | 0.0 | 4.71 Comm | 0.037666 | 0.037666 | 0.037666 | 0.0 | 2.92 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.1033 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 40 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 : 565753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565753 -389.24057 -389.24057 -98.331688 -56.402226 33.164236 -271.75708 -389.24057 0 565800 -389.2421 -389.2421 -2.9727106 4.436761 5.1867441 -18.541637 -389.2421 0 565900 -389.24216 -389.24216 5.6548735 0.8528307 2.8836935 13.228096 -389.24216 0 566000 -389.24218 -389.24218 -0.58469818 -4.9614564 -3.552206 6.7595679 -389.24218 0 566100 -389.24218 -389.24218 -0.96687986 -1.0023634 -0.99384049 -0.90443568 -389.24218 0 566200 -389.24218 -389.24218 -0.77801322 -0.636483 -0.89716944 -0.80038723 -389.24218 0 566300 -389.24218 -389.24218 0.0063767579 0.011647713 0.0053177079 0.0021648526 -389.24218 0 566400 -389.24218 -389.24218 4.4137757e-07 -1.1593613e-06 -8.2566212e-06 1.0740115e-05 -389.24218 0 566500 -389.24218 -389.24218 2.052946e-08 -4.2702693e-06 2.8182219e-07 4.0500355e-06 -389.24218 0 566561 -389.24218 -389.24218 5.2394487e-09 2.9509799e-09 6.0951225e-09 6.6722436e-09 -389.24218 0 Loop time of 1.06605 on 1 procs for 808 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 = -389.240568843 -389.24217807 -389.24217807 Force two-norm initial, final = 0.356941 1.51117e-11 Force max component initial, final = 0.327614 8.04501e-12 Final line search alpha, max atom move = 1 8.04501e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7607 | 0.7607 | 0.7607 | 0.0 | 71.36 Neigh | 0.18045 | 0.18045 | 0.18045 | 0.0 | 16.93 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 2.53 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.08 Other | | 0.09696 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 255 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566561 -389.28587 -389.28587 -84.774631 12.897278 17.551671 -284.77284 -389.28587 0 566600 -389.28711 -389.28711 17.665594 23.560204 7.4837831 21.952795 -389.28711 0 566700 -389.28718 -389.28718 -1.2948009 -1.237221 -1.3910213 -1.2561603 -389.28718 0 566800 -389.28718 -389.28718 -0.026208668 -0.011474393 0.092279789 -0.1594314 -389.28718 0 566900 -389.28718 -389.28718 -0.0052867364 -0.0055152945 -0.0054460115 -0.0048989033 -389.28718 0 567000 -389.28718 -389.28718 -1.0717502e-08 1.6047964e-05 7.5198402e-06 -2.3599957e-05 -389.28718 0 567100 -389.28718 -389.28718 1.1607593e-08 1.4127514e-08 9.9286917e-09 1.0766574e-08 -389.28718 0 567132 -389.28718 -389.28718 -1.4037776e-08 -7.8366604e-09 -1.4366205e-08 -1.9910463e-08 -389.28718 0 Loop time of 0.855674 on 1 procs for 571 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 = -389.285873397 -389.287178434 -389.287178434 Force two-norm initial, final = 0.357293 3.15576e-11 Force max component initial, final = 0.343241 2.40042e-11 Final line search alpha, max atom move = 1 2.40042e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68535 | 0.68535 | 0.68535 | 0.0 | 80.10 Neigh | 0.022233 | 0.022233 | 0.022233 | 0.0 | 2.60 Comm | 0.030298 | 0.030298 | 0.030298 | 0.0 | 3.54 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.06 Other | | 0.1171 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567132 -389.32104 -389.32104 -43.302657 100.54424 18.398999 -248.85121 -389.32104 0 567200 -389.32175 -389.32175 1.0948194 -7.6076045 3.3105417 7.5815212 -389.32175 0 567300 -389.32176 -389.32176 0.43108511 0.53128774 -0.35051695 1.1124845 -389.32176 0 567400 -389.32176 -389.32176 0.43925927 0.47035588 0.4801924 0.36722952 -389.32176 0 567500 -389.32176 -389.32176 -0.003341098 0.003336499 -0.0035425108 -0.0098172823 -389.32176 0 567600 -389.32176 -389.32176 3.0585517e-06 -0.00029848859 0.0012398277 -0.00093216341 -389.32176 0 567700 -389.32176 -389.32176 -6.0413815e-06 1.6192812e-05 0.0001055621 -0.00013987905 -389.32176 0 567800 -389.32176 -389.32176 1.3547998e-07 1.4007235e-07 1.6072398e-07 1.056436e-07 -389.32176 0 567852 -389.32176 -389.32176 9.2449218e-09 3.1402471e-08 -6.9843804e-08 6.6176099e-08 -389.32176 0 Loop time of 1.11946 on 1 procs for 720 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 = -389.321040618 -389.321760374 -389.321760374 Force two-norm initial, final = 0.329693 1.64468e-10 Force max component initial, final = 0.299893 8.41552e-11 Final line search alpha, max atom move = 1 8.41552e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92919 | 0.92919 | 0.92919 | 0.0 | 83.00 Neigh | 0.046607 | 0.046607 | 0.046607 | 0.0 | 4.16 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 2.74 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.1121 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 567852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567852 -389.34002 -389.34002 -8.2228987 135.13978 26.270685 -186.07916 -389.34002 0 567900 -389.34025 -389.34025 2.6734778 5.6787522 2.302206 0.039475106 -389.34025 0 568000 -389.34027 -389.34027 -0.25924381 -0.98694826 -2.2023216 2.4115384 -389.34027 0 568100 -389.34027 -389.34027 -0.033831557 -0.097245633 -0.2172516 0.21300256 -389.34027 0 568200 -389.34027 -389.34027 -0.013087547 0.016975173 -0.21928284 0.16304503 -389.34027 0 568300 -389.34027 -389.34027 0.055082836 0.059430482 0.049499922 0.056318104 -389.34027 0 568400 -389.34027 -389.34027 -0.002305333 -0.0018678701 -0.0026769263 -0.0023712026 -389.34027 0 568500 -389.34027 -389.34027 2.8548969e-05 2.482755e-05 2.6574791e-05 3.4244565e-05 -389.34027 0 568526 -389.34027 -389.34027 -4.3954667e-06 -0.00010703253 1.7917249e-05 7.5928883e-05 -389.34027 0 Loop time of 1.04116 on 1 procs for 674 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 = -389.34002331 -389.340269703 -389.340269703 Force two-norm initial, final = 0.27987 1.61217e-07 Force max component initial, final = 0.224224 1.28939e-07 Final line search alpha, max atom move = 1 1.28939e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.908 | 0.908 | 0.908 | 0.0 | 87.21 Neigh | 0.061703 | 0.061703 | 0.061703 | 0.0 | 5.93 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 1.68 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.05311 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 568526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568526 -389.33944 -389.33944 -23.942584 85.115244 5.2674255 -162.21042 -389.33944 0 568600 -389.33959 -389.33959 6.627843 7.4920073 5.3696258 7.0218959 -389.33959 0 568700 -389.3396 -389.3396 0.13288489 -0.10692838 0.19463369 0.31094936 -389.3396 0 568800 -389.3396 -389.3396 0.013232316 0.038691355 0.0023741257 -0.0013685313 -389.3396 0 568900 -389.3396 -389.3396 4.509218e-06 0.00049305735 -0.00010206217 -0.00037746752 -389.3396 0 569000 -389.3396 -389.3396 -7.9607832e-07 -7.6505479e-07 -8.3406825e-07 -7.8911192e-07 -389.3396 0 569100 -389.3396 -389.3396 2.5331824e-08 3.1312045e-08 1.0828816e-08 3.3854612e-08 -389.3396 0 569115 -389.3396 -389.3396 -1.6599822e-09 -6.4545633e-09 -2.1401304e-09 3.6147471e-09 -389.3396 0 Loop time of 0.599925 on 1 procs for 589 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 = -389.339443602 -389.339596401 -389.339596401 Force two-norm initial, final = 0.222186 1.02832e-11 Force max component initial, final = 0.195457 7.77586e-12 Final line search alpha, max atom move = 1 7.77586e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 85.29 Neigh | 0.021875 | 0.021875 | 0.021875 | 0.0 | 3.65 Comm | 0.015362 | 0.015362 | 0.015362 | 0.0 | 2.56 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.05025 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 569115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569115 -389.31822 -389.31822 -19.513124 31.134655 -21.611937 -68.06209 -389.31822 0 569200 -389.31846 -389.31846 -0.33156826 -0.33869106 -0.33925347 -0.31676024 -389.31846 0 569300 -389.31846 -389.31846 -0.00028785287 -0.001020629 0.0011667544 -0.0010096841 -389.31846 0 569400 -389.31846 -389.31846 -0.00042195066 -0.0004459361 -0.00034800359 -0.00047191229 -389.31846 0 569500 -389.31846 -389.31846 3.1327163e-06 2.4152153e-06 1.9896279e-06 4.9933057e-06 -389.31846 0 569600 -389.31846 -389.31846 2.9184213e-08 1.0663404e-07 3.5156842e-08 -5.4238238e-08 -389.31846 0 569700 -389.31846 -389.31846 1.1700236e-09 3.1518235e-09 1.1970734e-09 -8.3882624e-10 -389.31846 0 569733 -389.31846 -389.31846 -2.8972163e-09 -1.6222599e-09 -1.3758475e-09 -5.6935416e-09 -389.31846 0 Loop time of 0.570725 on 1 procs for 618 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 = -389.318219209 -389.318461707 -389.318461707 Force two-norm initial, final = 0.112738 7.42482e-12 Force max component initial, final = 0.0820088 6.8607e-12 Final line search alpha, max atom move = 1 6.8607e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50526 | 0.50526 | 0.50526 | 0.0 | 88.53 Neigh | 0.0055656 | 0.0055656 | 0.0055656 | 0.0 | 0.98 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 2.52 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.09 Other | | 0.04484 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 569733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569733 -389.27548 -389.27548 -2.3864846 -23.128541 -41.524088 57.493175 -389.27548 0 569800 -389.27626 -389.27626 0.880179 -0.66356224 2.3933407 0.91075859 -389.27626 0 569900 -389.27626 -389.27626 0.00029161703 0.00046947375 0.00053131359 -0.00012593623 -389.27626 0 570000 -389.27626 -389.27626 2.3851072e-05 3.6769263e-05 1.6610792e-05 1.817316e-05 -389.27626 0 570100 -389.27626 -389.27626 5.1107022e-08 1.6949065e-08 9.6340248e-08 4.0031752e-08 -389.27626 0 570191 -389.27626 -389.27626 1.9367872e-09 1.0169812e-09 1.3041084e-09 3.489272e-09 -389.27626 0 Loop time of 0.697545 on 1 procs for 458 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 = -389.275479632 -389.276257313 -389.276257313 Force two-norm initial, final = 0.144034 5.13914e-12 Force max component initial, final = 0.0692727 4.2039e-12 Final line search alpha, max atom move = 1 4.2039e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63008 | 0.63008 | 0.63008 | 0.0 | 90.33 Neigh | 0.020852 | 0.020852 | 0.020852 | 0.0 | 2.99 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 1.58 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.03505 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 570191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570191 -389.21298 -389.21298 5.6867097 -82.421266 -54.113526 153.59492 -389.21298 0 570200 -389.21437 -389.21437 -2.6010394 -9.7377873 8.5128359 -6.5781668 -389.21437 0 570300 -389.21444 -389.21444 3.7508941 6.532269 4.5077786 0.21263457 -389.21444 0 570400 -389.21444 -389.21444 1.4563976 1.2794256 2.0428825 1.0468847 -389.21444 0 570500 -389.21444 -389.21444 0.66072991 0.70782782 1.0165743 0.25778766 -389.21444 0 570600 -389.21444 -389.21444 -0.13876545 -0.21666442 -0.12594514 -0.073686789 -389.21444 0 570700 -389.21444 -389.21444 -0.00019531921 -0.00071480056 0.00014757012 -1.8727201e-05 -389.21444 0 570800 -389.21444 -389.21444 -6.4801103e-06 -5.692352e-06 -8.7925933e-06 -4.9553856e-06 -389.21444 0 570900 -389.21444 -389.21444 -6.5226763e-08 -8.7379508e-08 -3.4102794e-08 -7.4197987e-08 -389.21444 0 571000 -389.21444 -389.21444 -6.0771334e-08 -1.1352523e-07 -1.6064171e-08 -5.2724597e-08 -389.21444 0 571100 -389.21444 -389.21444 -2.7998227e-09 -1.0232711e-08 -8.3114925e-09 1.0144735e-08 -389.21444 0 571129 -389.21444 -389.21444 3.170249e-09 9.3183446e-09 -1.2687887e-09 1.4611911e-09 -389.21444 0 Loop time of 1.45881 on 1 procs for 938 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 = -389.212982062 -389.214444428 -389.214444428 Force two-norm initial, final = 0.267407 1.19165e-11 Force max component initial, final = 0.185064 1.12293e-11 Final line search alpha, max atom move = 1 1.12293e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 81.59 Neigh | 0.0088255 | 0.0088255 | 0.0088255 | 0.0 | 0.60 Comm | 0.039663 | 0.039663 | 0.039663 | 0.0 | 2.72 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.219 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 571129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571129 -389.13442 -389.13442 4.5768845 -141.22632 -70.526349 225.48332 -389.13442 0 571200 -389.13656 -389.13656 -12.457639 -10.52344 -10.711698 -16.137779 -389.13656 0 571300 -389.13659 -389.13659 0.085471436 1.468679 0.92242406 -2.1346887 -389.13659 0 571400 -389.13659 -389.13659 0.097652011 0.093800674 0.084238596 0.11491676 -389.13659 0 571500 -389.13659 -389.13659 -0.0027097265 -0.0041267185 0.00083977615 -0.0048422373 -389.13659 0 571600 -389.13659 -389.13659 -9.3312487e-07 -1.0903981e-07 1.7415676e-06 -4.4319025e-06 -389.13659 0 571700 -389.13659 -389.13659 -1.5148492e-08 -1.571884e-08 -1.4033275e-08 -1.5693362e-08 -389.13659 0 571703 -389.13659 -389.13659 9.755208e-09 8.7896716e-09 9.8525294e-09 1.0623423e-08 -389.13659 0 Loop time of 0.926229 on 1 procs for 574 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 = -389.134415665 -389.136588578 -389.136588578 Force two-norm initial, final = 0.37893 2.11586e-11 Force max component initial, final = 0.271683 1.2797e-11 Final line search alpha, max atom move = 1 1.2797e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74221 | 0.74221 | 0.74221 | 0.0 | 80.13 Neigh | 0.096398 | 0.096398 | 0.096398 | 0.0 | 10.41 Comm | 0.016207 | 0.016207 | 0.016207 | 0.0 | 1.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.07071 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 571703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571703 -389.04563 -389.04563 28.181609 -151.86437 -70.251383 306.66058 -389.04563 0 571800 -389.04868 -389.04868 -1.184781 -2.6122154 0.17559641 -1.1177239 -389.04868 0 571900 -389.04868 -389.04868 -1.2181942 -1.4185629 -1.3142691 -0.92175058 -389.04868 0 572000 -389.04868 -389.04868 0.00012663092 -0.0058705228 0.011205356 -0.0049549404 -389.04868 0 572100 -389.04868 -389.04868 -1.0246581e-06 -2.0132423e-05 3.7492942e-05 -2.0434493e-05 -389.04868 0 572200 -389.04868 -389.04868 2.296507e-07 4.105416e-07 1.1749478e-07 1.6091573e-07 -389.04868 0 572242 -389.04868 -389.04868 3.7075001e-11 -2.3238151e-09 3.8588353e-10 2.0491566e-09 -389.04868 0 Loop time of 0.703629 on 1 procs for 539 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045633748 -389.048683574 -389.048683574 Force two-norm initial, final = 0.470942 5.69914e-12 Force max component initial, final = 0.369497 2.80084e-12 Final line search alpha, max atom move = 1 2.80084e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57797 | 0.57797 | 0.57797 | 0.0 | 82.14 Neigh | 0.026871 | 0.026871 | 0.026871 | 0.0 | 3.82 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 3.67 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.016452 | 0.016452 | 0.016452 | 0.0 | 2.34 Other | | 0.05645 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 572242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572242 -389.006 -389.006 113.07008 43.641491 -36.804089 332.37283 -389.006 0 572300 -389.00707 -389.00707 0.57962893 0.61108991 0.41373275 0.71406414 -389.00707 0 572400 -389.00709 -389.00709 -3.0874336 -1.922913 -3.5799702 -3.7594177 -389.00709 0 572500 -389.00709 -389.00709 -3.378774 -2.7725298 -3.2812809 -4.0825113 -389.00709 0 572600 -389.0071 -389.0071 0.61084511 0.79559909 0.74378993 0.2931463 -389.0071 0 572700 -389.0071 -389.0071 -0.15040489 -0.11431773 -0.28278225 -0.054114691 -389.0071 0 572800 -389.0071 -389.0071 -0.0046845517 -0.0023210928 -0.0056165698 -0.0061159926 -389.0071 0 572900 -389.0071 -389.0071 -1.930783e-05 -2.4808461e-05 -1.5053812e-05 -1.8061217e-05 -389.0071 0 573000 -389.0071 -389.0071 1.8252447e-07 1.6486867e-08 2.3815423e-07 2.9293231e-07 -389.0071 0 573100 -389.0071 -389.0071 3.5061312e-08 3.2674404e-08 -2.8808328e-09 7.5390366e-08 -389.0071 0 573136 -389.0071 -389.0071 -1.8441865e-09 1.5734954e-09 -9.097748e-09 1.9916929e-09 -389.0071 0 Loop time of 1.00756 on 1 procs for 894 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 = -389.005998597 -389.007097073 -389.007097073 Force two-norm initial, final = 0.417751 1.26435e-11 Force max component initial, final = 0.400505 1.0966e-11 Final line search alpha, max atom move = 1 1.0966e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89507 | 0.89507 | 0.89507 | 0.0 | 88.83 Neigh | 0.011092 | 0.011092 | 0.011092 | 0.0 | 1.10 Comm | 0.033547 | 0.033547 | 0.033547 | 0.0 | 3.33 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.08 Other | | 0.06688 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 573136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573136 -388.91212 -388.91212 111.57551 -69.013002 -37.523063 441.26258 -388.91212 0 573200 -388.91668 -388.91668 -6.0333618 -6.3806143 -5.8799542 -5.8395169 -388.91668 0 573300 -388.91671 -388.91671 0.28297668 0.036634792 1.554247 -0.74195179 -388.91671 0 573400 -388.91672 -388.91672 -0.17677639 0.96191333 0.3187832 -1.8110257 -388.91672 0 573500 -388.91672 -388.91672 -0.00034868495 -0.005888371 -0.0013216905 0.0061640067 -388.91672 0 573529 -388.91672 -388.91672 -0.055008345 -0.074101571 -0.053239275 -0.03768419 -388.91672 0 Loop time of 0.629578 on 1 procs for 393 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 = -388.912123683 -388.916719295 -388.916719295 Force two-norm initial, final = 0.59083 0.000123932 Force max component initial, final = 0.53181 8.9346e-05 Final line search alpha, max atom move = 1 8.9346e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49174 | 0.49174 | 0.49174 | 0.0 | 78.11 Neigh | 0.086925 | 0.086925 | 0.086925 | 0.0 | 13.81 Comm | 0.010812 | 0.010812 | 0.010812 | 0.0 | 1.72 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.06 Other | | 0.03966 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 573529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573529 -388.83189 -388.83189 206.83586 90.192554 -1.0399745 531.35501 -388.83189 0 573600 -388.83732 -388.83732 10.335253 1.9875821 19.408753 9.6094243 -388.83732 0 573700 -388.83737 -388.83737 1.0800562 0.66619284 1.5289773 1.0449984 -388.83737 0 573800 -388.83738 -388.83738 0.016542259 0.034717394 0.0061552618 0.0087541207 -388.83738 0 573900 -388.83738 -388.83738 -0.13073029 -0.13111127 -0.14128439 -0.11979521 -388.83738 0 574000 -388.83738 -388.83738 -1.0888988e-05 1.4841775e-05 3.5215189e-05 -8.2723927e-05 -388.83738 0 574100 -388.83738 -388.83738 -4.2040867e-06 2.8280828e-06 1.4156037e-05 -2.9596379e-05 -388.83738 0 574200 -388.83738 -388.83738 9.3681374e-08 7.5265086e-08 6.8223048e-08 1.3755599e-07 -388.83738 0 574300 -388.83738 -388.83738 2.934971e-08 5.1235236e-08 1.2838477e-08 2.3975417e-08 -388.83738 0 574400 -388.83738 -388.83738 -1.7886008e-09 -2.3060542e-09 -1.1237729e-09 -1.9359753e-09 -388.83738 0 574408 -388.83738 -388.83738 -3.3867279e-09 -2.4017575e-09 -4.4336662e-09 -3.3247599e-09 -388.83738 0 Loop time of 0.967168 on 1 procs for 879 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 = -388.831887629 -388.837375542 -388.837375542 Force two-norm initial, final = 0.692073 7.37468e-12 Force max component initial, final = 0.640563 5.34825e-12 Final line search alpha, max atom move = 1 5.34825e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7945 | 0.7945 | 0.7945 | 0.0 | 82.15 Neigh | 0.027135 | 0.027135 | 0.027135 | 0.0 | 2.81 Comm | 0.049436 | 0.049436 | 0.049436 | 0.0 | 5.11 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.10 Other | | 0.09493 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574408 -388.76929 -388.76929 251.88799 239.55486 -4.6342593 520.74338 -388.76929 0 574500 -388.77441 -388.77441 6.5939942 6.6712823 -1.0072958 14.117996 -388.77441 0 574600 -388.77444 -388.77444 0.061872453 -0.026944639 0.23095457 -0.018392569 -388.77444 0 574700 -388.77444 -388.77444 0.031793999 0.13821994 -0.13346391 0.090625976 -388.77444 0 574800 -388.77444 -388.77444 0.077962209 0.1125797 0.073782307 0.047524621 -388.77444 0 574900 -388.77444 -388.77444 0.073516061 0.24614327 0.12138624 -0.14698133 -388.77444 0 575000 -388.77444 -388.77444 0.083814707 0.052176184 0.11164637 0.087621573 -388.77444 0 575048 -388.77444 -388.77444 0.048972949 0.073537105 0.023802599 0.049579144 -388.77444 0 Loop time of 0.557953 on 1 procs for 640 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 = -388.769291171 -388.774444541 -388.774444541 Force two-norm initial, final = 0.722513 0.00014055 Force max component initial, final = 0.628082 8.87348e-05 Final line search alpha, max atom move = 1 8.87348e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44396 | 0.44396 | 0.44396 | 0.0 | 79.57 Neigh | 0.039564 | 0.039564 | 0.039564 | 0.0 | 7.09 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 3.41 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.11 Other | | 0.05463 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 575048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575048 -388.72282 -388.72282 217.11227 254.99588 -34.062468 430.40339 -388.72282 0 575100 -388.72654 -388.72654 -4.6336794 -8.2617101 -6.0422623 0.40293434 -388.72654 0 575200 -388.7267 -388.7267 -0.86988969 -4.9436995 -3.5924476 5.926478 -388.7267 0 575300 -388.72672 -388.72672 -0.18991513 1.6374914 3.3563345 -5.5635713 -388.72672 0 575400 -388.72673 -388.72673 0.053913465 2.8658941 -2.216683 -0.48747073 -388.72673 0 575500 -388.72673 -388.72673 0.05557851 0.11881876 0.051886218 -0.0039694426 -388.72673 0 575600 -388.72673 -388.72673 0.00098772889 -8.9448021e-05 0.0013208159 0.0017318188 -388.72673 0 575700 -388.72673 -388.72673 0.0021124104 0.0019026463 0.0022371627 0.0021974221 -388.72673 0 575800 -388.72673 -388.72673 2.7731481e-07 -1.919227e-05 2.0221394e-05 -1.9717966e-07 -388.72673 0 575900 -388.72673 -388.72673 1.187513e-08 8.879224e-08 -2.5225169e-08 -2.7941681e-08 -388.72673 0 575994 -388.72673 -388.72673 1.1701226e-08 -1.0377102e-07 6.8353282e-08 7.0521419e-08 -388.72673 0 Loop time of 1.1971 on 1 procs for 946 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 = -388.722824904 -388.726729079 -388.726729079 Force two-norm initial, final = 0.627072 1.76621e-10 Force max component initial, final = 0.519446 1.25292e-10 Final line search alpha, max atom move = 1 1.25292e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87238 | 0.87238 | 0.87238 | 0.0 | 72.87 Neigh | 0.18873 | 0.18873 | 0.18873 | 0.0 | 15.77 Comm | 0.034235 | 0.034235 | 0.034235 | 0.0 | 2.86 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.09 Other | | 0.1005 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 Neighbor list builds = 301 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575994 -388.68825 -388.68825 147.6623 176.05889 -65.808353 332.73636 -388.68825 0 576000 -388.68945 -388.68945 -3.1941771 11.087539 31.172478 -51.842548 -388.68945 0 576100 -388.69085 -388.69085 3.1023439 -1.8523387 1.8579598 9.3014107 -388.69085 0 576200 -388.6909 -388.6909 -0.18192899 -0.063394968 -0.27583171 -0.20656029 -388.6909 0 576300 -388.6909 -388.6909 -0.41912481 -0.28954742 -0.49847418 -0.46935284 -388.6909 0 576400 -388.6909 -388.6909 0.26293839 0.39722189 0.27275121 0.11884206 -388.6909 0 576500 -388.6909 -388.6909 -0.001239036 -0.0048162816 -0.0096956134 0.010794787 -388.6909 0 576513 -388.6909 -388.6909 -0.0014476165 -0.0022485382 -0.0043857011 0.0022913898 -388.6909 0 Loop time of 0.475021 on 1 procs for 519 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 = -388.688252552 -388.690900888 -388.690900888 Force two-norm initial, final = 0.476478 2.19637e-05 Force max component initial, final = 0.401822 5.8457e-06 Final line search alpha, max atom move = 1 5.8457e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36677 | 0.36677 | 0.36677 | 0.0 | 77.21 Neigh | 0.045641 | 0.045641 | 0.045641 | 0.0 | 9.61 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 3.48 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.12 Other | | 0.04539 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 576513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576513 -388.66533 -388.66533 92.540409 108.83277 -64.954465 233.74292 -388.66533 0 576600 -388.66701 -388.66701 2.7874211 1.7047672 4.812783 1.8447129 -388.66701 0 576700 -388.66703 -388.66703 -0.48693107 -0.73594356 -0.056830809 -0.66801885 -388.66703 0 576800 -388.66704 -388.66704 -0.48290103 -1.0130386 0.055545607 -0.49121008 -388.66704 0 576900 -388.66704 -388.66704 0.0010214213 0.0021659371 0.0091969242 -0.0082985974 -388.66704 0 577000 -388.66704 -388.66704 4.1132985e-06 -0.00013314619 5.1185146e-05 9.4300943e-05 -388.66704 0 577092 -388.66704 -388.66704 3.9367847e-06 3.2711985e-06 4.6666227e-06 3.872533e-06 -388.66704 0 Loop time of 0.489155 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.665334368 -388.667035321 -388.667035321 Force two-norm initial, final = 0.331678 9.45168e-09 Force max component initial, final = 0.282427 5.64281e-09 Final line search alpha, max atom move = 1 5.64281e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39184 | 0.39184 | 0.39184 | 0.0 | 80.10 Neigh | 0.032293 | 0.032293 | 0.032293 | 0.0 | 6.60 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 3.40 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.12 Other | | 0.04773 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577092 -388.65749 -388.65749 46.365322 73.790114 -42.222435 107.52829 -388.65749 0 577100 -388.65774 -388.65774 17.716563 -10.957297 42.832245 21.274741 -388.65774 0 577200 -388.65796 -388.65796 -3.8280121 -3.2562716 -1.9294478 -6.298317 -388.65796 0 577300 -388.65796 -388.65796 -0.26990522 -0.25580088 -0.30930158 -0.2446132 -388.65796 0 577400 -388.65796 -388.65796 -0.044886539 0.011141417 0.021907356 -0.16770839 -388.65796 0 577500 -388.65796 -388.65796 0.012320411 0.013505921 -0.077281171 0.10073648 -388.65796 0 577600 -388.65796 -388.65796 0.0008099581 0.0044006628 0.0063334299 -0.0083042184 -388.65796 0 577700 -388.65796 -388.65796 0.00092192696 0.010069598 0.0043499518 -0.011653769 -388.65796 0 577800 -388.65796 -388.65796 1.1849454e-05 -0.00055236382 -7.7295504e-05 0.00066520768 -388.65796 0 577900 -388.65796 -388.65796 2.9668994e-07 -4.1586154e-06 2.8478159e-06 2.2008694e-06 -388.65796 0 578000 -388.65796 -388.65796 -6.5468425e-09 -5.8719039e-09 -5.3983007e-09 -8.3703229e-09 -388.65796 0 578066 -388.65796 -388.65796 -3.1641108e-09 2.3427443e-09 -2.9947571e-09 -8.8403195e-09 -388.65796 0 Loop time of 0.999823 on 1 procs for 974 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 = -388.657492926 -388.657964046 -388.657964046 Force two-norm initial, final = 0.170907 1.42797e-11 Force max component initial, final = 0.129988 1.06864e-11 Final line search alpha, max atom move = 1 1.06864e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81379 | 0.81379 | 0.81379 | 0.0 | 81.39 Neigh | 0.027176 | 0.027176 | 0.027176 | 0.0 | 2.72 Comm | 0.040867 | 0.040867 | 0.040867 | 0.0 | 4.09 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.10 Other | | 0.1168 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 578066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578066 -388.66345 -388.66345 -12.572356 13.281752 -17.427536 -33.571283 -388.66345 0 578100 -388.66347 -388.66347 -0.031707763 -0.13275684 -0.50447569 0.54210925 -388.66347 0 578200 -388.66347 -388.66347 0.0044817677 -0.092378983 0.053147583 0.052676703 -388.66347 0 578300 -388.66347 -388.66347 0.0066909748 0.024701984 -0.023855616 0.019226555 -388.66347 0 578400 -388.66347 -388.66347 -0.029319723 -0.023024693 -0.046334133 -0.018600342 -388.66347 0 578500 -388.66347 -388.66347 4.2241836e-05 -0.00015590579 0.00025227281 3.0358487e-05 -388.66347 0 578586 -388.66347 -388.66347 -3.9056583e-06 3.1202677e-06 -2.3231229e-05 8.3939865e-06 -388.66347 0 Loop time of 0.683898 on 1 procs for 520 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 = -388.663451793 -388.663474734 -388.663474734 Force two-norm initial, final = 0.0489954 3.0223e-08 Force max component initial, final = 0.0405944 2.80899e-08 Final line search alpha, max atom move = 1 2.80899e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58343 | 0.58343 | 0.58343 | 0.0 | 85.31 Neigh | 0.0089128 | 0.0089128 | 0.0089128 | 0.0 | 1.30 Comm | 0.027399 | 0.027399 | 0.027399 | 0.0 | 4.01 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.08 Other | | 0.0635 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578586 -388.68201 -388.68201 -59.636049 -54.552721 9.1704221 -133.52585 -388.68201 0 578600 -388.68238 -388.68238 19.046565 29.863252 -26.853236 54.129679 -388.68238 0 578700 -388.68262 -388.68262 -1.0569401 0.92765176 0.76348706 -4.861959 -388.68262 0 578800 -388.68262 -388.68262 -0.82052112 -0.88475967 -0.75355593 -0.82324775 -388.68262 0 578900 -388.68263 -388.68263 -0.036409624 -0.22518331 -0.024114238 0.14006867 -388.68263 0 579000 -388.68263 -388.68263 -0.0033129611 -0.010529261 -0.0085837112 0.0091740892 -388.68263 0 579100 -388.68263 -388.68263 -0.0017915793 -0.012689589 0.0019697876 0.0053450634 -388.68263 0 579200 -388.68263 -388.68263 -0.0005638236 -0.00049675742 -0.00060935027 -0.0005853631 -388.68263 0 579300 -388.68263 -388.68263 -0.00012640475 -0.00012728494 -0.00011122048 -0.00014070883 -388.68263 0 579363 -388.68263 -388.68263 -5.0585849e-08 -6.3671777e-06 2.6587108e-06 3.5567093e-06 -388.68263 0 Loop time of 0.792271 on 1 procs for 777 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682007262 -388.682625236 -388.682625236 Force two-norm initial, final = 0.182356 9.4455e-09 Force max component initial, final = 0.16145 7.69717e-09 Final line search alpha, max atom move = 1 7.69717e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64512 | 0.64512 | 0.64512 | 0.0 | 81.43 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 3.15 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 4.85 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.08274 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 Neighbor list builds = 57 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 : 579363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579363 -388.71125 -388.71125 -89.199244 -111.77583 35.175526 -190.99743 -388.71125 0 579400 -388.71235 -388.71235 -27.192671 -45.513503 -17.648364 -18.416147 -388.71235 0 579500 -388.71245 -388.71245 0.93081532 0.83448071 3.1932887 -1.2353234 -388.71245 0 579600 -388.71245 -388.71245 -1.3274722 -1.0022185 -1.4016169 -1.5785814 -388.71245 0 579700 -388.71245 -388.71245 -0.031951582 -0.015960145 -0.041078258 -0.038816343 -388.71245 0 579800 -388.71245 -388.71245 -0.001923819 -0.0012152964 -0.0020250969 -0.0025310637 -388.71245 0 579854 -388.71245 -388.71245 -0.00048427747 -0.0008989247 -0.00079362818 0.00023972046 -388.71245 0 Loop time of 0.692836 on 1 procs for 491 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 = -388.711250877 -388.712452419 -388.712452419 Force two-norm initial, final = 0.284356 1.50083e-06 Force max component initial, final = 0.230883 1.08645e-06 Final line search alpha, max atom move = 1 1.08645e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56231 | 0.56231 | 0.56231 | 0.0 | 81.16 Neigh | 0.024415 | 0.024415 | 0.024415 | 0.0 | 3.52 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 2.14 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.0906 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579854 -388.74646 -388.74646 -130.29604 -177.49362 42.561333 -255.95583 -388.74646 0 579900 -388.74817 -388.74817 15.058573 -8.174903 15.004032 38.34659 -388.74817 0 580000 -388.7483 -388.7483 2.0650075 1.7466449 10.710291 -6.261913 -388.7483 0 580100 -388.74831 -388.74831 -2.1880297 -4.7712499 -3.3378601 1.5450208 -388.74831 0 580200 -388.74832 -388.74832 2.2702252 2.392525 2.3503487 2.0678017 -388.74832 0 580300 -388.74832 -388.74832 -0.02468161 -0.14829806 0.19569456 -0.12144133 -388.74832 0 580400 -388.74832 -388.74832 0.20625946 0.1806845 0.2227984 0.21529549 -388.74832 0 580500 -388.74832 -388.74832 0.10599599 0.087292923 0.13436388 0.096331183 -388.74832 0 580600 -388.74832 -388.74832 -0.0081105916 -0.0080507665 -0.0083469585 -0.0079340499 -388.74832 0 580700 -388.74832 -388.74832 -5.8040809e-05 0.00029775213 -0.00034136975 -0.0001305048 -388.74832 0 580800 -388.74832 -388.74832 -1.3668774e-08 6.4347214e-07 -7.7197926e-07 8.7500796e-08 -388.74832 0 580900 -388.74832 -388.74832 5.9714418e-09 4.4956714e-09 8.4475827e-09 4.9710715e-09 -388.74832 0 580969 -388.74832 -388.74832 -8.0804724e-09 -6.8257597e-09 -7.2371802e-09 -1.0178477e-08 -388.74832 0 Loop time of 1.27473 on 1 procs for 1115 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 = -388.746455143 -388.748317681 -388.748317681 Force two-norm initial, final = 0.395938 1.73128e-11 Force max component initial, final = 0.309321 1.23008e-11 Final line search alpha, max atom move = 1 1.23008e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 78.50 Neigh | 0.11088 | 0.11088 | 0.11088 | 0.0 | 8.70 Comm | 0.038069 | 0.038069 | 0.038069 | 0.0 | 2.99 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.10 Other | | 0.1236 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 252 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 : 580969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580969 -388.78874 -388.78874 -200.75543 -230.51385 15.056531 -386.80897 -388.78874 0 581000 -388.79182 -388.79182 -2.6730307 -3.5951516 -11.896968 7.473027 -388.79182 0 581100 -388.79206 -388.79206 2.434306 -0.23479918 4.7135598 2.8241575 -388.79206 0 581200 -388.79206 -388.79206 0.94499638 -0.082926037 2.0305483 0.88736686 -388.79206 0 581300 -388.79206 -388.79206 0.16165695 -0.073593839 0.38417838 0.1743863 -388.79206 0 581400 -388.79206 -388.79206 0.0018124176 0.0014630127 0.0018392505 0.0021349896 -388.79206 0 581500 -388.79206 -388.79206 1.7230863e-05 1.9037953e-05 1.4454814e-05 1.8199821e-05 -388.79206 0 581600 -388.79206 -388.79206 7.0576343e-07 8.7438887e-07 8.0780751e-07 4.350939e-07 -388.79206 0 581660 -388.79206 -388.79206 3.8543314e-08 3.0204737e-08 4.1674978e-08 4.3750227e-08 -388.79206 0 Loop time of 1.13118 on 1 procs for 691 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 = -388.788741143 -388.792064746 -388.792064746 Force two-norm initial, final = 0.562513 8.44458e-11 Force max component initial, final = 0.467295 5.28543e-11 Final line search alpha, max atom move = 1 5.28543e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91067 | 0.91067 | 0.91067 | 0.0 | 80.51 Neigh | 0.082679 | 0.082679 | 0.082679 | 0.0 | 7.31 Comm | 0.031196 | 0.031196 | 0.031196 | 0.0 | 2.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.015872 | 0.015872 | 0.015872 | 0.0 | 1.40 Other | | 0.09063 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 45 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 : 581660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581660 -388.84517 -388.84517 -272.60958 -238.25912 -20.466936 -559.10269 -388.84517 0 581700 -388.85033 -388.85033 -36.928413 30.32903 -45.279437 -95.834832 -388.85033 0 581800 -388.8509 -388.8509 -0.77554256 4.5587342 -2.2745427 -4.6108191 -388.8509 0 581900 -388.85091 -388.85091 0.93847061 -0.12355508 0.35431081 2.5846561 -388.85091 0 582000 -388.85091 -388.85091 0.18411884 0.27942416 0.51740676 -0.24447439 -388.85091 0 582100 -388.85091 -388.85091 -0.0012727354 -0.011730184 0.013236643 -0.0053246653 -388.85091 0 582200 -388.85091 -388.85091 -2.1263706e-05 -2.581817e-05 -1.5657101e-05 -2.2315849e-05 -388.85091 0 582300 -388.85091 -388.85091 -9.0091861e-09 -1.5812413e-08 -1.5502847e-08 4.2877018e-09 -388.85091 0 582400 -388.85091 -388.85091 -2.440993e-09 -8.6400006e-09 3.806715e-09 -2.4896935e-09 -388.85091 0 582426 -388.85091 -388.85091 5.9977603e-09 -8.7417015e-10 1.177529e-08 7.0921616e-09 -388.85091 0 Loop time of 1.16447 on 1 procs for 766 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 = -388.845169595 -388.850910519 -388.850910519 Force two-norm initial, final = 0.756624 1.73137e-11 Force max component initial, final = 0.675095 1.42054e-11 Final line search alpha, max atom move = 1 1.42054e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88424 | 0.88424 | 0.88424 | 0.0 | 75.93 Neigh | 0.16223 | 0.16223 | 0.16223 | 0.0 | 13.93 Comm | 0.027698 | 0.027698 | 0.027698 | 0.0 | 2.38 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.07 Other | | 0.08938 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 582426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582426 -388.92188 -388.92188 -281.60035 -144.05114 -33.876828 -666.87307 -388.92188 0 582500 -388.92891 -388.92891 35.849975 71.650558 22.273246 13.626122 -388.92891 0 582600 -388.9291 -388.9291 0.41609892 0.4990019 0.1659236 0.58337126 -388.9291 0 582700 -388.9291 -388.9291 -0.070032466 -0.12715003 -0.026675878 -0.056271485 -388.9291 0 582800 -388.9291 -388.9291 0.034526489 0.031234933 -0.018516732 0.090861267 -388.9291 0 582900 -388.9291 -388.9291 0.00034076636 0.0004423674 -0.00015419292 0.0007341246 -388.9291 0 583000 -388.9291 -388.9291 1.5953186e-05 4.9251951e-05 9.2082229e-05 -9.347462e-05 -388.9291 0 583100 -388.9291 -388.9291 -3.601089e-06 -4.0258794e-06 -3.755484e-06 -3.0219036e-06 -388.9291 0 583200 -388.9291 -388.9291 1.8077147e-08 1.2341775e-08 2.339088e-08 1.8498785e-08 -388.9291 0 583210 -388.9291 -388.9291 5.4700964e-09 8.6360221e-09 2.1740505e-09 5.6002166e-09 -388.9291 0 Loop time of 1.2403 on 1 procs for 784 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.921880692 -388.929103808 -388.929103808 Force two-norm initial, final = 0.85242 1.63339e-11 Force max component initial, final = 0.804685 1.0414e-11 Final line search alpha, max atom move = 1 1.0414e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 81.78 Neigh | 0.044429 | 0.044429 | 0.044429 | 0.0 | 3.58 Comm | 0.039547 | 0.039547 | 0.039547 | 0.0 | 3.19 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.141 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15495 Ave neighs/atom = 133.578 Neighbor list builds = 107 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 : 583210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583210 -389.01602 -389.01602 -230.76603 -23.848295 -3.5479081 -664.9019 -389.01602 0 583300 -389.02251 -389.02251 4.2205531 24.287291 16.198066 -27.823698 -389.02251 0 583400 -389.02265 -389.02265 -1.3554672 -8.2914948 -7.5383124 11.763406 -389.02265 0 583500 -389.02267 -389.02267 4.3213025 2.5797237 2.943149 7.4410348 -389.02267 0 583600 -389.02268 -389.02268 0.38588549 0.55706286 0.39002552 0.2105681 -389.02268 0 583700 -389.02268 -389.02268 0.0087674009 0.025732758 -0.016747908 0.017317353 -389.02268 0 583800 -389.02268 -389.02268 0.00076020626 -0.00016121729 0.0013965724 0.0010452637 -389.02268 0 583884 -389.02268 -389.02268 0.00017628601 -0.0013692888 0.0013479488 0.00055019809 -389.02268 0 Loop time of 1.54059 on 1 procs for 674 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 = -389.016018687 -389.022678781 -389.022678781 Force two-norm initial, final = 0.835276 2.42909e-06 Force max component initial, final = 0.8018 1.6502e-06 Final line search alpha, max atom move = 1 1.6502e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 67.81 Neigh | 0.36174 | 0.36174 | 0.36174 | 0.0 | 23.48 Comm | 0.042398 | 0.042398 | 0.042398 | 0.0 | 2.75 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.015498 | 0.015498 | 0.015498 | 0.0 | 1.01 Other | | 0.07623 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 365 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583884 -389.11641 -389.11641 -173.1096 52.891832 24.892099 -597.11273 -389.11641 0 583900 -389.12102 -389.12102 22.00186 23.814338 18.086502 24.104742 -389.12102 0 584000 -389.12159 -389.12159 -11.450873 -11.692672 -16.719058 -5.9408896 -389.12159 0 584100 -389.1216 -389.1216 2.0668783 1.4343238 2.4197462 2.3465648 -389.1216 0 584200 -389.1216 -389.1216 -0.038057509 0.13255638 -0.27563084 0.028901934 -389.1216 0 584300 -389.1216 -389.1216 0.0018200919 0.022844309 -0.021058393 0.0036743598 -389.1216 0 584400 -389.1216 -389.1216 4.2733304e-05 1.9100966e-05 5.2578221e-05 5.6520724e-05 -389.1216 0 584500 -389.1216 -389.1216 4.6974532e-07 6.0248157e-07 -3.3828639e-07 1.1450408e-06 -389.1216 0 584600 -389.1216 -389.1216 2.1172402e-08 1.6608897e-08 8.2373801e-09 3.8670928e-08 -389.1216 0 584605 -389.1216 -389.1216 -2.1687627e-08 -2.2613598e-08 -2.0422449e-08 -2.2026833e-08 -389.1216 0 Loop time of 0.72595 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 = energy tolerance Energy initial, next-to-last, final = -389.116409224 -389.121604746 -389.121604746 Force two-norm initial, final = 0.756636 4.54396e-11 Force max component initial, final = 0.71974 2.72428e-11 Final line search alpha, max atom move = 1 2.72428e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58682 | 0.58682 | 0.58682 | 0.0 | 80.83 Neigh | 0.037393 | 0.037393 | 0.037393 | 0.0 | 5.15 Comm | 0.024097 | 0.024097 | 0.024097 | 0.0 | 3.32 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.12 Other | | 0.07656 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 73 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 : 584605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584605 -389.21178 -389.21178 -160.46352 50.643302 12.756128 -544.79 -389.21178 0 584700 -389.21594 -389.21594 -0.091053488 -0.5632981 0.16471422 0.12542341 -389.21594 0 584800 -389.21596 -389.21596 -1.0686679 -1.146311 -0.89258541 -1.1671072 -389.21596 0 584900 -389.21596 -389.21596 0.0049628324 0.0054779917 0.0047684338 0.0046420716 -389.21596 0 585000 -389.21596 -389.21596 2.5248105e-08 2.6047112e-06 -2.932772e-06 4.0380514e-07 -389.21596 0 585100 -389.21596 -389.21596 1.5144459e-08 4.4298386e-08 3.723991e-08 -3.610492e-08 -389.21596 0 585200 -389.21596 -389.21596 4.5840255e-09 1.3390516e-10 4.5495666e-09 9.0686048e-09 -389.21596 0 585280 -389.21596 -389.21596 -2.6223861e-09 -7.3746182e-09 -1.2030183e-10 -3.7223812e-10 -389.21596 0 Loop time of 0.920406 on 1 procs for 675 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211780305 -389.215957892 -389.215957892 Force two-norm initial, final = 0.689831 9.05369e-12 Force max component initial, final = 0.656493 8.88214e-12 Final line search alpha, max atom move = 1 8.88214e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.781 | 0.781 | 0.781 | 0.0 | 84.85 Neigh | 0.038491 | 0.038491 | 0.038491 | 0.0 | 4.18 Comm | 0.021955 | 0.021955 | 0.021955 | 0.0 | 2.39 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.07802 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585280 -389.29552 -389.29552 -188.20975 -4.9822808 -26.046581 -533.60039 -389.29552 0 585300 -389.29886 -389.29886 156.00807 184.82912 245.24539 37.949706 -389.29886 0 585400 -389.29924 -389.29924 -8.1284503 -12.005471 -15.79046 3.4105805 -389.29924 0 585500 -389.29928 -389.29928 -3.2145653 -5.8696361 -7.7827559 4.0086961 -389.29928 0 585600 -389.29929 -389.29929 -2.2664678 -2.8788437 -3.1487988 -0.77176075 -389.29929 0 585700 -389.29929 -389.29929 0.0017912364 0.0064677102 0.0055958711 -0.006689872 -389.29929 0 585800 -389.29929 -389.29929 0.00077458119 0.0016447179 0.00098028837 -0.00030126275 -389.29929 0 585900 -389.29929 -389.29929 0.00011105488 0.00086843842 0.00018834804 -0.00072362183 -389.29929 0 586000 -389.29929 -389.29929 4.415115e-07 7.6034556e-07 1.556692e-07 4.0851974e-07 -389.29929 0 586042 -389.29929 -389.29929 1.9677442e-08 -9.202543e-09 -3.6978965e-07 4.3802452e-07 -389.29929 0 Loop time of 1.25711 on 1 procs for 762 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 = -389.295515603 -389.299291666 -389.299291666 Force two-norm initial, final = 0.669866 5.92514e-09 Force max component initial, final = 0.642862 1.50106e-09 Final line search alpha, max atom move = 1 1.50106e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9107 | 0.9107 | 0.9107 | 0.0 | 72.44 Neigh | 0.20423 | 0.20423 | 0.20423 | 0.0 | 16.25 Comm | 0.06285 | 0.06285 | 0.06285 | 0.0 | 5.00 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.07 Other | | 0.07821 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 274 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586042 -389.36447 -389.36447 -209.75522 -66.104759 -53.969845 -509.19106 -389.36447 0 586100 -389.36747 -389.36747 22.027574 6.374488 58.198427 1.5098077 -389.36747 0 586200 -389.36764 -389.36764 3.3066796 -2.9442052 -3.305608 16.169852 -389.36764 0 586300 -389.36767 -389.36767 1.9301682 -2.0840458 -2.8538148 10.728365 -389.36767 0 586400 -389.36769 -389.36769 -1.9709329 -1.8602713 -1.5360109 -2.5165164 -389.36769 0 586500 -389.36769 -389.36769 -0.13730467 0.017817078 -0.24377009 -0.185961 -389.36769 0 586600 -389.36769 -389.36769 -0.20802334 -0.10590673 -0.47855255 -0.039610739 -389.36769 0 586700 -389.36769 -389.36769 -0.084068132 -0.14506098 0.070216919 -0.17736033 -389.36769 0 586800 -389.36769 -389.36769 0.046931364 -0.021737243 0.084255413 0.078275924 -389.36769 0 586900 -389.36769 -389.36769 -2.8752632e-05 -3.0619426e-05 -4.0356088e-05 -1.5282383e-05 -389.36769 0 587000 -389.36769 -389.36769 -1.3752102e-08 -1.5121602e-08 3.4431962e-08 -6.0566665e-08 -389.36769 0 587065 -389.36769 -389.36769 4.2533281e-09 3.6799884e-09 3.9894369e-09 5.0905589e-09 -389.36769 0 Loop time of 1.44069 on 1 procs for 1023 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 = -389.36446609 -389.36769272 -389.36769272 Force two-norm initial, final = 0.642565 1.41425e-11 Force max component initial, final = 0.613291 6.13302e-12 Final line search alpha, max atom move = 1 6.13302e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94573 | 0.94573 | 0.94573 | 0.0 | 65.64 Neigh | 0.31196 | 0.31196 | 0.31196 | 0.0 | 21.65 Comm | 0.047905 | 0.047905 | 0.047905 | 0.0 | 3.33 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.08 Other | | 0.1337 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 512 Dangerous builds = 436 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587065 -389.4152 -389.4152 -209.96572 -118.68693 -74.583121 -436.62711 -389.4152 0 587100 -389.41728 -389.41728 18.968804 5.1427721 33.720295 18.043345 -389.41728 0 587200 -389.41743 -389.41743 -20.79596 -26.27946 -22.23919 -13.869231 -389.41743 0 587300 -389.41744 -389.41744 2.3159544 3.6583839 2.8219776 0.46750161 -389.41744 0 587400 -389.41745 -389.41745 -0.081482973 -0.47998174 -0.38688242 0.62241524 -389.41745 0 587500 -389.41745 -389.41745 0.24862592 0.16686005 0.32643626 0.25258144 -389.41745 0 587600 -389.41745 -389.41745 0.014740022 0.029797182 0.0099277647 0.0044951187 -389.41745 0 587700 -389.41745 -389.41745 0.0088534396 0.019720532 -0.001055875 0.0078956615 -389.41745 0 587800 -389.41745 -389.41745 -0.0010618299 0.0049644657 -0.0029360628 -0.0052138927 -389.41745 0 587900 -389.41745 -389.41745 -3.6136442e-05 1.0740274e-07 -0.0001077494 -7.6732583e-07 -389.41745 0 588000 -389.41745 -389.41745 7.6084842e-07 4.6111811e-06 -5.2941419e-06 2.9655061e-06 -389.41745 0 588100 -389.41745 -389.41745 1.5167229e-09 1.3350377e-08 -1.6708398e-08 7.9081898e-09 -389.41745 0 588199 -389.41745 -389.41745 5.1962903e-09 5.5471843e-09 7.0244556e-09 3.017231e-09 -389.41745 0 Loop time of 1.54161 on 1 procs for 1134 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 = -389.415199229 -389.41744535 -389.41744535 Force two-norm initial, final = 0.566644 1.14489e-11 Force max component initial, final = 0.525732 8.45469e-12 Final line search alpha, max atom move = 1 8.45469e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 77.21 Neigh | 0.09606 | 0.09606 | 0.09606 | 0.0 | 6.23 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 6.60 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.08 Other | | 0.1519 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 588199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588199 -389.44409 -389.44409 -168.25042 -150.48972 -84.037831 -270.2237 -389.44409 0 588200 -389.44413 -389.44413 31.618924 44.645514 90.688605 -40.477348 -389.44413 0 588300 -389.4449 -389.4449 6.2017974 6.1125909 7.3816415 5.1111599 -389.4449 0 588400 -389.44491 -389.44491 0.46748784 0.80165438 -0.45268583 1.053495 -389.44491 0 588500 -389.44491 -389.44491 -0.034534138 -0.040124311 -0.024346888 -0.039131216 -389.44491 0 588600 -389.44491 -389.44491 2.4793993e-07 7.6206664e-05 -6.8068267e-05 -7.3945772e-06 -389.44491 0 588700 -389.44491 -389.44491 2.3497732e-09 3.9788401e-09 3.1258541e-08 -2.8188061e-08 -389.44491 0 588730 -389.44491 -389.44491 5.0028371e-08 5.1085764e-08 4.4911369e-08 5.4087981e-08 -389.44491 0 Loop time of 0.507148 on 1 procs for 531 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 = -389.444094052 -389.444911229 -389.444911229 Force two-norm initial, final = 0.393031 1.05271e-10 Force max component initial, final = 0.325271 6.5108e-11 Final line search alpha, max atom move = 1 6.5108e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37169 | 0.37169 | 0.37169 | 0.0 | 73.29 Neigh | 0.078078 | 0.078078 | 0.078078 | 0.0 | 15.40 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.12 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.09 Other | | 0.04099 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 588730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588730 -389.44784 -389.44784 -70.741914 -146.45287 -57.900517 -7.8723601 -389.44784 0 588800 -389.44786 -389.44786 -0.0048735997 -0.0026261624 -0.0026220138 -0.0093726229 -389.44786 0 588900 -389.44786 -389.44786 -0.0001975759 -0.00012222282 -0.00014729975 -0.00032320513 -389.44786 0 589000 -389.44786 -389.44786 -1.6424267e-06 1.143271e-07 2.2184404e-06 -7.2600475e-06 -389.44786 0 589100 -389.44786 -389.44786 -4.1614863e-07 -3.7170697e-07 -4.4062603e-07 -4.3611289e-07 -389.44786 0 589102 -389.44786 -389.44786 -2.6315761e-08 -2.0574946e-06 4.4009502e-07 1.5384523e-06 -389.44786 0 Loop time of 0.346792 on 1 procs for 372 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447840883 -389.447860294 -389.447860294 Force two-norm initial, final = 0.190026 3.15823e-09 Force max component initial, final = 0.176246 2.47622e-09 Final line search alpha, max atom move = 1 2.47622e-09 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29283 | 0.29283 | 0.29283 | 0.0 | 84.44 Neigh | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.42 Comm | 0.0087695 | 0.0087695 | 0.0087695 | 0.0 | 2.53 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.10 Other | | 0.0433 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 589102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589102 -389.42733 -389.42733 31.745989 -93.129919 -6.7707569 195.13864 -389.42733 0 589200 -389.4279 -389.4279 0.77532717 0.95743637 0.67004696 0.69849817 -389.4279 0 589300 -389.4279 -389.4279 0.3319121 0.09961017 0.36401901 0.53210713 -389.4279 0 589400 -389.4279 -389.4279 0.57805012 0.93889399 0.49830235 0.29695401 -389.4279 0 589500 -389.4279 -389.4279 0.45203095 0.42313357 0.51757434 0.41538493 -389.4279 0 589600 -389.4279 -389.4279 -0.0072577544 -0.0014322047 -0.01273239 -0.0076086689 -389.4279 0 589700 -389.4279 -389.4279 -3.354464e-06 -4.2287103e-06 -1.1021412e-05 5.1867303e-06 -389.4279 0 589800 -389.4279 -389.4279 -1.2524433e-05 -2.0773779e-05 -4.44971e-06 -1.2349811e-05 -389.4279 0 589900 -389.4279 -389.4279 -8.4689072e-10 -8.9456527e-09 5.6699898e-09 7.3499076e-10 -389.4279 0 589937 -389.4279 -389.4279 1.6738151e-08 2.15541e-08 7.6404358e-09 2.1019919e-08 -389.4279 0 Loop time of 0.644114 on 1 procs for 835 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 = -389.427331609 -389.427900648 -389.427900648 Force two-norm initial, final = 0.271568 3.78612e-11 Force max component initial, final = 0.234815 2.59426e-11 Final line search alpha, max atom move = 1 2.59426e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54595 | 0.54595 | 0.54595 | 0.0 | 84.76 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 2.25 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 3.13 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.13 Other | | 0.06254 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 589937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589937 -389.38869 -389.38869 105.10201 -26.976612 32.244653 310.038 -389.38869 0 590000 -389.39002 -389.39002 4.7906482 9.5665808 3.2198411 1.5855227 -389.39002 0 590100 -389.39004 -389.39004 0.37994665 0.33617068 0.32372878 0.47994051 -389.39004 0 590200 -389.39004 -389.39004 0.011503874 -0.031129301 0.08011473 -0.014473807 -389.39004 0 590300 -389.39004 -389.39004 0.038053883 0.1322105 -0.08667913 0.06863028 -389.39004 0 590400 -389.39004 -389.39004 0.0023762858 0.0035938002 0.0024535503 0.001081507 -389.39004 0 590500 -389.39004 -389.39004 3.2673676e-06 9.2746136e-06 -4.3652944e-06 4.8927835e-06 -389.39004 0 590600 -389.39004 -389.39004 -1.2548994e-06 -1.3692563e-06 -1.2274478e-06 -1.1679941e-06 -389.39004 0 590700 -389.39004 -389.39004 1.5978564e-09 -4.4860418e-10 7.3365633e-12 5.2348368e-09 -389.39004 0 590720 -389.39004 -389.39004 -7.2231805e-10 1.2217208e-09 -3.0877519e-09 -3.0092305e-10 -389.39004 0 Loop time of 0.743533 on 1 procs for 783 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 = -389.388692187 -389.390040064 -389.390040064 Force two-norm initial, final = 0.396889 5.39425e-12 Force max component initial, final = 0.373092 3.7163e-12 Final line search alpha, max atom move = 1 3.7163e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58648 | 0.58648 | 0.58648 | 0.0 | 78.88 Neigh | 0.054454 | 0.054454 | 0.054454 | 0.0 | 7.32 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 2.72 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.08151 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590720 -389.33754 -389.33754 123.89465 0.46172518 39.560668 331.66155 -389.33754 0 590800 -389.33928 -389.33928 -1.9961188 -3.7821651 -1.7182079 -0.48798333 -389.33928 0 590900 -389.33928 -389.33928 -0.214616 -0.98382686 -0.03206435 0.37204322 -389.33928 0 591000 -389.33928 -389.33928 -0.15741117 -0.22357179 0.016509624 -0.26517136 -389.33928 0 591100 -389.33928 -389.33928 -0.011410289 -0.0098420488 -0.012232196 -0.012156621 -389.33928 0 591200 -389.33928 -389.33928 -0.00065545299 -0.00069521655 -0.0005596534 -0.00071148902 -389.33928 0 591300 -389.33928 -389.33928 -7.7952972e-07 -1.9495732e-07 -8.459059e-07 -1.2977259e-06 -389.33928 0 591400 -389.33928 -389.33928 -1.7401348e-09 -8.3076514e-10 -4.1728721e-09 -2.1676702e-10 -389.33928 0 591401 -389.33928 -389.33928 6.6130596e-09 5.425214e-09 8.2119083e-09 6.2020565e-09 -389.33928 0 Loop time of 0.932459 on 1 procs for 681 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 = -389.33753966 -389.33928152 -389.33928152 Force two-norm initial, final = 0.429321 1.59311e-11 Force max component initial, final = 0.399163 9.88499e-12 Final line search alpha, max atom move = 1 9.88499e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78058 | 0.78058 | 0.78058 | 0.0 | 83.71 Neigh | 0.051241 | 0.051241 | 0.051241 | 0.0 | 5.50 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 4.20 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.08 Other | | 0.06061 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591401 -389.27851 -389.27851 101.04107 -26.312362 22.270932 307.16464 -389.27851 0 591500 -389.28024 -389.28024 -0.15673102 -0.5521572 -0.53133208 0.61329621 -389.28024 0 591600 -389.28024 -389.28024 -0.16620933 0.30527349 -0.5414874 -0.26241409 -389.28024 0 591700 -389.28024 -389.28024 0.00053654752 0.0013403564 -0.0068605784 0.0071298645 -389.28024 0 591800 -389.28024 -389.28024 0.00023072379 0.00012913332 0.00029326492 0.00026977315 -389.28024 0 591900 -389.28024 -389.28024 -4.8070813e-09 3.4155938e-08 -1.709175e-08 -3.1485431e-08 -389.28024 0 592000 -389.28024 -389.28024 -1.2887748e-08 -2.4171091e-08 -7.6957967e-09 -6.7963558e-09 -389.28024 0 592016 -389.28024 -389.28024 2.71451e-09 7.7620177e-09 2.4883567e-09 -2.1068444e-09 -389.28024 0 Loop time of 0.510019 on 1 procs for 615 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 = -389.278507806 -389.280244926 -389.280244926 Force two-norm initial, final = 0.402945 1.19247e-11 Force max component initial, final = 0.369733 9.34508e-12 Final line search alpha, max atom move = 1 9.34508e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42497 | 0.42497 | 0.42497 | 0.0 | 83.33 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 3.20 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 3.26 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.05141 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592016 -389.21735 -389.21735 113.91193 9.8203489 7.5436328 324.37182 -389.21735 0 592100 -389.2191 -389.2191 5.4165443 7.4119626 0.76018866 8.0774816 -389.2191 0 592200 -389.21911 -389.21911 1.0547048 2.6718729 0.21999573 0.27224564 -389.21911 0 592300 -389.21911 -389.21911 0.7817814 0.73151423 1.1044112 0.50941875 -389.21911 0 592400 -389.21912 -389.21912 -0.11530699 -0.29121976 -0.0091629943 -0.045538228 -389.21912 0 592500 -389.21912 -389.21912 -0.0059336351 0.051368231 -0.039547274 -0.029621862 -389.21912 0 592600 -389.21912 -389.21912 -3.7094539e-05 -9.1130021e-05 0.00021719421 -0.0002373478 -389.21912 0 592700 -389.21912 -389.21912 -4.7455238e-06 -1.1884682e-06 -6.9582143e-06 -6.0898888e-06 -389.21912 0 592800 -389.21912 -389.21912 -2.436287e-09 -8.876181e-09 1.285154e-08 -1.128422e-08 -389.21912 0 592823 -389.21912 -389.21912 6.6338625e-09 7.7614419e-09 -5.6118894e-09 1.7752035e-08 -389.21912 0 Loop time of 0.870905 on 1 procs for 807 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 = -389.217352531 -389.219115447 -389.219115447 Force two-norm initial, final = 0.418909 3.08374e-11 Force max component initial, final = 0.390491 2.13677e-11 Final line search alpha, max atom move = 1 2.13677e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75137 | 0.75137 | 0.75137 | 0.0 | 86.27 Neigh | 0.023182 | 0.023182 | 0.023182 | 0.0 | 2.66 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 2.64 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.11 Other | | 0.07232 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 592823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592823 -389.16141 -389.16141 157.98984 111.18022 -8.6424278 371.43172 -389.16141 0 592900 -389.16309 -389.16309 -1.2192802 -1.8241575 -0.50255465 -1.3311286 -389.16309 0 593000 -389.16312 -389.16312 -0.044906335 -0.029184 -0.044968305 -0.0605667 -389.16312 0 593100 -389.16312 -389.16312 0.020233101 0.0038479026 0.023325202 0.033526199 -389.16312 0 593200 -389.16312 -389.16312 -2.1248787e-07 4.7616688e-05 4.2550754e-05 -9.0804905e-05 -389.16312 0 593300 -389.16312 -389.16312 1.4248733e-06 1.0400007e-06 1.1908994e-06 2.0437198e-06 -389.16312 0 593400 -389.16312 -389.16312 1.209923e-08 7.9197815e-09 1.300551e-08 1.5372399e-08 -389.16312 0 593407 -389.16312 -389.16312 -2.5290683e-08 -3.3138322e-08 -2.7587129e-08 -1.5146599e-08 -389.16312 0 Loop time of 0.666605 on 1 procs for 584 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 = -389.161406968 -389.163116345 -389.163116345 Force two-norm initial, final = 0.48673 5.65018e-11 Force max component initial, final = 0.44721 3.99031e-11 Final line search alpha, max atom move = 1 3.99031e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55367 | 0.55367 | 0.55367 | 0.0 | 83.06 Neigh | 0.022045 | 0.022045 | 0.022045 | 0.0 | 3.31 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.59 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.10 Other | | 0.07285 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593407 -389.1146 -389.1146 156.84318 129.4705 -16.15185 357.21089 -389.1146 0 593500 -389.11578 -389.11578 -0.10103851 1.918552 -0.90475291 -1.3169147 -389.11578 0 593600 -389.11579 -389.11579 1.217633 1.0047307 0.396801 2.2513673 -389.11579 0 593700 -389.11579 -389.11579 0.01844953 0.26807504 0.073861615 -0.28658807 -389.11579 0 593800 -389.11579 -389.11579 0.0083616653 0.073919572 -0.086307486 0.037472909 -389.11579 0 593900 -389.11579 -389.11579 7.6832198e-05 0.00086390319 0.00082938801 -0.0014627946 -389.11579 0 594000 -389.11579 -389.11579 -8.1164469e-06 -1.5029221e-05 2.6469076e-06 -1.1967027e-05 -389.11579 0 594100 -389.11579 -389.11579 2.2577259e-07 2.3532791e-07 2.5866015e-07 1.8332971e-07 -389.11579 0 594200 -389.11579 -389.11579 7.1910484e-09 1.6004729e-09 1.5039579e-08 4.9330935e-09 -389.11579 0 594300 -389.11579 -389.11579 -2.5008704e-09 -8.7876761e-09 -1.0935489e-09 2.3786138e-09 -389.11579 0 594400 -389.11579 -389.11579 6.9248514e-10 5.9420017e-10 6.4308259e-10 8.4017265e-10 -389.11579 0 594407 -389.11579 -389.11579 1.5873373e-11 -1.541598e-10 -2.3991159e-10 4.4169151e-10 -389.11579 0 Loop time of 0.978911 on 1 procs for 1000 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 = -389.114598638 -389.115786613 -389.115786613 Force two-norm initial, final = 0.468942 9.95819e-13 Force max component initial, final = 0.43018 5.31865e-13 Final line search alpha, max atom move = 1 5.31865e-13 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80107 | 0.80107 | 0.80107 | 0.0 | 81.83 Neigh | 0.033479 | 0.033479 | 0.033479 | 0.0 | 3.42 Comm | 0.050523 | 0.050523 | 0.050523 | 0.0 | 5.16 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.10 Other | | 0.09271 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 594407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594407 -389.07931 -389.07931 139.3044 99.564376 -1.2993576 319.64819 -389.07931 0 594500 -389.08002 -389.08002 -0.5096831 -0.36518242 -0.54606002 -0.61780685 -389.08002 0 594600 -389.08002 -389.08002 -0.45297321 -0.43316691 -0.45436481 -0.4713879 -389.08002 0 594700 -389.08002 -389.08002 -0.045623653 -0.023603668 -0.14508122 0.031813926 -389.08002 0 594800 -389.08002 -389.08002 0.00062141003 -0.0034535915 0.0023569046 0.002960917 -389.08002 0 594900 -389.08002 -389.08002 -4.154622e-05 -2.8129124e-05 -4.089377e-05 -5.5615767e-05 -389.08002 0 595000 -389.08002 -389.08002 8.0054488e-09 -6.2918761e-08 4.8140015e-07 -3.9446504e-07 -389.08002 0 595092 -389.08002 -389.08002 1.7149754e-10 1.4856094e-09 -2.2436544e-09 1.2725377e-09 -389.08002 0 Loop time of 0.540112 on 1 procs for 685 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 = -389.079314485 -389.080022299 -389.080022299 Force two-norm initial, final = 0.408483 8.94334e-12 Force max component initial, final = 0.385029 2.7036e-12 Final line search alpha, max atom move = 1 2.7036e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4462 | 0.4462 | 0.4462 | 0.0 | 82.61 Neigh | 0.023219 | 0.023219 | 0.023219 | 0.0 | 4.30 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 3.26 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.12 Other | | 0.05235 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 595092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595092 -389.05638 -389.05638 140.44835 94.134404 15.538577 311.67206 -389.05638 0 595100 -389.05662 -389.05662 -0.7734711 -19.792358 -7.3451969 24.817142 -389.05662 0 595200 -389.05692 -389.05692 -2.615007 -2.9171081 -2.8944241 -2.0334887 -389.05692 0 595300 -389.05692 -389.05692 0.29353129 0.34471552 0.33526776 0.20061059 -389.05692 0 595400 -389.05692 -389.05692 -0.33997458 -0.33795466 -0.25210671 -0.42986237 -389.05692 0 595500 -389.05692 -389.05692 -0.00026024552 0.00093562402 -0.0056969338 0.0039805732 -389.05692 0 595600 -389.05692 -389.05692 -2.6114821e-06 2.0541482e-05 -2.0871039e-06 -2.6288824e-05 -389.05692 0 595691 -389.05692 -389.05692 -4.7237331e-09 6.4471165e-10 -2.411392e-10 -1.4574772e-08 -389.05692 0 Loop time of 0.809741 on 1 procs for 599 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 = -389.056377807 -389.056916581 -389.056916581 Force two-norm initial, final = 0.395507 4.29933e-11 Force max component initial, final = 0.375495 1.75575e-11 Final line search alpha, max atom move = 1 1.75575e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67694 | 0.67694 | 0.67694 | 0.0 | 83.60 Neigh | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.30 Comm | 0.044631 | 0.044631 | 0.044631 | 0.0 | 5.51 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.06886 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 595691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595691 -389.04386 -389.04386 149.25371 82.271084 26.972768 338.51727 -389.04386 0 595700 -389.04422 -389.04422 161.5831 173.38971 174.51443 136.84517 -389.04422 0 595800 -389.04444 -389.04444 0.35776969 1.2990528 -0.52497834 0.29923457 -389.04444 0 595900 -389.04444 -389.04444 -0.1041193 -0.16847688 0.26190054 -0.40578156 -389.04444 0 596000 -389.04444 -389.04444 -0.01568521 -0.018290952 -0.004875429 -0.023889248 -389.04444 0 596100 -389.04444 -389.04444 8.2749365e-05 0.0008196488 0.00021581388 -0.00078721458 -389.04444 0 596200 -389.04444 -389.04444 1.6629463e-05 5.0225701e-05 -8.6125756e-06 8.2752635e-06 -389.04444 0 596220 -389.04444 -389.04444 3.2982796e-06 3.4065831e-06 4.4727101e-06 2.0155458e-06 -389.04444 0 Loop time of 0.817862 on 1 procs for 529 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 = -389.043857119 -389.044444555 -389.044444555 Force two-norm initial, final = 0.423247 1.00273e-08 Force max component initial, final = 0.407914 5.39149e-09 Final line search alpha, max atom move = 1 5.39149e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63628 | 0.63628 | 0.63628 | 0.0 | 77.80 Neigh | 0.063702 | 0.063702 | 0.063702 | 0.0 | 7.79 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 1.87 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.1019 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 596220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596220 -389.04166 -389.04166 147.10999 55.623558 37.616201 348.09021 -389.04166 0 596300 -389.04225 -389.04225 1.2684162 0.75680257 1.935118 1.113328 -389.04225 0 596400 -389.04226 -389.04226 2.5154616 4.2648388 0.069319733 3.2122262 -389.04226 0 596500 -389.04226 -389.04226 2.0994381 2.0727035 2.07128 2.1543308 -389.04226 0 596600 -389.04227 -389.04227 1.3219862 1.4907533 1.0825515 1.3926539 -389.04227 0 596700 -389.04227 -389.04227 -0.36489869 -0.16965433 -0.67578839 -0.24925333 -389.04227 0 596800 -389.04227 -389.04227 -0.22148312 0.045537898 -0.33577551 -0.37421177 -389.04227 0 596900 -389.04227 -389.04227 0.24871798 0.37058606 0.087799322 0.28776855 -389.04227 0 597000 -389.04227 -389.04227 0.0095808553 0.011318668 0.010406663 0.007017235 -389.04227 0 597100 -389.04227 -389.04227 1.7496981e-05 -0.00021629247 -3.6469887e-05 0.0003052533 -389.04227 0 597200 -389.04227 -389.04227 -9.0541685e-06 -1.1418511e-05 -4.0149483e-06 -1.1729046e-05 -389.04227 0 597300 -389.04227 -389.04227 3.0804505e-09 3.4096888e-08 -1.5833035e-08 -9.0225008e-09 -389.04227 0 597337 -389.04227 -389.04227 -1.0708283e-08 -2.1707086e-08 7.3451219e-09 -1.7762885e-08 -389.04227 0 Loop time of 1.2947 on 1 procs for 1117 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 = -389.041655573 -389.042269297 -389.042269297 Force two-norm initial, final = 0.429273 4.32031e-11 Force max component initial, final = 0.419534 2.61684e-11 Final line search alpha, max atom move = 1 2.61684e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 82.65 Neigh | 0.02613 | 0.02613 | 0.02613 | 0.0 | 2.02 Comm | 0.064369 | 0.064369 | 0.064369 | 0.0 | 4.97 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.03 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.09 Other | | 0.1325 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 597337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597337 -389.0514 -389.0514 137.79277 38.873037 54.14466 320.36061 -389.0514 0 597400 -389.0519 -389.0519 29.87576 13.244291 48.422377 27.960611 -389.0519 0 597500 -389.05192 -389.05192 -0.12111622 -0.056475435 0.047725925 -0.35459916 -389.05192 0 597600 -389.05192 -389.05192 -0.47094389 -0.40331868 -0.5344381 -0.4750749 -389.05192 0 597700 -389.05192 -389.05192 0.09789787 -0.1000059 0.46383329 -0.07013378 -389.05192 0 597782 -389.05192 -389.05192 -0.014962766 -0.012850221 -0.0077539145 -0.024284163 -389.05192 0 Loop time of 0.403111 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051404724 -389.051918938 -389.051918938 Force two-norm initial, final = 0.396068 3.49717e-05 Force max component initial, final = 0.386192 2.92703e-05 Final line search alpha, max atom move = 1 2.92703e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32256 | 0.32256 | 0.32256 | 0.0 | 80.02 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 6.17 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 3.55 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.13 Other | | 0.04079 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597782 -389.07302 -389.07302 74.108014 -53.805423 73.453557 202.67591 -389.07302 0 597800 -389.0732 -389.0732 -7.0276109 -3.8325147 -19.715148 2.4648297 -389.0732 0 597900 -389.07326 -389.07326 0.10440222 0.038893544 0.066928115 0.20738501 -389.07326 0 598000 -389.07326 -389.07326 -0.0029238218 -1.1607012e-06 0.019722878 -0.028493183 -389.07326 0 598055 -389.07326 -389.07326 9.5846814e-05 -0.00031995348 0.00034545114 0.00026204278 -389.07326 0 Loop time of 0.245445 on 1 procs for 273 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 = -389.073020397 -389.073256573 -389.073256573 Force two-norm initial, final = 0.270545 1.12266e-06 Force max component initial, final = 0.244373 4.1655e-07 Final line search alpha, max atom move = 1 4.1655e-07 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19552 | 0.19552 | 0.19552 | 0.0 | 79.66 Neigh | 0.016479 | 0.016479 | 0.016479 | 0.0 | 6.71 Comm | 0.0087409 | 0.0087409 | 0.0087409 | 0.0 | 3.56 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.03 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.11 Other | | 0.02436 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 598055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598055 -389.10268 -389.10268 20.081621 -118.94614 91.988282 87.202716 -389.10268 0 598100 -389.10297 -389.10297 0.34550687 -1.0756673 1.0493784 1.0628095 -389.10297 0 598200 -389.10298 -389.10298 -0.029437212 0.26348458 -0.15852227 -0.19327396 -389.10298 0 598300 -389.10298 -389.10298 -0.1590015 -0.31871805 -0.0034386872 -0.15484775 -389.10298 0 598400 -389.10298 -389.10298 -0.063079073 -0.038163777 -0.089775512 -0.06129793 -389.10298 0 598500 -389.10298 -389.10298 -1.0916691e-05 -0.00017647126 1.9696645e-06 0.00014175153 -389.10298 0 598600 -389.10298 -389.10298 -2.5699327e-07 2.7370122e-07 -8.24687e-08 -9.6221232e-07 -389.10298 0 598640 -389.10298 -389.10298 4.6361034e-06 3.7105767e-06 6.6698569e-06 3.5278768e-06 -389.10298 0 Loop time of 0.675736 on 1 procs for 585 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 = -389.102680735 -389.102976486 -389.102976486 Force two-norm initial, final = 0.219028 1.01559e-08 Force max component initial, final = 0.143431 8.04183e-09 Final line search alpha, max atom move = 1 8.04183e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57362 | 0.57362 | 0.57362 | 0.0 | 84.89 Neigh | 0.0065289 | 0.0065289 | 0.0065289 | 0.0 | 0.97 Comm | 0.030929 | 0.030929 | 0.030929 | 0.0 | 4.58 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.06393 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 598640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598640 -389.1383 -389.1383 -15.278741 -132.29333 101.62149 -15.164384 -389.1383 0 598700 -389.13891 -389.13891 -0.58690869 -1.4833303 1.4672919 -1.7446877 -389.13891 0 598800 -389.13891 -389.13891 0.082233922 0.95689649 0.84044152 -1.5506362 -389.13891 0 598900 -389.13891 -389.13891 -0.080620616 0.12428452 0.067808975 -0.43395534 -389.13891 0 599000 -389.13891 -389.13891 0.00050737228 -0.022536915 0.03264707 -0.0085880375 -389.13891 0 599100 -389.13891 -389.13891 -0.00069466291 -0.00070449074 -0.00072858386 -0.00065091412 -389.13891 0 599193 -389.13891 -389.13891 2.3420512e-08 3.8477966e-07 -9.1052487e-07 5.9600674e-07 -389.13891 0 Loop time of 0.511098 on 1 procs for 553 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 = -389.13830477 -389.138909105 -389.138909105 Force two-norm initial, final = 0.22062 1.56049e-09 Force max component initial, final = 0.159528 1.09768e-09 Final line search alpha, max atom move = 1 1.09768e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44665 | 0.44665 | 0.44665 | 0.0 | 87.39 Neigh | 0.0029573 | 0.0029573 | 0.0029573 | 0.0 | 0.58 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 2.88 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.11 Other | | 0.0461 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 599193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599193 -389.17894 -389.17894 -57.077908 -127.28943 85.061453 -129.00575 -389.17894 0 599200 -389.17988 -389.17988 -3.7248755 -16.111134 9.4397171 -4.5032095 -389.17988 0 599300 -389.1801 -389.1801 1.6778805 1.0833966 0.90299424 3.0472506 -389.1801 0 599400 -389.18011 -389.18011 -0.0042404284 -0.00072574575 -0.013007796 0.0010122562 -389.18011 0 599500 -389.18011 -389.18011 -0.0036484475 0.0031090658 -0.008902552 -0.0051518562 -389.18011 0 599600 -389.18011 -389.18011 1.8979538e-07 2.26669e-06 -1.2007418e-05 1.0310114e-05 -389.18011 0 599700 -389.18011 -389.18011 -4.1411021e-10 2.2580695e-08 -8.2430621e-09 -1.5579964e-08 -389.18011 0 599703 -389.18011 -389.18011 2.3094183e-09 1.9132226e-08 3.8629596e-08 -5.0833567e-08 -389.18011 0 Loop time of 0.422228 on 1 procs for 510 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 = -389.178940779 -389.180105537 -389.180105537 Force two-norm initial, final = 0.266764 9.95592e-11 Force max component initial, final = 0.155554 6.12968e-11 Final line search alpha, max atom move = 1 6.12968e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35001 | 0.35001 | 0.35001 | 0.0 | 82.90 Neigh | 0.013726 | 0.013726 | 0.013726 | 0.0 | 3.25 Comm | 0.01453 | 0.01453 | 0.01453 | 0.0 | 3.44 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.12 Other | | 0.04332 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 599703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599703 -389.22233 -389.22233 -73.963422 -90.9949 50.288523 -181.18389 -389.22233 0 599800 -389.22357 -389.22357 -0.17560241 -1.4685422 2.3483531 -1.4066181 -389.22357 0 599900 -389.22357 -389.22357 -0.010320491 0.0068108642 -0.013722497 -0.024049841 -389.22357 0 600000 -389.22357 -389.22357 3.5513654e-05 0.0019691345 0.00028285153 -0.002145445 -389.22357 0 Loop time of 0.355799 on 1 procs for 297 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 = -389.222334168 -389.223569563 -389.223569563 Force two-norm initial, final = 0.274905 3.78956e-06 Force max component initial, final = 0.218442 2.58685e-06 Final line search alpha, max atom move = 1 2.58685e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30333 | 0.30333 | 0.30333 | 0.0 | 85.25 Neigh | 0.015759 | 0.015759 | 0.015759 | 0.0 | 4.43 Comm | 0.0094078 | 0.0094078 | 0.0094078 | 0.0 | 2.64 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.11 Other | | 0.02689 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 600000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600000 -389.26432 -389.26432 -85.657306 -57.865141 17.521028 -216.62781 -389.26432 0 600100 -389.26544 -389.26544 -0.54444342 -3.0066919 6.7110306 -5.337669 -389.26544 0 600200 -389.26544 -389.26544 -0.084265885 0.27901062 0.14844456 -0.68025283 -389.26544 0 600300 -389.26544 -389.26544 -0.00087372581 -0.013153742 0.011229118 -0.0006965532 -389.26544 0 600388 -389.26544 -389.26544 -1.1205632e-05 8.0462563e-05 -9.2216039e-05 -2.1863419e-05 -389.26544 0 Loop time of 0.410406 on 1 procs for 388 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 = -389.264316279 -389.265442741 -389.265442741 Force two-norm initial, final = 0.28761 1.03662e-06 Force max component initial, final = 0.261134 2.59433e-07 Final line search alpha, max atom move = 1 2.59433e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3301 | 0.3301 | 0.3301 | 0.0 | 80.43 Neigh | 0.031051 | 0.031051 | 0.031051 | 0.0 | 7.57 Comm | 0.012271 | 0.012271 | 0.012271 | 0.0 | 2.99 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.11 Other | | 0.03644 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600388 -389.30083 -389.30083 -61.439619 21.067317 6.5313288 -211.9175 -389.30083 0 600400 -389.30137 -389.30137 0.11354565 -9.8476782 -7.0373014 17.225617 -389.30137 0 600500 -389.30158 -389.30158 -1.0014736 -1.535709 -0.92235211 -0.54635964 -389.30158 0 600600 -389.30158 -389.30158 -0.95940791 -1.422015 -0.89489261 -0.56131614 -389.30158 0 600700 -389.30158 -389.30158 -0.51753808 -0.45278246 -0.90507175 -0.19476004 -389.30158 0 600800 -389.30158 -389.30158 0.0075407631 0.0058461422 0.0090882177 0.0076879294 -389.30158 0 600869 -389.30158 -389.30158 0.00046794398 0.0021823419 -0.00083231164 5.3801712e-05 -389.30158 0 Loop time of 0.627424 on 1 procs for 481 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 = -389.300827486 -389.301576609 -389.301576609 Force two-norm initial, final = 0.265808 3.14335e-06 Force max component initial, final = 0.25541 2.62957e-06 Final line search alpha, max atom move = 1 2.62957e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51897 | 0.51897 | 0.51897 | 0.0 | 82.71 Neigh | 0.020637 | 0.020637 | 0.020637 | 0.0 | 3.29 Comm | 0.029455 | 0.029455 | 0.029455 | 0.0 | 4.69 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.08 Other | | 0.05774 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 600869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600869 -389.32654 -389.32654 -20.880447 105.56709 9.0157631 -177.2242 -389.32654 0 600900 -389.32675 -389.32675 4.3429454 3.255567 19.032445 -9.2591755 -389.32675 0 601000 -389.32686 -389.32686 5.6012642 -1.4585706 11.643125 6.6192382 -389.32686 0 601100 -389.32686 -389.32686 -0.055203714 -1.1315862 -0.18128722 1.1472623 -389.32686 0 601200 -389.32686 -389.32686 0.29684094 0.43137502 0.32115487 0.13799291 -389.32686 0 601300 -389.32686 -389.32686 0.019409584 -0.10759429 0.19361313 -0.027790091 -389.32686 0 601400 -389.32686 -389.32686 4.2744942e-05 0.00022266571 -0.00082107361 0.00072664272 -389.32686 0 601500 -389.32686 -389.32686 -1.9325207e-06 -2.1455399e-06 -1.6589348e-06 -1.9930873e-06 -389.32686 0 601567 -389.32686 -389.32686 -1.1403684e-07 -7.0783293e-08 5.3902328e-08 -3.2522956e-07 -389.32686 0 Loop time of 1.05753 on 1 procs for 698 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 = -389.32653586 -389.326864435 -389.326864435 Force two-norm initial, final = 0.251228 4.07799e-10 Force max component initial, final = 0.213567 3.92018e-10 Final line search alpha, max atom move = 1 3.92018e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8939 | 0.8939 | 0.8939 | 0.0 | 84.53 Neigh | 0.027001 | 0.027001 | 0.027001 | 0.0 | 2.55 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 4.84 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.07 Other | | 0.08458 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 601567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601567 -389.3364 -389.3364 3.207046 142.62606 14.733856 -147.73878 -389.3364 0 601600 -389.33653 -389.33653 3.8744731 -0.8362141 4.0691928 8.3904407 -389.33653 0 601700 -389.33654 -389.33654 -0.90736782 -1.4780088 -1.0164619 -0.22763275 -389.33654 0 601800 -389.33654 -389.33654 -0.49808657 -1.0797908 0.1903336 -0.60480251 -389.33654 0 601900 -389.33654 -389.33654 -0.23879603 -0.69093645 0.27719063 -0.30264229 -389.33654 0 602000 -389.33654 -389.33654 0.0023744202 0.0010274163 -0.00078518523 0.0068810296 -389.33654 0 602100 -389.33654 -389.33654 2.0678941e-05 2.1365613e-05 1.592807e-05 2.474314e-05 -389.33654 0 602200 -389.33654 -389.33654 -4.5122441e-08 -4.8249634e-08 -4.0232276e-08 -4.6885411e-08 -389.33654 0 602254 -389.33654 -389.33654 -1.4602753e-08 -9.0953717e-08 6.6935945e-08 -1.9790488e-08 -389.33654 0 Loop time of 1.02417 on 1 procs for 687 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336396038 -389.336543937 -389.336543937 Force two-norm initial, final = 0.24865 1.44992e-10 Force max component initial, final = 0.178023 1.09571e-10 Final line search alpha, max atom move = 1 1.09571e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84623 | 0.84623 | 0.84623 | 0.0 | 82.63 Neigh | 0.013296 | 0.013296 | 0.013296 | 0.0 | 1.30 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 4.21 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.1206 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 602254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602254 -389.32708 -389.32708 -2.1881774 105.40195 9.4886338 -121.45511 -389.32708 0 602300 -389.3272 -389.3272 -0.70713341 4.8268178 1.6477792 -8.5959972 -389.3272 0 602400 -389.32721 -389.32721 -1.3768128 0.11179855 -4.210558 -0.031679035 -389.32721 0 602500 -389.32722 -389.32722 -1.1383557 -1.0275266 -1.3928742 -0.99466642 -389.32722 0 602600 -389.32722 -389.32722 -0.18802599 -0.25659403 -0.022752217 -0.28473172 -389.32722 0 602700 -389.32722 -389.32722 0.0022445409 0.0021163036 0.0024448882 0.0021724308 -389.32722 0 Loop time of 0.519569 on 1 procs for 446 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 = -389.327075901 -389.327216335 -389.327216335 Force two-norm initial, final = 0.197493 5.44419e-06 Force max component initial, final = 0.14635 2.94595e-06 Final line search alpha, max atom move = 1 2.94595e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43437 | 0.43437 | 0.43437 | 0.0 | 83.60 Neigh | 0.031809 | 0.031809 | 0.031809 | 0.0 | 6.12 Comm | 0.013689 | 0.013689 | 0.013689 | 0.0 | 2.63 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.03909 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 70 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 : 602700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602700 -389.29691 -389.29691 8.3571111 54.250364 -9.0608672 -20.118163 -389.29691 0 602800 -389.29735 -389.29735 0.052619975 0.17726602 -0.080981798 0.061575701 -389.29735 0 602900 -389.29735 -389.29735 0.052388412 0.071087426 -0.015475743 0.10155355 -389.29735 0 602991 -389.29735 -389.29735 -0.01783116 -0.0028222191 -0.026516625 -0.024154636 -389.29735 0 Loop time of 0.456213 on 1 procs for 291 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 = -389.296911745 -389.297351843 -389.297351843 Force two-norm initial, final = 0.109924 4.3558e-05 Force max component initial, final = 0.0653699 3.1952e-05 Final line search alpha, max atom move = 1 3.1952e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40611 | 0.40611 | 0.40611 | 0.0 | 89.02 Neigh | 0.0071497 | 0.0071497 | 0.0071497 | 0.0 | 1.57 Comm | 0.0075629 | 0.0075629 | 0.0075629 | 0.0 | 1.66 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.06 Other | | 0.03506 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602991 -389.2458 -389.2458 20.796171 -4.365523 -22.791836 89.545872 -389.2458 0 603000 -389.24688 -389.24688 -4.1600624 -0.72139384 2.602619 -14.361412 -389.24688 0 603100 -389.24692 -389.24692 -0.66023256 -0.88556785 -0.20558299 -0.88954685 -389.24692 0 603200 -389.24692 -389.24692 -0.0022020252 -0.00037324541 -0.01094231 0.0047094799 -389.24692 0 603300 -389.24692 -389.24692 0.00031777879 0.00038326776 0.00026657893 0.00030348969 -389.24692 0 603400 -389.24692 -389.24692 -7.0296522e-05 -4.2099738e-05 -2.0699788e-05 -0.00014809004 -389.24692 0 603497 -389.24692 -389.24692 -8.652602e-09 -2.3605345e-09 -1.2226928e-08 -1.1370343e-08 -389.24692 0 Loop time of 0.720086 on 1 procs for 506 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 = -389.245803478 -389.246915382 -389.246915382 Force two-norm initial, final = 0.173169 2.94032e-11 Force max component initial, final = 0.107902 1.47337e-11 Final line search alpha, max atom move = 1 1.47337e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61963 | 0.61963 | 0.61963 | 0.0 | 86.05 Neigh | 0.034879 | 0.034879 | 0.034879 | 0.0 | 4.84 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 1.82 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.07 Other | | 0.0518 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 35 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 : 603497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603497 -389.1762 -389.1762 17.744082 -76.94865 -37.641043 167.82194 -389.1762 0 603500 -389.17764 -389.17764 -313.87064 -358.15951 -491.98087 -91.471532 -389.17764 0 603600 -389.17799 -389.17799 -0.20000108 0.30766593 -0.66248777 -0.24518141 -389.17799 0 603700 -389.17799 -389.17799 -0.40344204 -0.46850083 -0.3768951 -0.3649302 -389.17799 0 603800 -389.17799 -389.17799 -0.045180695 -0.041040981 -0.11565605 0.021154948 -389.17799 0 603900 -389.17799 -389.17799 -0.0016427456 -0.001818669 -0.0019177197 -0.0011918482 -389.17799 0 604000 -389.17799 -389.17799 -3.6510609e-07 1.2819865e-05 -8.5995595e-06 -5.3156239e-06 -389.17799 0 604100 -389.17799 -389.17799 6.7538496e-10 3.2824296e-08 4.0407506e-08 -7.1205648e-08 -389.17799 0 604200 -389.17799 -389.17799 1.4740383e-08 -2.7864989e-09 1.8419268e-08 2.8588379e-08 -389.17799 0 604240 -389.17799 -389.17799 -1.3164979e-09 2.2046078e-10 1.2769299e-08 -1.6939253e-08 -389.17799 0 Loop time of 0.558327 on 1 procs for 743 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 = -389.176199957 -389.177992616 -389.177992616 Force two-norm initial, final = 0.282218 2.98132e-11 Force max component initial, final = 0.20223 2.04093e-11 Final line search alpha, max atom move = 1 2.04093e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47111 | 0.47111 | 0.47111 | 0.0 | 84.38 Neigh | 0.010652 | 0.010652 | 0.010652 | 0.0 | 1.91 Comm | 0.017826 | 0.017826 | 0.017826 | 0.0 | 3.19 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.12 Other | | 0.05792 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 604240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604240 -389.09195 -389.09195 7.0856557 -142.81727 -60.693127 224.76736 -389.09195 0 604300 -389.09436 -389.09436 6.8394767 6.087297 8.8500733 5.58106 -389.09436 0 604400 -389.09438 -389.09438 0.022676023 -0.20211787 0.2682405 0.0019054392 -389.09438 0 604473 -389.09438 -389.09438 -0.0035333702 -0.0060527964 -0.008269487 0.0037221729 -389.09438 0 Loop time of 0.336231 on 1 procs for 233 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 = -389.091953587 -389.094376685 -389.094376685 Force two-norm initial, final = 0.381582 1.8663e-05 Force max component initial, final = 0.270857 9.96537e-06 Final line search alpha, max atom move = 1 9.96537e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28032 | 0.28032 | 0.28032 | 0.0 | 83.37 Neigh | 0.021006 | 0.021006 | 0.021006 | 0.0 | 6.25 Comm | 0.01823 | 0.01823 | 0.01823 | 0.0 | 5.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.06 Other | | 0.01643 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 604473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604473 -388.99928 -388.99928 37.187979 -148.05958 -62.215242 321.83876 -388.99928 0 604500 -389.00262 -389.00262 0.39418189 2.1681602 2.3121685 -3.2977831 -389.00262 0 604600 -389.00269 -389.00269 -4.6048638 -5.4092189 -4.9247919 -3.4805806 -389.00269 0 604700 -389.00269 -389.00269 -1.8465409 -0.99534316 -3.7139692 -0.83031036 -389.00269 0 604800 -389.0027 -389.0027 0.0033918096 0.14411517 -0.26388081 0.12994107 -389.0027 0 604900 -389.0027 -389.0027 -0.083937838 -0.054256983 -0.090164247 -0.10739228 -389.0027 0 605000 -389.0027 -389.0027 -0.0071854215 0.0061667827 -0.011269143 -0.016453904 -389.0027 0 605100 -389.0027 -389.0027 -0.008164062 -0.0072947987 -0.011913111 -0.0052842766 -389.0027 0 605164 -389.0027 -389.0027 -0.0012399618 0.0010403502 -0.004677495 -8.2740494e-05 -389.0027 0 Loop time of 0.96236 on 1 procs for 691 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 = -388.999276373 -389.002698391 -389.002698391 Force two-norm initial, final = 0.486269 8.99231e-06 Force max component initial, final = 0.387844 5.63743e-06 Final line search alpha, max atom move = 1 5.63743e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79563 | 0.79563 | 0.79563 | 0.0 | 82.67 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 2.46 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 2.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.08 Other | | 0.1227 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605164 -388.96339 -388.96339 116.61569 50.407712 -43.599997 343.03935 -388.96339 0 605200 -388.9645 -388.9645 13.277131 12.043214 16.325656 11.462524 -388.9645 0 605300 -388.96456 -388.96456 -0.35799462 0.66885832 -1.9056125 0.16277034 -388.96456 0 605400 -388.96456 -388.96456 -0.087454927 -0.09230759 -0.081319585 -0.088737606 -388.96456 0 605500 -388.96456 -388.96456 0.11666453 0.12068375 0.10750699 0.12180286 -388.96456 0 605597 -388.96456 -388.96456 0.0010158367 0.0015339106 0.0012913754 0.00022222412 -388.96456 0 Loop time of 0.417372 on 1 procs for 433 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 = -388.963387262 -388.964562685 -388.964562685 Force two-norm initial, final = 0.432003 5.51666e-06 Force max component initial, final = 0.413435 1.84912e-06 Final line search alpha, max atom move = 1 1.84912e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33017 | 0.33017 | 0.33017 | 0.0 | 79.11 Neigh | 0.030144 | 0.030144 | 0.030144 | 0.0 | 7.22 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 3.41 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04224 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 605597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605597 -388.86878 -388.86878 112.98918 -66.143064 -38.949032 444.05963 -388.86878 0 605600 -388.86984 -388.86984 509.66708 310.57644 299.64757 918.77722 -388.86984 0 605700 -388.87347 -388.87347 -1.9012516 -5.7299182 -2.3450555 2.3712189 -388.87347 0 605800 -388.87348 -388.87348 -0.19474884 -0.47908885 -0.28008775 0.17493008 -388.87348 0 605900 -388.87348 -388.87348 -0.23783906 -0.51231638 -0.30769309 0.10649229 -388.87348 0 606000 -388.87348 -388.87348 0.008935203 0.032379041 -0.072625216 0.067051785 -388.87348 0 606100 -388.87348 -388.87348 -0.043180252 -0.066941909 -0.024512672 -0.038086174 -388.87348 0 606200 -388.87348 -388.87348 -0.010427509 -0.012794738 -0.0074700297 -0.011017759 -388.87348 0 606300 -388.87348 -388.87348 3.0229874e-05 0.001217198 0.00034417805 -0.0014706864 -388.87348 0 606373 -388.87348 -388.87348 -3.9021587e-07 -1.5767968e-06 -5.5219534e-07 9.5834449e-07 -388.87348 0 Loop time of 1.27844 on 1 procs for 776 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 = -388.868778691 -388.873481275 -388.873481275 Force two-norm initial, final = 0.591975 2.74067e-08 Force max component initial, final = 0.535291 5.46968e-09 Final line search alpha, max atom move = 1 5.46968e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 81.68 Neigh | 0.090341 | 0.090341 | 0.090341 | 0.0 | 7.07 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 1.68 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.1214 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606373 -388.78899 -388.78899 210.74665 93.319508 3.9168852 535.00356 -388.78899 0 606400 -388.79417 -388.79417 3.3692303 20.124967 2.2426235 -12.259899 -388.79417 0 606500 -388.79486 -388.79486 -1.6750805 -1.6171753 -2.618666 -0.78940013 -388.79486 0 606600 -388.79486 -388.79486 0.04353074 1.3232796 -0.53444196 -0.65824542 -388.79486 0 606700 -388.79486 -388.79486 -0.15814996 -0.78401858 0.21710581 0.092462882 -388.79486 0 606800 -388.79486 -388.79486 -5.2961323e-06 0.00014516531 -0.00022553967 6.4485966e-05 -388.79486 0 606827 -388.79486 -388.79486 -3.2984345e-06 0.0012470191 -0.00011749218 -0.0011394222 -388.79486 0 Loop time of 0.786932 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 = -388.788987391 -388.794864366 -388.794864366 Force two-norm initial, final = 0.696237 2.81813e-06 Force max component initial, final = 0.645118 1.50453e-06 Final line search alpha, max atom move = 1 1.50453e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60238 | 0.60238 | 0.60238 | 0.0 | 76.55 Neigh | 0.090247 | 0.090247 | 0.090247 | 0.0 | 11.47 Comm | 0.045377 | 0.045377 | 0.045377 | 0.0 | 5.77 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.04838 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 606827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606827 -388.72883 -388.72883 254.29843 237.31927 10.159312 515.41671 -388.72883 0 606900 -388.73423 -388.73423 2.5684066 1.6980634 1.8177198 4.1894365 -388.73423 0 607000 -388.73436 -388.73436 3.5625983 6.5926828 2.8407778 1.2543344 -388.73436 0 607100 -388.73437 -388.73437 3.4769364 7.4406005 1.6683346 1.321874 -388.73437 0 607200 -388.73438 -388.73438 0.53384856 0.33930264 0.76409312 0.49814993 -388.73438 0 607300 -388.73438 -388.73438 0.06954811 0.25133852 -0.15472715 0.11203296 -388.73438 0 607400 -388.73438 -388.73438 0.12152284 0.15716129 0.12798556 0.079421665 -388.73438 0 607500 -388.73438 -388.73438 0.0020745298 0.012833555 0.0010448263 -0.0076547918 -388.73438 0 607600 -388.73438 -388.73438 -4.3454941e-06 -5.0346237e-05 6.3211626e-05 -2.5901871e-05 -388.73438 0 607700 -388.73438 -388.73438 -7.4107503e-08 -1.7185634e-07 1.4651417e-07 -1.9698034e-07 -388.73438 0 607705 -388.73438 -388.73438 5.253488e-08 5.7466515e-08 5.2226357e-08 4.7911769e-08 -388.73438 0 Loop time of 1.04668 on 1 procs for 878 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 = -388.728829744 -388.734384362 -388.734384362 Force two-norm initial, final = 0.715403 1.17177e-10 Force max component initial, final = 0.621852 6.9372e-11 Final line search alpha, max atom move = 1 6.9372e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81336 | 0.81336 | 0.81336 | 0.0 | 77.71 Neigh | 0.086744 | 0.086744 | 0.086744 | 0.0 | 8.29 Comm | 0.041522 | 0.041522 | 0.041522 | 0.0 | 3.97 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.09 Other | | 0.104 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15430 ave 15430 max 15430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15430 Ave neighs/atom = 133.017 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 : 607705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607705 -388.68594 -388.68594 226.39843 255.42069 -12.714158 436.48876 -388.68594 0 607800 -388.69049 -388.69049 -3.8397902 -6.444878 -3.1020944 -1.9723981 -388.69049 0 607900 -388.69052 -388.69052 -1.6670818 -1.216344 -2.323581 -1.4613202 -388.69052 0 608000 -388.69052 -388.69052 -1.6244829 -1.9265326 -1.931892 -1.0150243 -388.69052 0 608100 -388.69053 -388.69053 0.28017375 0.80124451 0.22552265 -0.18624591 -388.69053 0 608200 -388.69053 -388.69053 0.57094515 0.87922513 -0.16853509 1.0021454 -388.69053 0 608300 -388.69053 -388.69053 0.25032328 0.151482 0.24250448 0.35698335 -388.69053 0 608400 -388.69053 -388.69053 0.125415 0.077312879 0.042414579 0.25651755 -388.69053 0 608500 -388.69053 -388.69053 -0.0098906979 0.033113225 0.083648065 -0.14643338 -388.69053 0 608600 -388.69053 -388.69053 0.0005363703 0.00027367546 -0.0016343536 0.002969789 -388.69053 0 608700 -388.69053 -388.69053 -2.3806816e-05 -1.0170308e-06 -1.1456117e-05 -5.8947301e-05 -388.69053 0 608800 -388.69053 -388.69053 -1.6353343e-08 -2.8659775e-07 2.3346993e-07 4.0677928e-09 -388.69053 0 608892 -388.69053 -388.69053 -4.4361469e-08 -5.427355e-08 -3.8053026e-08 -4.0757831e-08 -388.69053 0 Loop time of 1.23815 on 1 procs for 1187 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 = -388.685936141 -388.690528704 -388.690528704 Force two-norm initial, final = 0.632632 9.56622e-11 Force max component initial, final = 0.526997 6.55656e-11 Final line search alpha, max atom move = 1 6.55656e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96684 | 0.96684 | 0.96684 | 0.0 | 78.09 Neigh | 0.058898 | 0.058898 | 0.058898 | 0.0 | 4.76 Comm | 0.074247 | 0.074247 | 0.074247 | 0.0 | 6.00 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.09 Other | | 0.1368 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 65 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 : 608892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608892 -388.65676 -388.65676 170.23337 213.36795 -42.380495 339.71266 -388.65676 0 608900 -388.65827 -388.65827 104.63274 71.87143 38.502121 203.52468 -388.65827 0 609000 -388.66028 -388.66028 -0.44101014 -0.86902637 -0.75360142 0.29959738 -388.66028 0 609100 -388.66029 -388.66029 -0.33624168 -0.29505128 0.09568585 -0.8093596 -388.66029 0 609200 -388.66029 -388.66029 -0.081544611 -0.2001381 0.087999834 -0.13249557 -388.66029 0 609300 -388.66029 -388.66029 0.082470464 0.086956073 0.098686244 0.061769075 -388.66029 0 609400 -388.66029 -388.66029 0.0018862249 -0.016861396 0.013151954 0.0093681167 -388.66029 0 609418 -388.66029 -388.66029 0.00089204 0.00063757747 0.0010247491 0.0010137934 -388.66029 0 Loop time of 0.655991 on 1 procs for 526 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 = -388.656760467 -388.660292934 -388.660292934 Force two-norm initial, final = 0.503149 3.87732e-06 Force max component initial, final = 0.410459 1.23941e-06 Final line search alpha, max atom move = 1 1.23941e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5586 | 0.5586 | 0.5586 | 0.0 | 85.15 Neigh | 0.027908 | 0.027908 | 0.027908 | 0.0 | 4.25 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 4.07 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.08 Other | | 0.04208 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 609418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609418 -388.64061 -388.64061 115.7376 183.87119 -53.448367 216.78997 -388.64061 0 609500 -388.64258 -388.64258 -36.92785 -116.07593 21.117447 -15.825066 -388.64258 0 609600 -388.64281 -388.64281 2.7515719 0.8261439 2.3331441 5.0954278 -388.64281 0 609700 -388.64281 -388.64281 1.1830027 1.0518296 1.0116548 1.4855238 -388.64281 0 609800 -388.64281 -388.64281 -1.5560461 -1.1163616 -1.1406018 -2.4111748 -388.64281 0 609900 -388.64281 -388.64281 -0.41175972 -0.42732599 -0.43486897 -0.3730842 -388.64281 0 610000 -388.64281 -388.64281 -0.13128463 -0.12756044 -0.073115567 -0.19317787 -388.64281 0 610100 -388.64281 -388.64281 -0.011221456 -0.0054907984 -8.5725485e-05 -0.028087844 -388.64281 0 610186 -388.64281 -388.64281 0.00072185773 0.001183518 0.00080461222 0.00017744294 -388.64281 0 Loop time of 1.35871 on 1 procs for 768 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 = -388.640609518 -388.642814451 -388.642814451 Force two-norm initial, final = 0.360298 1.94131e-06 Force max component initial, final = 0.262128 1.43164e-06 Final line search alpha, max atom move = 1 1.43164e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 79.58 Neigh | 0.11331 | 0.11331 | 0.11331 | 0.0 | 8.34 Comm | 0.051548 | 0.051548 | 0.051548 | 0.0 | 3.79 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.06 Other | | 0.1115 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 610186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610186 -388.63634 -388.63634 36.694253 106.44935 -42.704236 46.337645 -388.63634 0 610200 -388.63651 -388.63651 -10.997286 -52.035408 22.219063 -3.1755145 -388.63651 0 610300 -388.63662 -388.63662 0.64247491 0.31175185 1.1613718 0.45430107 -388.63662 0 610400 -388.63662 -388.63662 0.80790527 1.2256786 0.55759305 0.6404442 -388.63662 0 610500 -388.63662 -388.63662 0.16266454 0.24195856 0.081927756 0.16410731 -388.63662 0 610600 -388.63662 -388.63662 -0.0052654923 -0.0024770754 -0.0037236696 -0.0095957319 -388.63662 0 610700 -388.63662 -388.63662 0.00029680892 0.00028665159 0.00033793736 0.00026583781 -388.63662 0 610800 -388.63662 -388.63662 -8.5224641e-08 -2.6825517e-08 -9.4678641e-08 -1.3416976e-07 -388.63662 0 610900 -388.63662 -388.63662 -1.7772574e-08 -5.2091904e-08 -6.3238236e-08 6.2012418e-08 -388.63662 0 610991 -388.63662 -388.63662 1.1027171e-08 -6.8171054e-09 2.7325938e-08 1.2572682e-08 -388.63662 0 Loop time of 1.27353 on 1 procs for 805 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 = -388.636339139 -388.636617969 -388.636617969 Force two-norm initial, final = 0.153795 3.93172e-11 Force max component initial, final = 0.128793 3.30728e-11 Final line search alpha, max atom move = 1 3.30728e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 83.76 Neigh | 0.0090876 | 0.0090876 | 0.0090876 | 0.0 | 0.71 Comm | 0.032694 | 0.032694 | 0.032694 | 0.0 | 2.57 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.164 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 22 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 : 610991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610991 -388.64111 -388.64111 -42.905704 -14.677195 -23.201621 -90.838296 -388.64111 0 611000 -388.64117 -388.64117 -67.962288 -90.638871 -27.120577 -86.127414 -388.64117 0 611100 -388.64125 -388.64125 1.4203682 -0.021968565 1.7162551 2.566818 -388.64125 0 611200 -388.64125 -388.64125 1.1502087 1.6259055 0.67863632 1.1460843 -388.64125 0 611300 -388.64125 -388.64125 0.60802852 0.80191016 1.0267408 -0.0045654247 -388.64125 0 611400 -388.64125 -388.64125 0.016142778 0.028172695 0.023230679 -0.0029750381 -388.64125 0 611500 -388.64125 -388.64125 -0.00013907851 -4.1975721e-05 -0.00012236457 -0.00025289523 -388.64125 0 611600 -388.64125 -388.64125 9.0355188e-05 0.00011992647 3.5032384e-05 0.00011610671 -388.64125 0 611700 -388.64125 -388.64125 -6.0186801e-09 -4.7370959e-08 -6.4099356e-08 9.3414275e-08 -388.64125 0 611800 -388.64125 -388.64125 4.9264975e-10 -4.4930516e-09 -1.6578893e-08 2.2549893e-08 -388.64125 0 611865 -388.64125 -388.64125 -1.610332e-09 -1.5028529e-09 -2.513646e-09 -8.1449713e-10 -388.64125 0 Loop time of 1.31187 on 1 procs for 874 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 = -388.641108816 -388.641254664 -388.641254664 Force two-norm initial, final = 0.115771 5.14011e-12 Force max component initial, final = 0.109928 3.04133e-12 Final line search alpha, max atom move = 1 3.04133e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 82.07 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 2.32 Comm | 0.052465 | 0.052465 | 0.052465 | 0.0 | 4.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.1511 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 611865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611865 -388.65581 -388.65581 -104.17867 -124.58451 -1.393012 -186.55849 -388.65581 0 611900 -388.65661 -388.65661 21.634275 28.502587 7.6894637 28.710773 -388.65661 0 612000 -388.65687 -388.65687 -15.211591 -16.221359 -28.202095 -1.2113197 -388.65687 0 612100 -388.65689 -388.65689 1.9431609 2.455698 2.2871938 1.0865908 -388.65689 0 612200 -388.65689 -388.65689 -0.30254574 -0.34738702 -0.67816894 0.11791873 -388.65689 0 612300 -388.65689 -388.65689 -0.50116305 -0.58802269 -0.47785008 -0.43761638 -388.65689 0 612400 -388.65689 -388.65689 2.1494143e-05 0.00013532271 4.0657174e-05 -0.00011149746 -388.65689 0 612500 -388.65689 -388.65689 4.025006e-05 0.00013194255 0.00010736528 -0.00011855765 -388.65689 0 612600 -388.65689 -388.65689 1.2213178e-06 1.2528356e-06 1.2424001e-06 1.1687175e-06 -388.65689 0 612700 -388.65689 -388.65689 -9.4340469e-09 6.1440263e-08 2.7324987e-08 -1.1706739e-07 -388.65689 0 612800 -388.65689 -388.65689 -1.010684e-09 -1.3457534e-09 5.2192893e-09 -6.9055878e-09 -388.65689 0 612851 -388.65689 -388.65689 3.0436928e-09 4.5328134e-09 1.6320873e-09 2.9661778e-09 -388.65689 0 Loop time of 1.23395 on 1 procs for 986 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655814221 -388.656887502 -388.656887502 Force two-norm initial, final = 0.277656 8.46428e-12 Force max component initial, final = 0.225726 5.48276e-12 Final line search alpha, max atom move = 1 5.48276e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97567 | 0.97567 | 0.97567 | 0.0 | 79.07 Neigh | 0.11263 | 0.11263 | 0.11263 | 0.0 | 9.13 Comm | 0.035692 | 0.035692 | 0.035692 | 0.0 | 2.89 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.09 Other | | 0.1083 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 235 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 : 612851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612851 -388.68027 -388.68027 -136.24457 -183.53369 18.06107 -243.26109 -388.68027 0 612900 -388.68216 -388.68216 17.533167 31.541966 52.124928 -31.067394 -388.68216 0 613000 -388.68233 -388.68233 7.5301442 4.2507587 2.6653771 15.674297 -388.68233 0 613100 -388.68236 -388.68236 5.7953834 4.6670713 3.2654 9.4536788 -388.68236 0 613200 -388.68237 -388.68237 0.48996625 -0.31585911 -0.71029443 2.4960523 -388.68237 0 613300 -388.68237 -388.68237 -0.35674305 -0.99925597 -0.46103344 0.39006025 -388.68237 0 613400 -388.68237 -388.68237 -0.23321999 -0.27777293 -0.14392389 -0.27796317 -388.68237 0 613500 -388.68237 -388.68237 -0.09906796 -0.16897062 -0.13114455 0.0029112956 -388.68237 0 613600 -388.68237 -388.68237 -0.0073519923 0.15893292 0.064981015 -0.24596991 -388.68237 0 613700 -388.68237 -388.68237 0.0022447349 -0.0083211692 0.0060944455 0.0089609285 -388.68237 0 613800 -388.68237 -388.68237 -0.00025997752 -0.00030528466 -0.00020804889 -0.00026659903 -388.68237 0 613900 -388.68237 -388.68237 2.9082181e-06 2.3547219e-06 3.2528995e-06 3.117033e-06 -388.68237 0 614000 -388.68237 -388.68237 2.6939148e-09 -7.8831196e-09 2.3720621e-08 -7.7557567e-09 -388.68237 0 614100 -388.68237 -388.68237 -1.822666e-09 -2.1397453e-09 -9.2494666e-10 -2.4033061e-09 -388.68237 0 614118 -388.68237 -388.68237 -3.8952947e-09 -5.5611725e-09 -7.1788609e-09 1.0541492e-09 -388.68237 0 Loop time of 1.55444 on 1 procs for 1267 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 = -388.680269091 -388.682368064 -388.682368064 Force two-norm initial, final = 0.381852 1.18777e-11 Force max component initial, final = 0.294216 8.67727e-12 Final line search alpha, max atom move = 1 8.67727e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 72.85 Neigh | 0.22759 | 0.22759 | 0.22759 | 0.0 | 14.64 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 2.87 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.09 Other | | 0.1482 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 310 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614118 -388.71283 -388.71283 -149.85411 -191.8351 16.988449 -274.71569 -388.71283 0 614200 -388.71534 -388.71534 13.113456 17.46124 11.753975 10.125154 -388.71534 0 614300 -388.71537 -388.71537 -0.63550481 -0.70539494 -3.1499929 1.9488735 -388.71537 0 614400 -388.71537 -388.71537 -0.014287691 -0.060808409 0.05035726 -0.032411925 -388.71537 0 614500 -388.71537 -388.71537 0.032091639 0.20675281 -0.14933467 0.038856772 -388.71537 0 614600 -388.71537 -388.71537 3.6905839e-05 -0.00012801213 -0.00017370163 0.00041243128 -388.71537 0 614700 -388.71537 -388.71537 7.7465965e-09 1.6736115e-07 -1.2215789e-06 1.0774575e-06 -388.71537 0 614800 -388.71537 -388.71537 5.8341274e-09 6.4746275e-09 9.6264195e-09 1.4013351e-09 -388.71537 0 614823 -388.71537 -388.71537 -6.3274991e-09 -1.1203108e-08 -1.3686097e-08 5.9067075e-09 -388.71537 0 Loop time of 0.768723 on 1 procs for 705 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712827248 -388.715374302 -388.715374302 Force two-norm initial, final = 0.422189 2.26437e-11 Force max component initial, final = 0.332105 1.6535e-11 Final line search alpha, max atom move = 1 1.6535e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62774 | 0.62774 | 0.62774 | 0.0 | 81.66 Neigh | 0.034849 | 0.034849 | 0.034849 | 0.0 | 4.53 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 2.84 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.08331 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 76 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 : 614823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614823 -388.75438 -388.75438 -207.95632 -222.77408 -8.2289592 -392.86593 -388.75438 0 614900 -388.75808 -388.75808 0.57432341 19.106734 30.847567 -48.231331 -388.75808 0 615000 -388.75833 -388.75833 -4.5532993 -2.4628161 -1.9769213 -9.2201604 -388.75833 0 615100 -388.75834 -388.75834 3.5473523 4.2990511 4.3207283 2.0222777 -388.75834 0 615200 -388.75834 -388.75834 -2.6854805 -5.6349822 -3.3094282 0.88796899 -388.75834 0 615300 -388.75834 -388.75834 0.024012339 0.025522075 0.011069179 0.035445764 -388.75834 0 615400 -388.75834 -388.75834 -0.00033030779 -0.00094270355 0.000289253 -0.00033747282 -388.75834 0 615500 -388.75834 -388.75834 1.7093956e-05 9.0135431e-05 -2.2938586e-05 -1.5914976e-05 -388.75834 0 615600 -388.75834 -388.75834 -6.8986773e-08 1.8227192e-07 6.31266e-07 -1.0204982e-06 -388.75834 0 615700 -388.75834 -388.75834 -4.2800012e-10 1.3067731e-09 -7.128417e-10 -1.8779318e-09 -388.75834 0 615715 -388.75834 -388.75834 1.7414482e-09 1.3832536e-09 1.9522073e-09 1.8888837e-09 -388.75834 0 Loop time of 0.833292 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754376778 -388.758342833 -388.758342833 Force two-norm initial, final = 0.565067 3.99223e-12 Force max component initial, final = 0.474715 2.3571e-12 Final line search alpha, max atom move = 1 2.3571e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62975 | 0.62975 | 0.62975 | 0.0 | 75.57 Neigh | 0.091387 | 0.091387 | 0.091387 | 0.0 | 10.97 Comm | 0.03108 | 0.03108 | 0.03108 | 0.0 | 3.73 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.13 Other | | 0.07983 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 198 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 : 615715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615715 -388.812 -388.812 -276.81547 -225.71355 -37.039457 -567.69341 -388.812 0 615800 -388.81849 -388.81849 1.5859104 5.0069577 1.7316422 -1.9808686 -388.81849 0 615900 -388.81853 -388.81853 0.81702808 -0.010542667 0.16468529 2.2969416 -388.81853 0 616000 -388.81853 -388.81853 0.2183889 0.25420719 0.24048268 0.16047683 -388.81853 0 616100 -388.81853 -388.81853 0.00078459319 0.014643406 -0.0081553749 -0.0041342512 -388.81853 0 616200 -388.81853 -388.81853 -0.010516146 -0.031168536 -0.011035539 0.010655636 -388.81853 0 616300 -388.81853 -388.81853 -0.00054987741 -0.00058958599 -0.00053696949 -0.00052307675 -388.81853 0 616400 -388.81853 -388.81853 -1.2841316e-06 1.7803697e-06 -1.1075159e-06 -4.5252486e-06 -388.81853 0 616500 -388.81853 -388.81853 -1.6182181e-07 -1.5576086e-07 -1.5338031e-07 -1.7632425e-07 -388.81853 0 616600 -388.81853 -388.81853 -1.602154e-08 -4.0240322e-08 3.2666064e-09 -1.1090905e-08 -388.81853 0 616700 -388.81853 -388.81853 2.5760963e-09 5.2132514e-09 3.4822681e-10 2.1668106e-09 -388.81853 0 616722 -388.81853 -388.81853 2.4450974e-09 3.6753238e-09 2.174608e-09 1.4853603e-09 -388.81853 0 Loop time of 1.14229 on 1 procs for 1007 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.811999818 -388.818529727 -388.818529727 Force two-norm initial, final = 0.762293 5.51542e-12 Force max component initial, final = 0.685551 4.43556e-12 Final line search alpha, max atom move = 1 4.43556e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92108 | 0.92108 | 0.92108 | 0.0 | 80.63 Neigh | 0.06182 | 0.06182 | 0.06182 | 0.0 | 5.41 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 3.43 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.09 Other | | 0.1189 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 616722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616722 -388.8923 -388.8923 -288.45695 -128.77819 -42.904101 -693.68857 -388.8923 0 616800 -388.90023 -388.90023 -55.6938 -63.06057 -46.720081 -57.300749 -388.90023 0 616900 -388.90031 -388.90031 -0.45858502 4.4210706 -2.5475667 -3.249259 -388.90031 0 617000 -388.90031 -388.90031 0.52535417 0.68307691 0.63190061 0.26108498 -388.90031 0 617100 -388.90031 -388.90031 -0.17138849 0.43918638 -0.36565152 -0.58770033 -388.90031 0 617200 -388.90031 -388.90031 -0.12261572 -0.045363326 -0.39883556 0.076351737 -388.90031 0 617300 -388.90031 -388.90031 -0.4371005 -0.35168321 -0.43066488 -0.5289534 -388.90031 0 617400 -388.90031 -388.90031 -0.070951196 -0.30931702 0.014776835 0.081686602 -388.90031 0 617500 -388.90031 -388.90031 0.016538134 0.015432444 0.01501508 0.019166878 -388.90031 0 617600 -388.90031 -388.90031 -0.00016695847 0.00067616428 6.3651379e-05 -0.0012406911 -388.90031 0 617700 -388.90031 -388.90031 7.8620468e-06 8.8631972e-05 -0.00012995371 6.4907878e-05 -388.90031 0 617800 -388.90031 -388.90031 -2.4263907e-06 -9.2990756e-06 1.5408633e-06 4.7904028e-07 -388.90031 0 617900 -388.90031 -388.90031 5.2106715e-08 6.5031219e-08 7.1651384e-08 1.9637541e-08 -388.90031 0 617991 -388.90031 -388.90031 -2.1403051e-08 -2.6322393e-08 4.1942266e-09 -4.2080988e-08 -388.90031 0 Loop time of 1.13151 on 1 procs for 1269 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 = -388.892296626 -388.900308134 -388.900308134 Force two-norm initial, final = 0.881997 6.17225e-11 Force max component initial, final = 0.837071 5.07895e-11 Final line search alpha, max atom move = 1 5.07895e-11 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91472 | 0.91472 | 0.91472 | 0.0 | 80.84 Neigh | 0.047499 | 0.047499 | 0.047499 | 0.0 | 4.20 Comm | 0.046723 | 0.046723 | 0.046723 | 0.0 | 4.13 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.12 Other | | 0.121 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 617991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617991 -388.99111 -388.99111 -228.37057 -5.6646318 -1.4825427 -677.96452 -388.99111 0 618000 -388.9957 -388.9957 -70.976274 -197.09235 -201.12012 185.28365 -388.9957 0 618100 -388.998 -388.998 -1.6311357 -7.0604351 -4.6668076 6.8338355 -388.998 0 618200 -388.99802 -388.99802 3.0122962 2.9170236 2.9813361 3.1385288 -388.99802 0 618300 -388.99802 -388.99802 -0.94059302 -0.51191074 -0.52854139 -1.7813269 -388.99802 0 618400 -388.99802 -388.99802 0.087758614 -1.0474068 1.1624051 0.14827757 -388.99802 0 618500 -388.99802 -388.99802 -0.0087062286 -0.016587241 0.0031057741 -0.012637219 -388.99802 0 618600 -388.99802 -388.99802 0.00089582807 -2.0793186e-05 0.0013341838 0.0013740936 -388.99802 0 618700 -388.99802 -388.99802 -1.1130246e-06 -9.4644176e-05 0.00021974351 -0.00012843841 -388.99802 0 618800 -388.99802 -388.99802 -7.904065e-07 -6.1230647e-07 -8.313757e-07 -9.2753734e-07 -388.99802 0 618900 -388.99802 -388.99802 1.9228921e-09 -5.6893537e-09 1.0340484e-08 1.1175464e-09 -388.99802 0 618970 -388.99802 -388.99802 -4.9243397e-09 -3.5915538e-09 -6.235872e-09 -4.9455934e-09 -388.99802 0 Loop time of 1.10835 on 1 procs for 979 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 = -388.99110795 -388.998018992 -388.998018992 Force two-norm initial, final = 0.850442 1.0616e-11 Force max component initial, final = 0.817538 7.51526e-12 Final line search alpha, max atom move = 1 7.51526e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82793 | 0.82793 | 0.82793 | 0.0 | 74.70 Neigh | 0.1447 | 0.1447 | 0.1447 | 0.0 | 13.06 Comm | 0.033394 | 0.033394 | 0.033394 | 0.0 | 3.01 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.09 Other | | 0.1011 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 618970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618970 -389.09632 -389.09632 -187.85591 44.547924 16.247864 -624.36351 -389.09632 0 619000 -389.10178 -389.10178 -3.8737012 55.998891 -58.223285 -9.396709 -389.10178 0 619100 -389.10206 -389.10206 3.8117074 1.0092383 -0.30751998 10.733404 -389.10206 0 619200 -389.10206 -389.10206 -1.1770846 -1.4649718 -1.8088985 -0.25738372 -389.10206 0 619300 -389.10206 -389.10206 0.086325603 0.35362803 0.4537394 -0.54839062 -389.10206 0 619400 -389.10206 -389.10206 -0.0041543585 0.0012698475 -0.02729737 0.013564447 -389.10206 0 619500 -389.10206 -389.10206 -0.0085435288 -0.009891058 -0.0077578322 -0.007981696 -389.10206 0 619600 -389.10206 -389.10206 -0.00013253466 -0.00014994967 -0.00014336087 -0.00010429344 -389.10206 0 619700 -389.10206 -389.10206 -3.637864e-06 -3.7094981e-06 -3.5866869e-06 -3.6174069e-06 -389.10206 0 619800 -389.10206 -389.10206 -2.5615253e-09 -4.6718768e-09 1.1884306e-08 -1.4897005e-08 -389.10206 0 619900 -389.10206 -389.10206 1.8068829e-08 1.9120501e-08 9.5335352e-09 2.5552451e-08 -389.10206 0 620000 -389.10206 -389.10206 5.5806542e-09 7.7461106e-09 2.9331148e-09 6.0627373e-09 -389.10206 0 620100 -389.10206 -389.10206 -2.1657532e-09 8.7741467e-11 -3.6180564e-09 -2.9669446e-09 -389.10206 0 620122 -389.10206 -389.10206 3.8389685e-09 -3.1000411e-09 7.0285297e-09 7.5884168e-09 -389.10206 0 Loop time of 1.4477 on 1 procs for 1152 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 = -389.096317544 -389.102062601 -389.102062601 Force two-norm initial, final = 0.789898 1.38071e-11 Force max component initial, final = 0.75256 9.15003e-12 Final line search alpha, max atom move = 1 9.15003e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 76.52 Neigh | 0.043718 | 0.043718 | 0.043718 | 0.0 | 3.02 Comm | 0.07813 | 0.07813 | 0.07813 | 0.0 | 5.40 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.09 Other | | 0.2165 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 95 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 : 620122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620122 -389.19816 -389.19816 -172.98745 39.887023 3.8996691 -562.74903 -389.19816 0 620200 -389.20268 -389.20268 14.113086 22.856917 3.1341556 16.348185 -389.20268 0 620300 -389.20277 -389.20277 -0.26438148 -1.1821752 8.3981934 -8.0091626 -389.20277 0 620400 -389.20279 -389.20279 -3.0256511 -2.3730656 -1.1516112 -5.5522764 -389.20279 0 620500 -389.2028 -389.2028 -0.27947489 -0.3104182 -0.83314918 0.30514271 -389.2028 0 620600 -389.2028 -389.2028 -0.047700509 -0.011425673 -0.018792767 -0.11288309 -389.2028 0 620700 -389.2028 -389.2028 -0.048836283 0.055997411 -0.21783157 0.015325311 -389.2028 0 620800 -389.2028 -389.2028 -0.010828204 0.04126547 -0.026661217 -0.047088866 -389.2028 0 620900 -389.2028 -389.2028 0.0021949943 -0.00035075452 -0.0017776531 0.0087133906 -389.2028 0 620928 -389.2028 -389.2028 0.00014839372 0.00014150827 0.00014292907 0.00016074383 -389.2028 0 Loop time of 1.41685 on 1 procs for 806 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 = -389.198157733 -389.20279748 -389.20279748 Force two-norm initial, final = 0.713254 3.46637e-07 Force max component initial, final = 0.678087 1.9376e-07 Final line search alpha, max atom move = 1 1.9376e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 75.63 Neigh | 0.13447 | 0.13447 | 0.13447 | 0.0 | 9.49 Comm | 0.045589 | 0.045589 | 0.045589 | 0.0 | 3.22 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.013214 | 0.013214 | 0.013214 | 0.0 | 0.93 Other | | 0.1519 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 244 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 : 620928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620928 -389.28931 -389.28931 -203.92859 -21.800751 -34.928513 -555.0565 -389.28931 0 621000 -389.29361 -389.29361 1.9097932 12.901466 10.551771 -17.723857 -389.29361 0 621100 -389.29364 -389.29364 -1.8865205 -2.5138754 -1.6646434 -1.4810427 -389.29364 0 621200 -389.29364 -389.29364 -2.3455054 -2.5862533 -2.2146817 -2.2355813 -389.29364 0 621300 -389.29364 -389.29364 2.0244455 2.1074541 0.80623086 3.1596516 -389.29364 0 621400 -389.29364 -389.29364 0.10717693 0.10343305 -0.47585444 0.69395218 -389.29364 0 621500 -389.29364 -389.29364 -0.09936438 -0.094568379 -0.2145785 0.011053735 -389.29364 0 621600 -389.29364 -389.29364 -0.053968922 -0.042051309 -0.017890243 -0.10196521 -389.29364 0 621648 -389.29364 -389.29364 -0.0023364941 0.05962195 -0.049752596 -0.016878837 -389.29364 0 Loop time of 1.26477 on 1 procs for 720 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 = -389.289311613 -389.293644878 -389.293644878 Force two-norm initial, final = 0.700526 9.59859e-05 Force max component initial, final = 0.66865 7.17849e-05 Final line search alpha, max atom move = 1 7.17849e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97798 | 0.97798 | 0.97798 | 0.0 | 77.33 Neigh | 0.08065 | 0.08065 | 0.08065 | 0.0 | 6.38 Comm | 0.073771 | 0.073771 | 0.073771 | 0.0 | 5.83 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.1314 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621648 -389.36666 -389.36666 -230.12175 -92.067269 -61.245959 -537.05202 -389.36666 0 621700 -389.37038 -389.37038 10.121217 19.107409 18.8303 -7.5740567 -389.37038 0 621800 -389.37051 -389.37051 1.3000954 1.3279972 4.8192186 -2.2469297 -389.37051 0 621900 -389.37051 -389.37051 -1.9252165 -4.0975016 -0.37470524 -1.3034427 -389.37051 0 622000 -389.37051 -389.37051 0.012294579 -0.81901797 0.29656448 0.55933723 -389.37051 0 622100 -389.37051 -389.37051 -0.21111822 -0.24818575 -0.2085818 -0.17658711 -389.37051 0 622200 -389.37051 -389.37051 0.0026727504 -0.0026136545 -0.013410839 0.024042744 -389.37051 0 622300 -389.37051 -389.37051 -0.0058746111 0.0018117336 -0.060196802 0.040761236 -389.37051 0 622400 -389.37051 -389.37051 0.0081750038 0.0082840225 0.0078153638 0.0084256252 -389.37051 0 622500 -389.37051 -389.37051 8.7462832e-06 6.6761458e-05 -3.2650739e-05 -7.8718692e-06 -389.37051 0 622600 -389.37051 -389.37051 1.3842687e-08 -2.3303564e-07 9.3377605e-08 1.811861e-07 -389.37051 0 622669 -389.37051 -389.37051 3.9562382e-09 3.7065175e-09 3.2438406e-09 4.9183564e-09 -389.37051 0 Loop time of 1.69268 on 1 procs for 1021 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 = -389.366658512 -389.370510767 -389.370510767 Force two-norm initial, final = 0.685064 9.39229e-12 Force max component initial, final = 0.646772 5.92477e-12 Final line search alpha, max atom move = 1 5.92477e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4291 | 1.4291 | 1.4291 | 0.0 | 84.43 Neigh | 0.08077 | 0.08077 | 0.08077 | 0.0 | 4.77 Comm | 0.028155 | 0.028155 | 0.028155 | 0.0 | 1.66 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1534 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 622669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622669 -389.42636 -389.42636 -224.08111 -141.00379 -70.41517 -460.82436 -389.42636 0 622700 -389.42891 -389.42891 3.965523 -3.824596 -1.1331644 16.85433 -389.42891 0 622800 -389.42909 -389.42909 9.6209642 18.267125 12.9017 -2.3059321 -389.42909 0 622900 -389.4291 -389.4291 4.5424048 5.2824728 5.4625581 2.8821834 -389.4291 0 623000 -389.4291 -389.4291 1.1454608 0.47692159 0.30634031 2.6531205 -389.4291 0 623100 -389.4291 -389.4291 0.0059494676 0.027976294 0.0026741318 -0.012802023 -389.4291 0 623200 -389.4291 -389.4291 0.0086909014 0.023476051 0.0047117041 -0.0021150505 -389.4291 0 623300 -389.4291 -389.4291 0.0010663443 0.0092558261 -0.0057150857 -0.00034170747 -389.4291 0 623400 -389.4291 -389.4291 -9.0243701e-05 -9.7672009e-05 -8.4597366e-05 -8.8461727e-05 -389.4291 0 623500 -389.4291 -389.4291 -6.5290964e-07 -6.6505869e-07 -5.4510734e-07 -7.4856287e-07 -389.4291 0 623559 -389.4291 -389.4291 -1.418509e-09 -2.7468171e-10 -2.2925512e-09 -1.6882941e-09 -389.4291 0 Loop time of 1.57618 on 1 procs for 890 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 = -389.426360708 -389.429102198 -389.429102198 Force two-norm initial, final = 0.604813 4.90361e-12 Force max component initial, final = 0.554785 2.75886e-12 Final line search alpha, max atom move = 1 2.75886e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 76.08 Neigh | 0.21154 | 0.21154 | 0.21154 | 0.0 | 13.42 Comm | 0.046173 | 0.046173 | 0.046173 | 0.0 | 2.93 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.1181 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 258 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623559 -389.46392 -389.46392 -172.70718 -167.41542 -60.859849 -289.84626 -389.46392 0 623600 -389.46502 -389.46502 6.9068547 5.594171 7.9345241 7.1918689 -389.46502 0 623700 -389.46509 -389.46509 0.39592545 0.38984667 0.36138604 0.43654364 -389.46509 0 623800 -389.46509 -389.46509 0.12894814 0.33653392 -0.15715593 0.20746643 -389.46509 0 623900 -389.46509 -389.46509 0.021828377 -0.001597252 0.038932456 0.028149927 -389.46509 0 624000 -389.46509 -389.46509 8.7095724e-05 0.00010691514 0.00021135301 -5.6980982e-05 -389.46509 0 624100 -389.46509 -389.46509 2.1833952e-05 -2.254493e-05 0.00015104711 -6.300033e-05 -389.46509 0 624172 -389.46509 -389.46509 5.3155178e-08 9.5777628e-07 -3.3343791e-07 -4.6487283e-07 -389.46509 0 Loop time of 0.587852 on 1 procs for 613 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 = -389.46391853 -389.465085531 -389.465085531 Force two-norm initial, final = 0.420671 1.66256e-09 Force max component initial, final = 0.348833 1.15245e-09 Final line search alpha, max atom move = 1 1.15245e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49799 | 0.49799 | 0.49799 | 0.0 | 84.71 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 3.23 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 2.92 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.11 Other | | 0.05292 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 624172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624172 -389.47634 -389.47634 -59.649119 -144.65552 -15.220714 -19.071125 -389.47634 0 624200 -389.47636 -389.47636 0.74155937 0.24809477 1.1131712 0.86341216 -389.47636 0 624300 -389.47636 -389.47636 0.023754199 0.093510432 -0.054607329 0.032359493 -389.47636 0 624400 -389.47636 -389.47636 1.5019824e-05 9.2970287e-05 -2.7709643e-05 -2.0201173e-05 -389.47636 0 624500 -389.47636 -389.47636 -2.670715e-06 -2.6535209e-06 -3.2906527e-06 -2.0679713e-06 -389.47636 0 624600 -389.47636 -389.47636 2.5679524e-08 2.0650283e-08 4.3826911e-08 1.2561376e-08 -389.47636 0 624700 -389.47636 -389.47636 -1.4902997e-08 -2.5729723e-08 -2.8159773e-08 9.1805035e-09 -389.47636 0 624733 -389.47636 -389.47636 6.8125253e-09 1.2707959e-08 1.5970747e-08 -8.2411299e-09 -389.47636 0 Loop time of 0.564753 on 1 procs for 561 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476341903 -389.47636263 -389.47636263 Force two-norm initial, final = 0.176756 2.85161e-11 Force max component initial, final = 0.174052 1.92139e-11 Final line search alpha, max atom move = 1 1.92139e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49226 | 0.49226 | 0.49226 | 0.0 | 87.16 Neigh | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.21 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 2.62 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.05585 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 624733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624733 -389.46428 -389.46428 57.207715 -74.172527 44.319043 201.47663 -389.46428 0 624800 -389.46475 -389.46475 -0.33052497 -1.0648965 -0.20205276 0.27537432 -389.46475 0 624900 -389.46476 -389.46476 0.31215705 -0.3920507 0.84315844 0.48536343 -389.46476 0 625000 -389.46476 -389.46476 0.0028751299 0.0030745636 0.0026901716 0.0028606544 -389.46476 0 625099 -389.46476 -389.46476 -1.9998394e-06 -2.0118731e-05 -3.316091e-05 4.7280123e-05 -389.46476 0 Loop time of 0.486144 on 1 procs for 366 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 = -389.464282375 -389.464756015 -389.464756015 Force two-norm initial, final = 0.272108 9.98494e-08 Force max component initial, final = 0.242402 5.68751e-08 Final line search alpha, max atom move = 1 5.68751e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38009 | 0.38009 | 0.38009 | 0.0 | 78.18 Neigh | 0.013946 | 0.013946 | 0.013946 | 0.0 | 2.87 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 2.22 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.09 Other | | 0.08086 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 625099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625099 -389.4333 -389.4333 118.77941 -17.548554 71.009474 302.87732 -389.4333 0 625100 -389.43335 -389.43335 -107.4061 -175.65643 -129.84323 -16.718646 -389.43335 0 625200 -389.43442 -389.43442 7.1996265 8.9102719 6.0789035 6.6097041 -389.43442 0 625300 -389.43442 -389.43442 -0.49023196 -0.16175935 -0.31172528 -0.99721123 -389.43442 0 625400 -389.43442 -389.43442 -0.037678313 -0.42076183 0.34999999 -0.042273102 -389.43442 0 625500 -389.43442 -389.43442 0.036420548 0.061684603 -0.037155305 0.084732347 -389.43442 0 625600 -389.43442 -389.43442 0.00038013743 0.00078321454 0.0040815118 -0.0037243141 -389.43442 0 625700 -389.43442 -389.43442 0.00014043625 0.0001619418 0.00028741374 -2.8046792e-05 -389.43442 0 625800 -389.43442 -389.43442 2.8063084e-06 2.1141232e-05 -5.6842989e-06 -7.0380077e-06 -389.43442 0 625900 -389.43442 -389.43442 7.181549e-09 -1.1509945e-08 3.0636408e-08 2.4181838e-09 -389.43442 0 626000 -389.43442 -389.43442 -6.4790826e-09 -2.3569561e-09 -9.4223299e-09 -7.6579619e-09 -389.43442 0 626040 -389.43442 -389.43442 -3.1514674e-09 2.807145e-10 -6.7960872e-09 -2.9390295e-09 -389.43442 0 Loop time of 1.17479 on 1 procs for 941 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 = -389.433299945 -389.434419423 -389.434419423 Force two-norm initial, final = 0.391287 1.21945e-11 Force max component initial, final = 0.364426 8.17817e-12 Final line search alpha, max atom move = 1 8.17817e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 88.30 Neigh | 0.028644 | 0.028644 | 0.028644 | 0.0 | 2.44 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 2.21 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.08 Other | | 0.08159 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626040 -389.38838 -389.38838 139.12806 12.824482 76.762091 327.7976 -389.38838 0 626100 -389.3899 -389.3899 0.45553943 -5.8661848 7.5376479 -0.30484476 -389.3899 0 626200 -389.3899 -389.3899 0.07662468 1.0448479 -0.23123991 -0.58373394 -389.3899 0 626300 -389.3899 -389.3899 0.29622877 1.2375461 -0.25235085 -0.096508922 -389.3899 0 626400 -389.3899 -389.3899 0.052965061 0.098656467 0.014942988 0.045295726 -389.3899 0 626500 -389.3899 -389.3899 3.0510727e-05 0.00024198307 -0.00020839115 5.7940259e-05 -389.3899 0 626600 -389.3899 -389.3899 6.5780524e-06 7.101386e-06 8.2699202e-06 4.362851e-06 -389.3899 0 626700 -389.3899 -389.3899 1.6608135e-08 2.3419524e-08 8.1056035e-08 -5.4651156e-08 -389.3899 0 626800 -389.3899 -389.3899 6.0210836e-09 8.660812e-09 1.4856405e-08 -5.4539666e-09 -389.3899 0 626836 -389.3899 -389.3899 -1.9266741e-09 -5.0330604e-09 4.2396308e-09 -4.9865926e-09 -389.3899 0 Loop time of 1.09542 on 1 procs for 796 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388384453 -389.389904491 -389.389904491 Force two-norm initial, final = 0.428784 1.01913e-11 Force max component initial, final = 0.394463 6.05819e-12 Final line search alpha, max atom move = 1 6.05819e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91949 | 0.91949 | 0.91949 | 0.0 | 83.94 Neigh | 0.017003 | 0.017003 | 0.017003 | 0.0 | 1.55 Comm | 0.048896 | 0.048896 | 0.048896 | 0.0 | 4.46 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.08 Other | | 0.109 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 626836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626836 -389.33426 -389.33426 108.88568 -30.867798 61.505752 296.01908 -389.33426 0 626900 -389.33575 -389.33575 -15.158214 -7.0748458 -21.636366 -16.76343 -389.33575 0 627000 -389.33575 -389.33575 0.15492826 0.053786066 -0.017905865 0.42890458 -389.33575 0 627100 -389.33575 -389.33575 -0.098198634 -0.40318747 0.20131796 -0.092726395 -389.33575 0 627200 -389.33575 -389.33575 -0.0098112025 -0.010114418 -0.011406477 -0.0079127125 -389.33575 0 627300 -389.33575 -389.33575 -2.8370012e-05 -1.8168019e-05 -5.3254729e-05 -1.3687286e-05 -389.33575 0 627400 -389.33575 -389.33575 -5.5406284e-07 -1.0228923e-06 -2.5564942e-07 -3.8364681e-07 -389.33575 0 627500 -389.33575 -389.33575 2.9057523e-09 4.6523168e-09 1.2755866e-09 2.7893536e-09 -389.33575 0 627592 -389.33575 -389.33575 -2.3201925e-09 4.7321155e-09 -6.8295712e-09 -4.8631216e-09 -389.33575 0 Loop time of 0.774638 on 1 procs for 756 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 = -389.334261969 -389.335751065 -389.335751065 Force two-norm initial, final = 0.392595 1.58342e-11 Force max component initial, final = 0.356275 8.2208e-12 Final line search alpha, max atom move = 1 8.2208e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65308 | 0.65308 | 0.65308 | 0.0 | 84.31 Neigh | 0.021046 | 0.021046 | 0.021046 | 0.0 | 2.72 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 2.64 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.07917 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 627592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627592 -389.27663 -389.27663 109.25082 -9.679975 40.442118 296.99032 -389.27663 0 627600 -389.27779 -389.27779 161.394 147.96468 126.48051 209.7368 -389.27779 0 627700 -389.27806 -389.27806 2.8705404 -0.18189593 6.9945135 1.7990035 -389.27806 0 627800 -389.27807 -389.27807 0.61472882 0.31095882 1.1395117 0.39371595 -389.27807 0 627900 -389.27807 -389.27807 0.82037498 0.63504142 -0.032840602 1.8589241 -389.27807 0 628000 -389.27807 -389.27807 -0.024950519 0.026099226 -0.17608264 0.075131861 -389.27807 0 628100 -389.27807 -389.27807 -0.0071797552 -0.0041842899 -0.0077570198 -0.0095979558 -389.27807 0 628200 -389.27807 -389.27807 -0.00081035817 -0.00094973836 -0.00099904726 -0.0004822889 -389.27807 0 628300 -389.27807 -389.27807 8.9325128e-08 -5.8565351e-05 0.00011693046 -5.8097136e-05 -389.27807 0 628319 -389.27807 -389.27807 -0.0012985993 -0.0013362277 -0.0012650419 -0.0012945284 -389.27807 0 Loop time of 0.784025 on 1 procs for 727 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 = -389.276629956 -389.27806753 -389.27806753 Force two-norm initial, final = 0.386317 2.71058e-06 Force max component initial, final = 0.357486 1.6087e-06 Final line search alpha, max atom move = 1 1.6087e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65576 | 0.65576 | 0.65576 | 0.0 | 83.64 Neigh | 0.039234 | 0.039234 | 0.039234 | 0.0 | 5.00 Comm | 0.020923 | 0.020923 | 0.020923 | 0.0 | 2.67 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.10 Other | | 0.06706 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 628319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628319 -389.22261 -389.22261 154.22625 92.426442 18.237628 352.01469 -389.22261 0 628400 -389.22409 -389.22409 -5.6255451 -8.763361 -3.7882922 -4.3249821 -389.22409 0 628500 -389.2241 -389.2241 0.40209921 -0.35136686 0.62276283 0.93490165 -389.2241 0 628600 -389.22411 -389.22411 0.48648364 0.17286765 1.3182727 -0.031689468 -389.22411 0 628700 -389.22411 -389.22411 -0.013123792 -0.014685426 0.017769883 -0.042455832 -389.22411 0 628784 -389.22411 -389.22411 -0.0086165822 -0.0064211236 -0.010125125 -0.0093034981 -389.22411 0 Loop time of 0.445797 on 1 procs for 465 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 = -389.222606567 -389.224105457 -389.224105457 Force two-norm initial, final = 0.457426 1.86057e-05 Force max component initial, final = 0.423774 1.21937e-05 Final line search alpha, max atom move = 1 1.21937e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3531 | 0.3531 | 0.3531 | 0.0 | 79.21 Neigh | 0.03284 | 0.03284 | 0.03284 | 0.0 | 7.37 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 3.35 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04428 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628784 -389.17735 -389.17735 167.2453 132.68272 12.284117 356.76906 -389.17735 0 628800 -389.17829 -389.17829 12.299142 6.0830389 17.625688 13.188698 -389.17829 0 628900 -389.17848 -389.17848 -0.36028213 -0.69469004 1.4357929 -1.8219493 -389.17848 0 629000 -389.17848 -389.17848 0.024074123 0.033452946 -0.0037471257 0.042516549 -389.17848 0 629100 -389.17848 -389.17848 0.00010969473 -0.00018115561 0.00079435144 -0.00028411163 -389.17848 0 629200 -389.17848 -389.17848 -7.6036477e-07 -6.1515084e-07 -6.5190678e-07 -1.0140367e-06 -389.17848 0 629300 -389.17848 -389.17848 -4.7691125e-09 -5.2139623e-09 -6.3130594e-09 -2.7803158e-09 -389.17848 0 629362 -389.17848 -389.17848 3.0084411e-09 5.5037771e-09 3.5337267e-09 -1.2180526e-11 -389.17848 0 Loop time of 0.651144 on 1 procs for 578 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 = -389.177347574 -389.178477879 -389.178477879 Force two-norm initial, final = 0.469039 8.41916e-12 Force max component initial, final = 0.429582 6.62763e-12 Final line search alpha, max atom move = 1 6.62763e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50463 | 0.50463 | 0.50463 | 0.0 | 77.50 Neigh | 0.03879 | 0.03879 | 0.03879 | 0.0 | 5.96 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 2.33 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.0919 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629362 -389.14328 -389.14328 161.09356 133.0583 14.340589 335.88179 -389.14328 0 629400 -389.14396 -389.14396 0.8024346 -6.5860597 0.79457632 8.1987872 -389.14396 0 629500 -389.14403 -389.14403 -0.75236703 -1.2505794 -0.17495828 -0.83156342 -389.14403 0 629600 -389.14403 -389.14403 0.049652091 0.037143699 -0.053545679 0.16535825 -389.14403 0 629700 -389.14403 -389.14403 -0.30302586 -0.26803189 -0.2750934 -0.36595228 -389.14403 0 629800 -389.14403 -389.14403 -0.028555324 -0.029053924 -0.0264169 -0.030195147 -389.14403 0 629900 -389.14403 -389.14403 -9.4605267e-06 2.0015896e-05 0.00030418458 -0.00035258206 -389.14403 0 630000 -389.14403 -389.14403 8.6901109e-06 2.2175178e-05 -1.0465952e-05 1.4361106e-05 -389.14403 0 630100 -389.14403 -389.14403 -9.052449e-07 -8.5481525e-07 -8.5012677e-07 -1.0107927e-06 -389.14403 0 630168 -389.14403 -389.14403 6.8638926e-09 1.1013448e-08 2.413226e-08 -1.4554031e-08 -389.14403 0 Loop time of 1.02207 on 1 procs for 806 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 = -389.143279634 -389.144026492 -389.144026492 Force two-norm initial, final = 0.440615 3.81592e-11 Force max component initial, final = 0.404521 2.90756e-11 Final line search alpha, max atom move = 1 2.90756e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84503 | 0.84503 | 0.84503 | 0.0 | 82.68 Neigh | 0.030342 | 0.030342 | 0.030342 | 0.0 | 2.97 Comm | 0.041136 | 0.041136 | 0.041136 | 0.0 | 4.02 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.04 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.08 Other | | 0.1043 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 630168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630168 -389.12029 -389.12029 172.95903 146.44528 25.578116 346.85368 -389.12029 0 630200 -389.12091 -389.12091 48.158738 56.153689 47.332641 40.989883 -389.12091 0 630300 -389.12096 -389.12096 1.1054378 1.0482388 -1.8133528 4.0814275 -389.12096 0 630400 -389.12096 -389.12096 0.18888137 0.20530406 0.17111098 0.19022907 -389.12096 0 630500 -389.12096 -389.12096 0.00052225794 0.00018864382 0.00058881745 0.00078931255 -389.12096 0 630538 -389.12096 -389.12096 -2.5184611e-05 -1.9869938e-05 -2.3872533e-05 -3.1811361e-05 -389.12096 0 Loop time of 0.645822 on 1 procs for 370 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 = -389.120290475 -389.120959203 -389.120959203 Force two-norm initial, final = 0.457892 7.36742e-08 Force max component initial, final = 0.417823 3.83172e-08 Final line search alpha, max atom move = 1 3.83172e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51684 | 0.51684 | 0.51684 | 0.0 | 80.03 Neigh | 0.058816 | 0.058816 | 0.058816 | 0.0 | 9.11 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 3.60 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.06 Other | | 0.04643 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 630538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630538 -389.10666 -389.10666 161.36628 95.66744 31.062335 357.36907 -389.10666 0 630600 -389.10726 -389.10726 -5.5850032 12.87761 -1.0648282 -28.567791 -389.10726 0 630700 -389.1073 -389.1073 0.42141806 0.20051289 -0.2423053 1.3060466 -389.1073 0 630800 -389.1073 -389.1073 -0.0041874018 -0.0072053678 -0.0040827116 -0.0012741261 -389.1073 0 630900 -389.1073 -389.1073 -0.00061278105 -0.00030722926 -0.00042712768 -0.0011039862 -389.1073 0 631000 -389.1073 -389.1073 -2.8633836e-07 -3.0921259e-07 -2.7290469e-07 -2.768978e-07 -389.1073 0 631081 -389.1073 -389.1073 9.0071584e-10 6.3279011e-10 5.5010926e-11 2.0143465e-09 -389.1073 0 Loop time of 0.518527 on 1 procs for 543 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 = -389.10666275 -389.10730261 -389.10730261 Force two-norm initial, final = 0.449672 3.82912e-12 Force max component initial, final = 0.430585 2.42671e-12 Final line search alpha, max atom move = 1 2.42671e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40784 | 0.40784 | 0.40784 | 0.0 | 78.65 Neigh | 0.038375 | 0.038375 | 0.038375 | 0.0 | 7.40 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 4.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.10 Other | | 0.04823 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15503 ave 15503 max 15503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15503 Ave neighs/atom = 133.647 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 : 631081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631081 -389.10204 -389.10204 138.91501 27.054555 33.111659 356.57882 -389.10204 0 631100 -389.10248 -389.10248 -66.355128 -81.087236 -52.237301 -65.740846 -389.10248 0 631200 -389.10266 -389.10266 8.2302696 10.452723 18.965259 -4.7271731 -389.10266 0 631300 -389.10266 -389.10266 -0.35724854 -1.4788799 -1.170078 1.5772123 -389.10266 0 631400 -389.10266 -389.10266 0.0799757 0.045685386 0.065712571 0.12852914 -389.10266 0 631500 -389.10266 -389.10266 0.010885518 0.0095846294 0.012357033 0.010714891 -389.10266 0 631600 -389.10266 -389.10266 -1.5441848e-05 -4.0230182e-05 -6.2862441e-05 5.6767079e-05 -389.10266 0 631700 -389.10266 -389.10266 -1.2412597e-06 3.6926976e-07 1.6565652e-05 -2.0658701e-05 -389.10266 0 631800 -389.10266 -389.10266 -3.8638805e-07 -3.9360646e-07 -3.6808966e-07 -3.9746805e-07 -389.10266 0 631841 -389.10266 -389.10266 3.3798114e-08 -1.9851425e-07 2.5764583e-08 2.7414401e-07 -389.10266 0 Loop time of 0.593979 on 1 procs for 760 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 = -389.102043735 -389.102663396 -389.102663396 Force two-norm initial, final = 0.434782 4.10808e-10 Force max component initial, final = 0.429722 3.30315e-10 Final line search alpha, max atom move = 1 3.30315e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48091 | 0.48091 | 0.48091 | 0.0 | 80.96 Neigh | 0.034459 | 0.034459 | 0.034459 | 0.0 | 5.80 Comm | 0.020941 | 0.020941 | 0.020941 | 0.0 | 3.53 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.11 Other | | 0.05682 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 631841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631841 -389.10784 -389.10784 122.7428 -6.3845352 46.302672 328.31028 -389.10784 0 631900 -389.10832 -389.10832 5.3589942 -8.4700708 12.499464 12.047589 -389.10832 0 632000 -389.10836 -389.10836 -0.34860435 0.39512871 -2.2953209 0.8543791 -389.10836 0 632100 -389.10836 -389.10836 -0.0084832318 -0.0042332241 0.28918332 -0.31039979 -389.10836 0 632200 -389.10836 -389.10836 0.03644377 0.27335791 -0.16999353 0.0059669282 -389.10836 0 632300 -389.10836 -389.10836 7.3854637e-05 0.00055312282 0.00067360421 -0.0010051631 -389.10836 0 632400 -389.10836 -389.10836 6.8012125e-05 6.4578528e-05 7.9832446e-05 5.9625401e-05 -389.10836 0 632500 -389.10836 -389.10836 9.5222529e-07 1.6505124e-06 -8.2585238e-07 2.0320159e-06 -389.10836 0 632600 -389.10836 -389.10836 -9.3778386e-09 -9.2051115e-09 -1.0890865e-08 -8.0375391e-09 -389.10836 0 632652 -389.10836 -389.10836 9.1639644e-09 3.5862308e-09 8.092319e-09 1.5813344e-08 -389.10836 0 Loop time of 0.935828 on 1 procs for 811 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 = -389.107837885 -389.10836117 -389.10836117 Force two-norm initial, final = 0.401359 2.38511e-11 Force max component initial, final = 0.395728 1.90569e-11 Final line search alpha, max atom move = 1 1.90569e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76392 | 0.76392 | 0.76392 | 0.0 | 81.63 Neigh | 0.063364 | 0.063364 | 0.063364 | 0.0 | 6.77 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 2.35 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.08 Other | | 0.08569 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 632652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632652 -389.12461 -389.12461 78.546898 -64.856008 64.629743 235.86696 -389.12461 0 632700 -389.12489 -389.12489 -1.9219351 -2.2593589 12.496733 -16.00318 -389.12489 0 632800 -389.12491 -389.12491 -2.6195903 -1.2229699 -2.751253 -3.8845481 -389.12491 0 632900 -389.12491 -389.12491 -0.087682145 -0.087307316 0.10302346 -0.27876258 -389.12491 0 633000 -389.12491 -389.12491 -0.012336648 0.24122306 -0.080070496 -0.19816251 -389.12491 0 633100 -389.12491 -389.12491 -0.00041877504 -0.00051553058 -0.00021775199 -0.00052304253 -389.12491 0 633200 -389.12491 -389.12491 -3.1383735e-06 -2.4059323e-05 1.2372706e-05 2.2714965e-06 -389.12491 0 633300 -389.12491 -389.12491 -5.5309673e-09 7.2756059e-09 -1.110583e-08 -1.2762677e-08 -389.12491 0 633337 -389.12491 -389.12491 -8.3751608e-10 -8.6795808e-10 -1.3628528e-09 -2.817374e-10 -389.12491 0 Loop time of 0.722142 on 1 procs for 685 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 = -389.124614015 -389.124910852 -389.124910852 Force two-norm initial, final = 0.307389 3.06062e-12 Force max component initial, final = 0.28435 1.64315e-12 Final line search alpha, max atom move = 1 1.64315e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57828 | 0.57828 | 0.57828 | 0.0 | 80.08 Neigh | 0.034959 | 0.034959 | 0.034959 | 0.0 | 4.84 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 2.75 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.08829 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633337 -389.14915 -389.14915 27.171841 -113.42736 74.461826 120.48106 -389.14915 0 633400 -389.14944 -389.14944 -6.2142873 -6.4704142 -6.1209649 -6.051483 -389.14944 0 633500 -389.14944 -389.14944 0.014330438 0.020066365 0.022164522 0.0007604266 -389.14944 0 633600 -389.14944 -389.14944 0.0005208511 0.0018479141 -0.00026879865 -1.6562151e-05 -389.14944 0 633680 -389.14944 -389.14944 0.000143941 0.00014392103 0.00014447188 0.00014343008 -389.14944 0 Loop time of 0.518198 on 1 procs for 343 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 = -389.149148487 -389.149438508 -389.149438508 Force two-norm initial, final = 0.227165 3.49363e-07 Force max component initial, final = 0.145261 1.74173e-07 Final line search alpha, max atom move = 1 1.74173e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43362 | 0.43362 | 0.43362 | 0.0 | 83.68 Neigh | 0.012782 | 0.012782 | 0.012782 | 0.0 | 2.47 Comm | 0.0092425 | 0.0092425 | 0.0092425 | 0.0 | 1.78 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.06 Other | | 0.06215 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 633680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633680 -389.17967 -389.17967 -13.929727 -126.32961 75.560417 8.9800078 -389.17967 0 633700 -389.1802 -389.1802 -1.0995312 -1.374454 -3.1971243 1.2729847 -389.1802 0 633800 -389.18021 -389.18021 -0.0018572815 0.031465205 0.00015164787 -0.037188697 -389.18021 0 633900 -389.18021 -389.18021 3.3035117e-06 -0.00030354253 -0.00055576803 0.0008692211 -389.18021 0 634000 -389.18021 -389.18021 5.8615408e-06 4.7198392e-06 2.6029742e-05 -1.3164959e-05 -389.18021 0 634100 -389.18021 -389.18021 4.0018823e-09 -2.9345202e-08 7.2960528e-09 3.4054796e-08 -389.18021 0 634200 -389.18021 -389.18021 9.9335579e-09 -9.6887361e-09 -8.0560618e-09 4.7545472e-08 -389.18021 0 634300 -389.18021 -389.18021 2.7053551e-09 1.8062348e-09 3.0173572e-09 3.2924734e-09 -389.18021 0 634305 -389.18021 -389.18021 -2.1244236e-09 -3.6762358e-09 -8.8332411e-10 -1.813711e-09 -389.18021 0 Loop time of 0.871069 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 = -389.179665112 -389.180207004 -389.180207004 Force two-norm initial, final = 0.197187 5.16126e-12 Force max component initial, final = 0.152317 4.43328e-12 Final line search alpha, max atom move = 1 4.43328e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72274 | 0.72274 | 0.72274 | 0.0 | 82.97 Neigh | 0.026502 | 0.026502 | 0.026502 | 0.0 | 3.04 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 1.87 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.07 Other | | 0.1048 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634305 -389.21489 -389.21489 -51.844415 -121.25623 60.710256 -94.987273 -389.21489 0 634400 -389.21579 -389.21579 1.0640409 1.6938759 1.3995472 0.098699709 -389.21579 0 634500 -389.21579 -389.21579 0.3374994 0.58044007 0.40261407 0.029444047 -389.21579 0 634600 -389.21579 -389.21579 0.19196221 0.31398789 -0.057113434 0.31901216 -389.21579 0 634700 -389.21579 -389.21579 0.096329228 0.081051673 0.10008134 0.10785467 -389.21579 0 634800 -389.21579 -389.21579 -0.00010647395 0.0053642258 -0.0092534145 0.0035697668 -389.21579 0 634900 -389.21579 -389.21579 -1.8745579e-05 -8.9049447e-06 -3.6393704e-05 -1.0938088e-05 -389.21579 0 635000 -389.21579 -389.21579 -1.0026715e-07 -5.2176864e-07 8.2922658e-07 -6.0825938e-07 -389.21579 0 635087 -389.21579 -389.21579 1.0893259e-09 1.2320712e-09 -4.6162505e-10 2.4975316e-09 -389.21579 0 Loop time of 1.08304 on 1 procs for 782 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 = -389.214886616 -389.21579254 -389.21579254 Force two-norm initial, final = 0.223948 1.19819e-11 Force max component initial, final = 0.146192 3.01115e-12 Final line search alpha, max atom move = 1 3.01115e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94613 | 0.94613 | 0.94613 | 0.0 | 87.36 Neigh | 0.011492 | 0.011492 | 0.011492 | 0.0 | 1.06 Comm | 0.036413 | 0.036413 | 0.036413 | 0.0 | 3.36 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.07 Other | | 0.08807 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 635087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635087 -389.25136 -389.25136 -67.761301 -91.237005 32.618889 -144.66579 -389.25136 0 635100 -389.25219 -389.25219 -6.2249329 -8.205925 -3.4722663 -6.9966073 -389.25219 0 635200 -389.25228 -389.25228 -1.2470503 -0.39568095 -2.1006411 -1.2448289 -389.25228 0 635300 -389.25228 -389.25228 -1.1528227 -1.4681474 -0.91451795 -1.0758027 -389.25228 0 635400 -389.25228 -389.25228 -0.00010221032 0.0023575363 -0.0034918133 0.00082764606 -389.25228 0 635500 -389.25228 -389.25228 -2.0235055e-08 -1.3456003e-05 2.3979793e-06 1.0997319e-05 -389.25228 0 635600 -389.25228 -389.25228 -8.2917541e-08 -8.5314645e-08 -7.3864928e-08 -8.9573049e-08 -389.25228 0 635678 -389.25228 -389.25228 -8.1607098e-09 -8.9449801e-09 -1.0194499e-08 -5.3426502e-09 -389.25228 0 Loop time of 0.77119 on 1 procs for 591 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 = -389.251361109 -389.252282506 -389.252282506 Force two-norm initial, final = 0.229922 1.7736e-11 Force max component initial, final = 0.174395 1.22858e-11 Final line search alpha, max atom move = 1 1.22858e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.642 | 0.642 | 0.642 | 0.0 | 83.25 Neigh | 0.041725 | 0.041725 | 0.041725 | 0.0 | 5.41 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 4.06 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.07 Other | | 0.05543 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 635678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635678 -389.28554 -389.28554 -70.859321 -52.179033 3.5559309 -163.95486 -389.28554 0 635700 -389.28618 -389.28618 -13.45257 -25.055929 -6.9732258 -8.3285536 -389.28618 0 635800 -389.28625 -389.28625 7.4610557 16.619413 7.5187616 -1.7550077 -389.28625 0 635900 -389.28626 -389.28626 3.7447157 0.67503762 3.1076385 7.4514709 -389.28626 0 636000 -389.28626 -389.28626 -0.44169304 -0.78562501 -0.66593005 0.12647594 -389.28626 0 636100 -389.28626 -389.28626 0.0032299055 0.0055805008 -0.0014329241 0.0055421399 -389.28626 0 636200 -389.28626 -389.28626 0.012396366 0.012662819 0.013371741 0.011154539 -389.28626 0 636300 -389.28626 -389.28626 1.093549e-05 -8.6705471e-05 0.00022223874 -0.0001027268 -389.28626 0 636400 -389.28626 -389.28626 -1.095415e-05 -6.6883083e-06 -7.340082e-06 -1.8834059e-05 -389.28626 0 636500 -389.28626 -389.28626 -2.1976957e-08 -2.5362152e-08 -2.162365e-08 -1.894507e-08 -389.28626 0 636564 -389.28626 -389.28626 -1.2233408e-09 -1.4949038e-09 -1.4092273e-09 -7.6589133e-10 -389.28626 0 Loop time of 1.46298 on 1 procs for 886 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 = -389.285542701 -389.286264986 -389.286264986 Force two-norm initial, final = 0.220376 7.46528e-12 Force max component initial, final = 0.197618 1.80155e-12 Final line search alpha, max atom move = 1 1.80155e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 76.10 Neigh | 0.1632 | 0.1632 | 0.1632 | 0.0 | 11.16 Comm | 0.046715 | 0.046715 | 0.046715 | 0.0 | 3.19 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.013611 | 0.013611 | 0.013611 | 0.0 | 0.93 Other | | 0.1259 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 157 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 : 636564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636564 -389.3134 -389.3134 -38.324297 32.052605 -6.2892157 -140.73628 -389.3134 0 636600 -389.3137 -389.3137 0.60218692 0.65419566 0.97097018 0.18139494 -389.3137 0 636700 -389.31373 -389.31373 -0.10676151 0.09626879 0.25164453 -0.66819786 -389.31373 0 636800 -389.31373 -389.31373 0.4797297 0.39594699 0.48452839 0.55871372 -389.31373 0 636900 -389.31373 -389.31373 -0.020272459 -0.026596564 -0.04902213 0.014801317 -389.31373 0 636991 -389.31373 -389.31373 -0.0014223061 -0.0012742647 -0.0016013075 -0.0013913461 -389.31373 0 Loop time of 0.731921 on 1 procs for 427 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 = -389.313396236 -389.313727514 -389.313727514 Force two-norm initial, final = 0.179311 2.98752e-06 Force max component initial, final = 0.169605 1.92951e-06 Final line search alpha, max atom move = 1 1.92951e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58874 | 0.58874 | 0.58874 | 0.0 | 80.44 Neigh | 0.04247 | 0.04247 | 0.04247 | 0.0 | 5.80 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 1.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.06 Other | | 0.0882 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 636991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636991 -389.32998 -389.32998 -2.6487995 109.4699 -3.7543644 -113.66193 -389.32998 0 637000 -389.33005 -389.33005 -61.091989 -53.465365 -62.338012 -67.472591 -389.33005 0 637100 -389.33009 -389.33009 -1.570458 -1.5975847 -1.5012301 -1.6125592 -389.33009 0 637200 -389.33009 -389.33009 0.00044287054 0.0040780399 -0.0094869077 0.0067374794 -389.33009 0 637300 -389.33009 -389.33009 -0.0025002132 -0.00073675503 -0.006633377 -0.0001305075 -389.33009 0 637400 -389.33009 -389.33009 -7.09502e-08 -2.1833558e-07 2.0496064e-07 -1.9947566e-07 -389.33009 0 637444 -389.33009 -389.33009 -2.9266346e-09 5.5305203e-09 3.5189197e-08 -4.9499622e-08 -389.33009 0 Loop time of 0.751874 on 1 procs for 453 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 = -389.329978168 -389.330091461 -389.330091461 Force two-norm initial, final = 0.19078 2.76793e-10 Force max component initial, final = 0.136963 6.28151e-11 Final line search alpha, max atom move = 1 6.28151e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62927 | 0.62927 | 0.62927 | 0.0 | 83.69 Neigh | 0.025694 | 0.025694 | 0.025694 | 0.0 | 3.42 Comm | 0.012309 | 0.012309 | 0.012309 | 0.0 | 1.64 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.06 Other | | 0.08399 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 637444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637444 -389.33089 -389.33089 15.718308 147.56851 0.80534484 -101.21893 -389.33089 0 637500 -389.33098 -389.33098 0.57378013 0.075152284 0.56204869 1.0841394 -389.33098 0 637600 -389.33098 -389.33098 0.62380114 0.8334838 0.32282051 0.71509913 -389.33098 0 637700 -389.33098 -389.33098 0.28027401 0.30538886 0.4456524 0.089780777 -389.33098 0 637800 -389.33098 -389.33098 0.25068556 0.23566169 0.54469634 -0.028301345 -389.33098 0 637900 -389.33098 -389.33098 -0.033911526 -0.061303409 -0.027340234 -0.013090937 -389.33098 0 638000 -389.33098 -389.33098 1.6201824e-05 -0.00014476093 0.00038392856 -0.00019056215 -389.33098 0 638070 -389.33098 -389.33098 1.4743817e-06 1.5047314e-06 1.6333294e-06 1.2850842e-06 -389.33098 0 Loop time of 0.543115 on 1 procs for 626 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 = -389.330891081 -389.330983882 -389.330983882 Force two-norm initial, final = 0.216837 3.77733e-09 Force max component initial, final = 0.177815 1.96817e-09 Final line search alpha, max atom move = 1 1.96817e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45224 | 0.45224 | 0.45224 | 0.0 | 83.27 Neigh | 0.0095654 | 0.0095654 | 0.0095654 | 0.0 | 1.76 Comm | 0.030576 | 0.030576 | 0.030576 | 0.0 | 5.63 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.11 Other | | 0.05002 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 638070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638070 -389.31317 -389.31317 17.007974 121.2631 6.5262719 -76.765452 -389.31317 0 638100 -389.31336 -389.31336 -6.8101182 -17.903629 1.8278247 -4.3545504 -389.31336 0 638200 -389.31336 -389.31336 -0.43907417 -0.65672055 -0.44341192 -0.21709005 -389.31336 0 638300 -389.31336 -389.31336 -0.19754334 -0.23220756 0.021279173 -0.38170162 -389.31336 0 638400 -389.31336 -389.31336 -0.099049029 -0.016460838 -0.34052703 0.059840784 -389.31336 0 638500 -389.31336 -389.31336 -0.03115542 -0.023988488 -0.032541049 -0.036936723 -389.31336 0 638600 -389.31336 -389.31336 -8.8689108e-06 -1.2656162e-05 -9.5572607e-06 -4.3933096e-06 -389.31336 0 638700 -389.31336 -389.31336 -1.4242355e-07 -1.6908089e-07 -5.8802294e-08 -1.9938747e-07 -389.31336 0 638748 -389.31336 -389.31336 -5.7851892e-07 -5.2236571e-07 -6.1190893e-07 -6.0128214e-07 -389.31336 0 Loop time of 1.1913 on 1 procs for 678 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 = -389.313166286 -389.313363366 -389.313363366 Force two-norm initial, final = 0.180793 1.2115e-09 Force max component initial, final = 0.146119 7.37356e-10 Final line search alpha, max atom move = 1 7.37356e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99555 | 0.99555 | 0.99555 | 0.0 | 83.57 Neigh | 0.023963 | 0.023963 | 0.023963 | 0.0 | 2.01 Comm | 0.035416 | 0.035416 | 0.035416 | 0.0 | 2.97 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.07 Other | | 0.1354 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 638748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638748 -389.27481 -389.27481 34.900718 76.045504 3.8684877 24.788164 -389.27481 0 638800 -389.27552 -389.27552 -0.040172837 -0.18487725 0.40083936 -0.33648062 -389.27552 0 638900 -389.27552 -389.27552 0.057172032 0.067323821 0.019652995 0.084539279 -389.27552 0 639000 -389.27552 -389.27552 2.2154148e-05 5.672881e-05 -5.6931757e-06 1.542681e-05 -389.27552 0 639100 -389.27552 -389.27552 1.675293e-08 1.4145352e-07 1.1844362e-07 -2.0963835e-07 -389.27552 0 639200 -389.27552 -389.27552 -8.3755522e-08 -1.0238897e-07 -1.5311565e-07 4.2380537e-09 -389.27552 0 639280 -389.27552 -389.27552 1.3702643e-09 -9.5050324e-10 -1.231892e-10 5.1844852e-09 -389.27552 0 Loop time of 0.840637 on 1 procs for 532 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 = -389.274805671 -389.27552487 -389.27552487 Force two-norm initial, final = 0.142759 1.00774e-11 Force max component initial, final = 0.0916355 6.24778e-12 Final line search alpha, max atom move = 1 6.24778e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71545 | 0.71545 | 0.71545 | 0.0 | 85.11 Neigh | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.25 Comm | 0.04962 | 0.04962 | 0.04962 | 0.0 | 5.90 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.06 Other | | 0.07279 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 639280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639280 -389.21633 -389.21633 41.9967 14.137081 -4.5821614 116.43518 -389.21633 0 639300 -389.21779 -389.21779 13.188775 12.155388 10.484949 16.925989 -389.21779 0 639400 -389.21781 -389.21781 0.031610558 0.16174648 0.069800599 -0.1367154 -389.21781 0 639500 -389.21781 -389.21781 -0.15457513 -0.27306879 -0.21118805 0.020531446 -389.21781 0 639600 -389.21781 -389.21781 0.046422619 0.037953016 0.03940593 0.061908912 -389.21781 0 639639 -389.21781 -389.21781 0.0011817273 0.0016388544 0.001655516 0.00025081158 -389.21781 0 Loop time of 0.646467 on 1 procs for 359 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 = -389.216332258 -389.217810522 -389.217810522 Force two-norm initial, final = 0.206655 4.74466e-06 Force max component initial, final = 0.140313 1.99509e-06 Final line search alpha, max atom move = 1 1.99509e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53065 | 0.53065 | 0.53065 | 0.0 | 82.08 Neigh | 0.028659 | 0.028659 | 0.028659 | 0.0 | 4.43 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 4.11 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.06 Other | | 0.06007 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 639639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639639 -389.14044 -389.14044 25.926764 -76.342915 -23.553417 177.67662 -389.14044 0 639700 -389.14255 -389.14255 1.255691 -2.0500834 1.2832719 4.5338844 -389.14255 0 639800 -389.14256 -389.14256 -0.67755743 -1.6249936 0.5253347 -0.93301338 -389.14256 0 639900 -389.14256 -389.14256 -0.19298487 -0.028787447 -0.41168387 -0.1384833 -389.14256 0 640000 -389.14256 -389.14256 0.012259408 0.013212117 0.017234627 0.006331479 -389.14256 0 640100 -389.14256 -389.14256 0.00092453153 0.00075050515 -0.00053684961 0.002559939 -389.14256 0 640200 -389.14256 -389.14256 -7.6174477e-07 1.6376274e-05 -1.8248085e-06 -1.68367e-05 -389.14256 0 640300 -389.14256 -389.14256 -8.0175493e-07 -9.8823199e-07 -7.2770094e-07 -6.8933186e-07 -389.14256 0 640344 -389.14256 -389.14256 -4.4279902e-09 -1.5913368e-09 -9.5036668e-09 -2.1889671e-09 -389.14256 0 Loop time of 1.2856 on 1 procs for 705 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 = -389.14044139 -389.142556109 -389.142556109 Force two-norm initial, final = 0.296132 1.56623e-11 Force max component initial, final = 0.214128 1.14534e-11 Final line search alpha, max atom move = 1 1.14534e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 85.91 Neigh | 0.0071979 | 0.0071979 | 0.0071979 | 0.0 | 0.56 Comm | 0.03305 | 0.03305 | 0.03305 | 0.0 | 2.57 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.07 Other | | 0.1398 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 640344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640344 -389.05143 -389.05143 19.652565 -133.84562 -47.32866 240.13197 -389.05143 0 640400 -389.05419 -389.05419 4.8317936 -5.9953025 14.102234 6.3884487 -389.05419 0 640500 -389.0542 -389.0542 -0.032466502 0.078716693 0.066105093 -0.24222129 -389.0542 0 640600 -389.0542 -389.0542 -0.069402021 0.0041097849 -0.39604351 0.18372766 -389.0542 0 640700 -389.0542 -389.0542 0.0074049516 -0.010574911 0.033417494 -0.0006277275 -389.0542 0 640800 -389.0542 -389.0542 -0.0025390415 -0.0022169049 -0.0034407625 -0.0019594571 -389.0542 0 640900 -389.0542 -389.0542 2.6673349e-06 1.875639e-06 1.3922079e-05 -7.7957131e-06 -389.0542 0 641000 -389.0542 -389.0542 -2.149109e-08 -3.4050718e-07 4.3048968e-09 2.7172901e-07 -389.0542 0 641100 -389.0542 -389.0542 2.5496548e-08 2.4222641e-08 2.5674404e-08 2.6592598e-08 -389.0542 0 641155 -389.0542 -389.0542 -1.6940005e-08 -3.2422369e-08 -1.3194706e-08 -5.2029388e-09 -389.0542 0 Loop time of 1.05919 on 1 procs for 811 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 = -389.051428714 -389.054195883 -389.054195883 Force two-norm initial, final = 0.392982 4.37168e-11 Force max component initial, final = 0.289409 3.90871e-11 Final line search alpha, max atom move = 1 3.90871e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84856 | 0.84856 | 0.84856 | 0.0 | 80.11 Neigh | 0.059855 | 0.059855 | 0.059855 | 0.0 | 5.65 Comm | 0.023893 | 0.023893 | 0.023893 | 0.0 | 2.26 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.017045 | 0.017045 | 0.017045 | 0.0 | 1.61 Other | | 0.1097 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641155 -388.95628 -388.95628 54.888397 -131.62016 -53.088573 349.37392 -388.95628 0 641200 -388.96007 -388.96007 -0.69125112 13.63945 -3.2732484 -12.439955 -388.96007 0 641300 -388.96013 -388.96013 -2.4252378 -2.1660363 -0.31794206 -4.7917349 -388.96013 0 641400 -388.96013 -388.96013 -0.50058724 0.62726091 -1.4098189 -0.71920369 -388.96013 0 641500 -388.96013 -388.96013 -0.11956912 -0.11302466 -0.21849542 -0.027187278 -388.96013 0 641600 -388.96013 -388.96013 -1.4223423e-06 2.7962576e-05 -1.6372158e-05 -1.5857444e-05 -388.96013 0 641700 -388.96013 -388.96013 -6.2178868e-07 2.5148378e-06 -4.3785769e-06 -1.6269477e-09 -388.96013 0 641780 -388.96013 -388.96013 -3.2408165e-06 -3.5249711e-06 -2.8847618e-06 -3.3127166e-06 -388.96013 0 Loop time of 0.776425 on 1 procs for 625 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 = -388.956278915 -388.960127927 -388.960127927 Force two-norm initial, final = 0.508614 6.8013e-09 Force max component initial, final = 0.421092 4.25023e-09 Final line search alpha, max atom move = 1 4.25023e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62461 | 0.62461 | 0.62461 | 0.0 | 80.45 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 5.21 Comm | 0.016821 | 0.016821 | 0.016821 | 0.0 | 2.17 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.08 Other | | 0.09384 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 641780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641780 -388.92516 -388.92516 123.6728 52.05377 -26.287411 345.25206 -388.92516 0 641800 -388.92622 -388.92622 -5.6543078 -5.4172599 11.840698 -23.386361 -388.92622 0 641900 -388.92638 -388.92638 0.18877276 0.24727793 0.18051955 0.13852081 -388.92638 0 642000 -388.92638 -388.92638 0.12461328 0.076196208 0.27603844 0.021605203 -388.92638 0 642100 -388.92638 -388.92638 0.065514427 0.14425707 0.050835514 0.0014506946 -388.92638 0 642200 -388.92638 -388.92638 -0.0001244773 0.001115603 0.0015522863 -0.0030413212 -388.92638 0 642300 -388.92638 -388.92638 -8.3531213e-05 -2.1152982e-05 -0.00015413625 -7.5304402e-05 -388.92638 0 642400 -388.92638 -388.92638 -2.3604344e-08 -1.5658928e-08 -3.097747e-08 -2.4176633e-08 -388.92638 0 642500 -388.92638 -388.92638 -5.4117653e-09 8.4567051e-09 2.468198e-09 -2.7160199e-08 -388.92638 0 642534 -388.92638 -388.92638 -5.1076433e-09 -5.7773931e-09 -5.6955841e-09 -3.8499526e-09 -388.92638 0 Loop time of 1.06683 on 1 procs for 754 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 = -388.925162583 -388.926376818 -388.926376818 Force two-norm initial, final = 0.43243 1.18286e-11 Force max component initial, final = 0.416188 6.96633e-12 Final line search alpha, max atom move = 1 6.96633e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91596 | 0.91596 | 0.91596 | 0.0 | 85.86 Neigh | 0.035992 | 0.035992 | 0.035992 | 0.0 | 3.37 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 2.89 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.07 Other | | 0.08316 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642534 -388.8308 -388.8308 120.13591 -54.55472 -39.418587 454.38104 -388.8308 0 642600 -388.83559 -388.83559 11.08413 51.189095 -1.5546978 -16.382007 -388.83559 0 642700 -388.83568 -388.83568 -0.22418036 -0.045475668 -0.2209047 -0.40616071 -388.83568 0 642800 -388.83568 -388.83568 -0.45150938 0.039888095 -0.46083675 -0.93357948 -388.83568 0 642900 -388.83568 -388.83568 0.034566357 -0.28346086 0.329785 0.057374925 -388.83568 0 643000 -388.83568 -388.83568 8.5222025e-05 -0.00049533412 0.0042681941 -0.0035171939 -388.83568 0 643100 -388.83568 -388.83568 3.942582e-05 -4.4835678e-05 3.2948387e-05 0.00013016475 -388.83568 0 643200 -388.83568 -388.83568 -6.0054492e-05 -1.635826e-05 -4.0964766e-05 -0.00012284045 -388.83568 0 643300 -388.83568 -388.83568 -2.0383422e-09 4.7333363e-09 3.1325915e-09 -1.3980954e-08 -388.83568 0 643400 -388.83568 -388.83568 -1.2804613e-08 -1.3126117e-08 -1.1389089e-08 -1.3898633e-08 -388.83568 0 643432 -388.83568 -388.83568 7.249826e-09 1.1859599e-08 8.4185055e-09 1.4713735e-09 -388.83568 0 Loop time of 0.823357 on 1 procs for 898 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.830802144 -388.835676787 -388.835676787 Force two-norm initial, final = 0.599924 1.92311e-11 Force max component initial, final = 0.547863 1.4307e-11 Final line search alpha, max atom move = 1 1.4307e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67779 | 0.67779 | 0.67779 | 0.0 | 82.32 Neigh | 0.032432 | 0.032432 | 0.032432 | 0.0 | 3.94 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 2.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.10 Other | | 0.08875 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 643432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643432 -388.75246 -388.75246 210.16593 93.752746 3.4601004 533.28494 -388.75246 0 643500 -388.75851 -388.75851 -14.686122 -24.989831 41.291253 -60.359789 -388.75851 0 643600 -388.75863 -388.75863 -1.9041974 -2.1120942 -3.631356 0.030857913 -388.75863 0 643700 -388.75864 -388.75864 -3.5889157 -2.4233684 -3.0452191 -5.2981596 -388.75864 0 643800 -388.75864 -388.75864 0.10049914 -0.074067672 0.14498226 0.23058283 -388.75864 0 643900 -388.75864 -388.75864 0.15824719 0.056889314 0.078460988 0.33939127 -388.75864 0 644000 -388.75864 -388.75864 0.0032090606 0.0071598748 0.0010710374 0.0013962695 -388.75864 0 644031 -388.75864 -388.75864 -6.8516377e-05 -2.3701414e-05 1.031296e-05 -0.00019216068 -388.75864 0 Loop time of 0.6129 on 1 procs for 599 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 = -388.752455545 -388.758641116 -388.758641116 Force two-norm initial, final = 0.69282 1.8542e-06 Force max component initial, final = 0.643231 4.98488e-07 Final line search alpha, max atom move = 1 4.98488e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50531 | 0.50531 | 0.50531 | 0.0 | 82.45 Neigh | 0.04196 | 0.04196 | 0.04196 | 0.0 | 6.85 Comm | 0.017454 | 0.017454 | 0.017454 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.04747 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 644031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644031 -388.69508 -388.69508 250.07472 228.04581 19.66622 502.51212 -388.69508 0 644100 -388.70047 -388.70047 -37.520282 -53.669657 -68.908084 10.016895 -388.70047 0 644200 -388.70104 -388.70104 1.725477 3.6623405 9.5175423 -8.0034519 -388.70104 0 644300 -388.70106 -388.70106 -2.8230991 -3.8013953 -2.9031212 -1.7647807 -388.70106 0 644400 -388.70106 -388.70106 0.12239265 1.3155744 -1.63777 0.68937358 -388.70106 0 644500 -388.70106 -388.70106 0.0041101225 -0.0027545974 0.0060093675 0.0090755972 -388.70106 0 644600 -388.70106 -388.70106 0.0081756436 0.010338685 0.0071328528 0.0070553928 -388.70106 0 644700 -388.70106 -388.70106 0.043768086 0.038495624 0.048308418 0.044500215 -388.70106 0 644800 -388.70106 -388.70106 0.00038745456 0.00038287288 0.00037506901 0.00040442181 -388.70106 0 644900 -388.70106 -388.70106 -2.4755707e-06 -2.0873056e-06 -1.4531693e-06 -3.886237e-06 -388.70106 0 644982 -388.70106 -388.70106 -2.5242951e-09 3.044116e-09 -3.1861625e-10 -1.0298385e-08 -388.70106 0 Loop time of 0.966978 on 1 procs for 951 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 = -388.695077877 -388.701062325 -388.701062325 Force two-norm initial, final = 0.696401 1.31293e-11 Force max component initial, final = 0.606498 1.24292e-11 Final line search alpha, max atom move = 1 1.24292e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74894 | 0.74894 | 0.74894 | 0.0 | 77.45 Neigh | 0.092013 | 0.092013 | 0.092013 | 0.0 | 9.52 Comm | 0.027823 | 0.027823 | 0.027823 | 0.0 | 2.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.09716 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 226 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 : 644982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644982 -388.65655 -388.65655 231.5385 255.81687 5.3604053 433.43823 -388.65655 0 645000 -388.66043 -388.66043 -44.93281 -55.631036 -30.03638 -49.131014 -388.66043 0 645100 -388.66209 -388.66209 -7.0697893 -8.9352142 -11.414395 -0.85975861 -388.66209 0 645200 -388.66212 -388.66212 -0.61204606 -0.57291065 -0.58055398 -0.68267353 -388.66212 0 645300 -388.66212 -388.66212 -1.9994686 -2.4509716 -2.2334002 -1.3140339 -388.66212 0 645400 -388.66212 -388.66212 -0.023953335 -0.043317357 -0.43424263 0.40569999 -388.66212 0 645500 -388.66212 -388.66212 -0.24693113 -0.324613 -0.34914098 -0.067039397 -388.66212 0 645600 -388.66212 -388.66212 -0.028179444 -0.12518964 0.079948785 -0.03929748 -388.66212 0 645700 -388.66212 -388.66212 -0.042116814 -0.038018732 -0.04446835 -0.04386336 -388.66212 0 645800 -388.66212 -388.66212 -0.014249696 -0.02843291 -0.014397403 8.12261e-05 -388.66212 0 645900 -388.66212 -388.66212 -0.039687192 -0.037270922 -0.078059044 -0.0037316095 -388.66212 0 646000 -388.66212 -388.66212 -0.062616855 -0.072002687 -0.062526434 -0.053321445 -388.66212 0 646071 -388.66212 -388.66212 -0.00070278714 0.0035029426 -0.0042891229 -0.0013221811 -388.66212 0 Loop time of 1.10429 on 1 procs for 1089 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656549978 -388.66211845 -388.66211845 Force two-norm initial, final = 0.629535 6.91458e-06 Force max component initial, final = 0.523555 5.18675e-06 Final line search alpha, max atom move = 1 5.18675e-06 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90459 | 0.90459 | 0.90459 | 0.0 | 81.92 Neigh | 0.066488 | 0.066488 | 0.066488 | 0.0 | 6.02 Comm | 0.03031 | 0.03031 | 0.03031 | 0.0 | 2.74 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.10 Other | | 0.1016 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646071 -388.63467 -388.63467 182.73229 256.54165 -29.811102 321.46633 -388.63467 0 646100 -388.63813 -388.63813 -2.3672454 -6.9956594 -7.3689905 7.2629136 -388.63813 0 646200 -388.63908 -388.63908 -1.5868346 -3.260606 -1.4847157 -0.01518208 -388.63908 0 646300 -388.6391 -388.6391 0.79191956 2.8697626 -0.10759148 -0.3864125 -388.6391 0 646400 -388.6391 -388.6391 0.57001298 -1.7431197 2.1318762 1.3212824 -388.6391 0 646500 -388.6391 -388.6391 0.088349482 0.59239572 0.58153563 -0.90888291 -388.6391 0 646600 -388.6391 -388.6391 0.038349194 0.041556737 0.032891372 0.040599472 -388.6391 0 646700 -388.6391 -388.6391 0.00069532523 0.0034985612 -0.0043858819 0.0029732965 -388.6391 0 646800 -388.6391 -388.6391 -1.4682104e-06 0.00019082635 -0.00019039559 -4.8353944e-06 -388.6391 0 646900 -388.6391 -388.6391 9.9134392e-09 -6.4367104e-08 7.4539946e-08 1.9567475e-08 -388.6391 0 647000 -388.6391 -388.6391 -6.6424162e-08 -3.4078836e-08 -2.7382769e-08 -1.3781088e-07 -388.6391 0 647100 -388.6391 -388.6391 -1.5381152e-09 -8.7977707e-10 -8.3168032e-10 -2.9028882e-09 -388.6391 0 647200 -388.6391 -388.6391 5.227863e-09 3.9216292e-09 3.7510927e-09 8.0108671e-09 -388.6391 0 647300 -388.6391 -388.6391 -1.9161289e-10 1.2962491e-09 -1.3930324e-09 -4.7805529e-10 -388.6391 0 647327 -388.6391 -388.6391 -5.5492637e-10 -1.5201161e-09 -6.5866592e-10 5.1400295e-10 -388.6391 0 Loop time of 1.43805 on 1 procs for 1256 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 = -388.634665868 -388.639103173 -388.639103173 Force two-norm initial, final = 0.513925 2.25702e-12 Force max component initial, final = 0.388668 1.83915e-12 Final line search alpha, max atom move = 1 1.83915e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 78.07 Neigh | 0.1172 | 0.1172 | 0.1172 | 0.0 | 8.15 Comm | 0.064415 | 0.064415 | 0.064415 | 0.0 | 4.48 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.08 Other | | 0.1323 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 647327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647327 -388.62555 -388.62555 122.21026 233.47093 -43.008059 176.16792 -388.62555 0 647400 -388.62708 -388.62708 -31.461528 -55.075709 -32.686478 -6.6223969 -388.62708 0 647500 -388.62721 -388.62721 -0.075809923 -0.026225499 -0.019614871 -0.1815894 -388.62721 0 647600 -388.62721 -388.62721 -0.38475299 -2.0798129 1.815321 -0.8897671 -388.62721 0 647700 -388.62722 -388.62722 0.031287067 0.03198895 -0.042489938 0.10436219 -388.62722 0 647800 -388.62722 -388.62722 0.0065501088 0.0056374387 0.0064309113 0.0075819764 -388.62722 0 647900 -388.62722 -388.62722 0.0023912108 0.0017500562 0.0023088951 0.003114681 -388.62722 0 648000 -388.62722 -388.62722 3.3928472e-05 6.6841082e-05 -0.00013849987 0.0001734442 -388.62722 0 648100 -388.62722 -388.62722 8.5634942e-07 6.3568372e-07 1.0430711e-06 8.9029344e-07 -388.62722 0 648200 -388.62722 -388.62722 3.864179e-08 -4.325538e-09 2.4112594e-08 9.6138314e-08 -388.62722 0 648283 -388.62722 -388.62722 4.8977282e-09 4.2214751e-09 5.3252171e-09 5.1464923e-09 -388.62722 0 Loop time of 0.895869 on 1 procs for 956 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 = -388.625549983 -388.627215134 -388.627215134 Force two-norm initial, final = 0.366629 1.31009e-11 Force max component initial, final = 0.282527 6.44904e-12 Final line search alpha, max atom move = 1 6.44904e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7199 | 0.7199 | 0.7199 | 0.0 | 80.36 Neigh | 0.071022 | 0.071022 | 0.071022 | 0.0 | 7.93 Comm | 0.028178 | 0.028178 | 0.028178 | 0.0 | 3.15 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.10 Other | | 0.07567 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 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 : 648283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648283 -388.62279 -388.62279 45.527289 131.51251 -33.341922 38.411278 -388.62279 0 648300 -388.62296 -388.62296 8.0061242 -2.4316276 22.972082 3.4779176 -388.62296 0 648400 -388.62302 -388.62302 0.79311295 2.968912 -2.6544394 2.0648663 -388.62302 0 648500 -388.62302 -388.62302 0.23058316 0.19717721 -0.19236848 0.68694076 -388.62302 0 648600 -388.62302 -388.62302 0.26966583 0.90062595 0.50736301 -0.59899146 -388.62302 0 648700 -388.62302 -388.62302 -0.086102036 -0.08921609 -0.33429553 0.16520551 -388.62302 0 648800 -388.62302 -388.62302 -0.0003691559 -8.4487261e-05 -0.0010230307 5.0230047e-08 -388.62302 0 648897 -388.62302 -388.62302 1.728304e-06 1.6617695e-06 -2.0720642e-06 5.5952067e-06 -388.62302 0 Loop time of 0.69347 on 1 procs for 614 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 = -388.622786423 -388.623023241 -388.623023241 Force two-norm initial, final = 0.174131 8.21645e-09 Force max component initial, final = 0.159229 6.77481e-09 Final line search alpha, max atom move = 1 6.77481e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5805 | 0.5805 | 0.5805 | 0.0 | 83.71 Neigh | 0.0096278 | 0.0096278 | 0.0096278 | 0.0 | 1.39 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 2.17 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.08763 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 648897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648897 -388.626 -388.626 -52.457028 -36.557381 -21.794174 -99.019529 -388.626 0 648900 -388.62603 -388.62603 127.50831 120.34546 112.2016 149.97789 -388.62603 0 649000 -388.62618 -388.62618 4.4387026 3.3358094 0.73931968 9.2409787 -388.62618 0 649100 -388.62618 -388.62618 -5.0503546 -5.0018004 -5.1246032 -5.0246603 -388.62618 0 649200 -388.62619 -388.62619 0.43442692 0.64393349 0.70913353 -0.049786258 -388.62619 0 649300 -388.62619 -388.62619 -0.0021712569 -0.02528141 0.019169055 -0.00040141613 -388.62619 0 649400 -388.62619 -388.62619 -0.0056849381 -0.0070221615 -0.0031144902 -0.0069181627 -388.62619 0 649500 -388.62619 -388.62619 -0.0026855112 -0.0052360263 0.0015584749 -0.0043789823 -388.62619 0 649600 -388.62619 -388.62619 5.0868497e-06 -3.6877092e-05 -2.2479298e-06 5.4385571e-05 -388.62619 0 649700 -388.62619 -388.62619 -9.4643572e-09 9.8011181e-08 -4.3955069e-08 -8.2449184e-08 -388.62619 0 649800 -388.62619 -388.62619 4.4087647e-09 4.3630894e-09 3.7689712e-09 5.0942335e-09 -388.62619 0 649803 -388.62619 -388.62619 -2.8649306e-08 -3.7275091e-08 -2.3683826e-08 -2.4989e-08 -388.62619 0 Loop time of 1.08165 on 1 procs for 906 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 = -388.625997715 -388.626186055 -388.626186055 Force two-norm initial, final = 0.131662 6.61266e-11 Force max component initial, final = 0.119912 4.5131e-11 Final line search alpha, max atom move = 1 4.5131e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88962 | 0.88962 | 0.88962 | 0.0 | 82.25 Neigh | 0.049233 | 0.049233 | 0.049233 | 0.0 | 4.55 Comm | 0.038087 | 0.038087 | 0.038087 | 0.0 | 3.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.08 Other | | 0.1037 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 128 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 : 649803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649803 -388.63623 -388.63623 -131.53084 -180.3461 -9.3897227 -204.8567 -388.63623 0 649900 -388.63746 -388.63746 4.2064481 -2.2130743 11.907939 2.9244794 -388.63746 0 650000 -388.63756 -388.63756 1.556359 2.0465181 3.9141142 -1.2915552 -388.63756 0 650100 -388.63756 -388.63756 0.36270579 0.73329017 0.057524335 0.29730285 -388.63756 0 650200 -388.63756 -388.63756 0.56902782 0.35849322 0.44497316 0.90361708 -388.63756 0 650300 -388.63756 -388.63756 -0.00011257664 -0.0038459749 0.0063591119 -0.002850867 -388.63756 0 650400 -388.63756 -388.63756 -1.3149801e-05 -3.856016e-05 -1.9816609e-05 1.8927365e-05 -388.63756 0 650500 -388.63756 -388.63756 1.2170253e-06 1.1288595e-06 1.301152e-06 1.2210644e-06 -388.63756 0 650595 -388.63756 -388.63756 4.1526434e-09 5.3022503e-10 1.9156881e-08 -7.2291761e-09 -388.63756 0 Loop time of 0.831474 on 1 procs for 792 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 = -388.636225698 -388.637561459 -388.637561459 Force two-norm initial, final = 0.3365 2.84325e-11 Force max component initial, final = 0.248031 2.31799e-11 Final line search alpha, max atom move = 1 2.31799e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66984 | 0.66984 | 0.66984 | 0.0 | 80.56 Neigh | 0.065702 | 0.065702 | 0.065702 | 0.0 | 7.90 Comm | 0.032645 | 0.032645 | 0.032645 | 0.0 | 3.93 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.09 Other | | 0.06237 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 650595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650595 -388.65504 -388.65504 -151.82983 -220.84764 4.379082 -239.02092 -388.65504 0 650600 -388.65607 -388.65607 37.046302 54.07363 26.141625 30.923652 -388.65607 0 650700 -388.65717 -388.65717 -17.402976 -4.9309804 0.89652523 -48.174473 -388.65717 0 650800 -388.6574 -388.6574 -27.514025 -23.246435 -19.899001 -39.396638 -388.6574 0 650900 -388.65744 -388.65744 -2.7665663 -1.8468141 -0.93516548 -5.5177191 -388.65744 0 651000 -388.65744 -388.65744 -0.85152233 -1.4815522 -0.89882171 -0.17419306 -388.65744 0 651100 -388.65744 -388.65744 -0.070210278 -0.15044366 -0.080288827 0.020101649 -388.65744 0 651200 -388.65744 -388.65744 -0.054487887 -0.050806366 -0.050016263 -0.062641032 -388.65744 0 651300 -388.65744 -388.65744 -0.0035847192 -0.004065104 -0.0028574102 -0.0038316434 -388.65744 0 651400 -388.65744 -388.65744 -5.5293408e-05 -6.3246563e-05 -4.9469791e-05 -5.316387e-05 -388.65744 0 651500 -388.65744 -388.65744 -4.2978455e-08 -1.0329372e-07 -1.8918053e-08 -6.723595e-09 -388.65744 0 651517 -388.65744 -388.65744 5.6816922e-09 2.3969096e-08 -1.0680484e-09 -5.8559714e-09 -388.65744 0 Loop time of 0.945657 on 1 procs for 922 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 = -388.655042619 -388.65743937 -388.65743937 Force two-norm initial, final = 0.40523 7.89272e-11 Force max component initial, final = 0.289255 2.89941e-11 Final line search alpha, max atom move = 1 2.89941e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68268 | 0.68268 | 0.68268 | 0.0 | 72.19 Neigh | 0.1454 | 0.1454 | 0.1454 | 0.0 | 15.38 Comm | 0.032175 | 0.032175 | 0.032175 | 0.0 | 3.40 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.08434 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 360 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651517 -388.68342 -388.68342 -157.95007 -204.02336 -1.3181101 -268.50874 -388.68342 0 651600 -388.6867 -388.6867 -16.139255 -21.260971 -19.018647 -8.1381464 -388.6867 0 651700 -388.68675 -388.68675 -0.76239417 0.66901862 0.18624897 -3.1424501 -388.68675 0 651800 -388.68675 -388.68675 -0.5566652 -0.63961312 -0.27933876 -0.75104373 -388.68675 0 651900 -388.68675 -388.68675 -0.0029117728 0.013703705 -0.010130705 -0.012308319 -388.68675 0 652000 -388.68675 -388.68675 -0.0021023978 -0.00027214092 -0.0073628968 0.0013278445 -388.68675 0 652100 -388.68675 -388.68675 -5.9370558e-05 -0.0001008967 -4.9565673e-05 -2.7649303e-05 -388.68675 0 652200 -388.68675 -388.68675 -1.1070103e-06 -1.6560906e-06 -1.4268522e-07 -1.5222551e-06 -388.68675 0 652300 -388.68675 -388.68675 9.795572e-10 2.5086874e-09 -2.7822063e-09 3.2121905e-09 -388.68675 0 652400 -388.68675 -388.68675 6.2647636e-10 2.4134927e-09 2.2374396e-09 -2.7715032e-09 -388.68675 0 652401 -388.68675 -388.68675 -1.1091156e-08 -1.0021063e-08 -1.0887896e-08 -1.2364508e-08 -388.68675 0 Loop time of 0.948374 on 1 procs for 884 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 = -388.68341844 -388.686745635 -388.686745635 Force two-norm initial, final = 0.425302 2.37813e-11 Force max component initial, final = 0.324749 1.49541e-11 Final line search alpha, max atom move = 1 1.49541e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79023 | 0.79023 | 0.79023 | 0.0 | 83.33 Neigh | 0.043417 | 0.043417 | 0.043417 | 0.0 | 4.58 Comm | 0.045188 | 0.045188 | 0.045188 | 0.0 | 4.76 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.09 Other | | 0.06848 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652401 -388.7238 -388.7238 -205.22435 -210.08563 -27.985522 -377.60191 -388.7238 0 652500 -388.72865 -388.72865 -1.9277046 -1.4364636 -1.0095159 -3.3371344 -388.72865 0 652600 -388.72866 -388.72866 -0.0049134181 -0.018206659 0.033178271 -0.029711866 -388.72866 0 652700 -388.72866 -388.72866 -0.0017682418 -0.0016059736 -0.001190131 -0.0025086207 -388.72866 0 652800 -388.72866 -388.72866 -1.1095686e-06 -2.0040287e-05 -1.4448557e-05 3.1160138e-05 -388.72866 0 652900 -388.72866 -388.72866 -1.2971611e-09 -8.4000101e-10 -5.0104574e-10 -2.5504365e-09 -388.72866 0 652987 -388.72866 -388.72866 3.4748843e-09 2.1602812e-09 3.0865232e-09 5.1778484e-09 -388.72866 0 Loop time of 0.704542 on 1 procs for 586 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 = -388.723803764 -388.728655768 -388.728655768 Force two-norm initial, final = 0.543714 1.10948e-11 Force max component initial, final = 0.456403 6.25832e-12 Final line search alpha, max atom move = 1 6.25832e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56076 | 0.56076 | 0.56076 | 0.0 | 79.59 Neigh | 0.037575 | 0.037575 | 0.037575 | 0.0 | 5.33 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 3.50 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.08 Other | | 0.08088 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 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 : 652987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652987 -388.78279 -388.78279 -268.17002 -205.62846 -44.012486 -554.86912 -388.78279 0 653000 -388.78837 -388.78837 25.023836 58.934687 40.861921 -24.725099 -388.78837 0 653100 -388.79008 -388.79008 4.2759097 4.1364811 0.83265225 7.8585957 -388.79008 0 653200 -388.79011 -388.79011 -1.0063874 -0.20275508 -2.3710828 -0.44532433 -388.79011 0 653300 -388.79011 -388.79011 0.30605372 -0.037740501 2.3408825 -1.3849808 -388.79011 0 653400 -388.79011 -388.79011 0.08390416 0.21643099 -0.16762336 0.20290486 -388.79011 0 653500 -388.79011 -388.79011 0.11126626 0.077912177 0.12989002 0.12599658 -388.79011 0 653600 -388.79011 -388.79011 0.093371925 0.072021397 0.13781835 0.070276027 -388.79011 0 653700 -388.79011 -388.79011 -0.0011625966 -0.0018027374 -0.00070542394 -0.00097962845 -388.79011 0 653800 -388.79011 -388.79011 -9.9189474e-06 -1.4319502e-05 0.00012048585 -0.00013592319 -388.79011 0 653900 -388.79011 -388.79011 4.2848688e-10 -8.4107232e-08 2.3551244e-07 -1.5011975e-07 -388.79011 0 653978 -388.79011 -388.79011 6.7923823e-10 -4.5527325e-10 1.1554592e-09 1.3375288e-09 -388.79011 0 Loop time of 1.51316 on 1 procs for 991 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.782791483 -388.790109873 -388.790109873 Force two-norm initial, final = 0.740688 3.19698e-12 Force max component initial, final = 0.670163 1.61554e-12 Final line search alpha, max atom move = 1 1.61554e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1781 | 1.1781 | 1.1781 | 0.0 | 77.86 Neigh | 0.056074 | 0.056074 | 0.056074 | 0.0 | 3.71 Comm | 0.046964 | 0.046964 | 0.046964 | 0.0 | 3.10 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.2307 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 653978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653978 -388.86634 -388.86634 -278.29328 -105.87098 -37.78933 -691.21955 -388.86634 0 654000 -388.87333 -388.87333 -9.2983144 -9.5067976 1.3037982 -19.691944 -388.87333 0 654100 -388.87465 -388.87465 27.110969 31.202144 1.1033894 49.027373 -388.87465 0 654200 -388.87474 -388.87474 -2.4048312 -3.0522627 -6.4978671 2.3356363 -388.87474 0 654300 -388.87475 -388.87475 -0.63890047 -0.17676588 0.29171731 -2.0316528 -388.87475 0 654400 -388.87475 -388.87475 0.65260909 0.50213458 1.3267163 0.12897643 -388.87475 0 654500 -388.87475 -388.87475 -0.0033364481 -0.021744411 -0.011496543 0.023231609 -388.87475 0 654600 -388.87475 -388.87475 -0.0016308579 -0.0039128591 -0.0022060613 0.0012263466 -388.87475 0 654700 -388.87475 -388.87475 -6.2541132e-07 4.5469862e-06 -3.0479719e-06 -3.3752483e-06 -388.87475 0 654800 -388.87475 -388.87475 3.1741664e-09 -1.4465723e-08 -1.1139779e-08 3.5128002e-08 -388.87475 0 654900 -388.87475 -388.87475 7.1635523e-09 -2.4225287e-09 4.0505231e-09 1.9862663e-08 -388.87475 0 655000 -388.87475 -388.87475 1.7357899e-08 1.3524621e-08 2.0079185e-08 1.8469891e-08 -388.87475 0 655079 -388.87475 -388.87475 7.9485824e-10 1.00253e-09 1.3488128e-09 3.3231949e-11 -388.87475 0 Loop time of 1.75566 on 1 procs for 1101 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 = -388.866341209 -388.874753764 -388.874753764 Force two-norm initial, final = 0.874558 2.72941e-12 Force max component initial, final = 0.834132 1.62631e-12 Final line search alpha, max atom move = 1 1.62631e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 72.03 Neigh | 0.26689 | 0.26689 | 0.26689 | 0.0 | 15.20 Comm | 0.084882 | 0.084882 | 0.084882 | 0.0 | 4.83 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.07 Other | | 0.1377 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15495 Ave neighs/atom = 133.578 Neighbor list builds = 251 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 : 655079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655079 -388.96845 -388.96845 -225.59123 2.4305343 1.6761721 -680.88039 -388.96845 0 655100 -388.97451 -388.97451 22.541135 15.532089 17.173259 34.918057 -388.97451 0 655200 -388.97559 -388.97559 -8.3482046 -13.558921 2.9866411 -14.472334 -388.97559 0 655300 -388.9756 -388.9756 3.5781884 3.9895207 3.6202671 3.1247774 -388.9756 0 655400 -388.9756 -388.9756 0.084935535 0.019817151 0.14328194 0.091707513 -388.9756 0 655500 -388.9756 -388.9756 0.00086299342 -0.0090879507 0.0052069318 0.0064699992 -388.9756 0 655600 -388.9756 -388.9756 0.0024876116 0.0019383784 0.0030906922 0.002433764 -388.9756 0 655700 -388.9756 -388.9756 -5.9661877e-07 -1.99126e-07 6.9575403e-07 -2.2864843e-06 -388.9756 0 655800 -388.9756 -388.9756 1.3833981e-08 -7.5729409e-08 -2.8773813e-07 4.0496948e-07 -388.9756 0 655900 -388.9756 -388.9756 1.2458944e-09 1.4294965e-09 8.6462335e-09 -6.3380469e-09 -388.9756 0 655920 -388.9756 -388.9756 -3.3665563e-09 -5.4407136e-09 -1.0113081e-08 5.4541259e-09 -388.9756 0 Loop time of 1.60684 on 1 procs for 841 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 = -388.968452149 -388.975596478 -388.975596478 Force two-norm initial, final = 0.853918 1.63287e-11 Force max component initial, final = 0.821062 1.21879e-11 Final line search alpha, max atom move = 1 1.21879e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 78.19 Neigh | 0.11632 | 0.11632 | 0.11632 | 0.0 | 7.24 Comm | 0.044943 | 0.044943 | 0.044943 | 0.0 | 2.80 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.07 Other | | 0.1879 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 102 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 : 655920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655920 -389.07759 -389.07759 -200.43972 30.552029 10.227498 -642.0987 -389.07759 0 656000 -389.08374 -389.08374 1.6628907 -1.489707 -6.0070201 12.485399 -389.08374 0 656100 -389.08383 -389.08383 -0.97474864 -2.0295468 -2.4894887 1.5947896 -389.08383 0 656200 -389.08383 -389.08383 0.0046112985 -0.17525098 -0.02790084 0.21698572 -389.08383 0 656300 -389.08383 -389.08383 0.040239669 0.052796696 0.031399537 0.036522773 -389.08383 0 656400 -389.08383 -389.08383 0.0028146754 0.004153171 0.0011366659 0.0031541894 -389.08383 0 656500 -389.08383 -389.08383 2.7658735e-05 5.169014e-05 1.0819956e-05 2.0466109e-05 -389.08383 0 656600 -389.08383 -389.08383 1.1126253e-06 2.5313653e-06 9.6564162e-07 -1.5913104e-07 -389.08383 0 656700 -389.08383 -389.08383 9.1205848e-09 1.1924952e-08 9.8252856e-09 5.6115168e-09 -389.08383 0 656800 -389.08383 -389.08383 3.3096702e-09 6.6786655e-09 6.0301815e-09 -2.7798365e-09 -389.08383 0 656900 -389.08383 -389.08383 -9.6811376e-10 8.0635774e-11 -3.9866297e-09 1.0016526e-09 -389.08383 0 656974 -389.08383 -389.08383 -1.7025603e-10 3.1613335e-10 -5.5537931e-10 -2.7152215e-10 -389.08383 0 Loop time of 1.75565 on 1 procs for 1054 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 = -389.077594599 -389.083830341 -389.083830341 Force two-norm initial, final = 0.811422 1.26005e-12 Force max component initial, final = 0.773921 6.69107e-13 Final line search alpha, max atom move = 1 6.69107e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3671 | 1.3671 | 1.3671 | 0.0 | 77.87 Neigh | 0.13598 | 0.13598 | 0.13598 | 0.0 | 7.75 Comm | 0.067912 | 0.067912 | 0.067912 | 0.0 | 3.87 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.08 Other | | 0.1831 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 158 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 : 656974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656974 -389.18531 -389.18531 -187.11434 25.152736 -4.347521 -582.14822 -389.18531 0 657000 -389.19015 -389.19015 11.190917 22.032782 30.616331 -19.076363 -389.19015 0 657100 -389.19047 -389.19047 -2.3378802 3.9925208 1.2671516 -12.273313 -389.19047 0 657200 -389.1905 -389.1905 -0.96428264 -2.809046 -2.0649678 1.9811659 -389.1905 0 657300 -389.1905 -389.1905 -1.6910088 -1.0862875 -0.74998572 -3.2367532 -389.1905 0 657400 -389.1905 -389.1905 -0.33460092 -0.26545267 -0.39194188 -0.34640821 -389.1905 0 657500 -389.1905 -389.1905 -0.051774938 -0.043090676 -0.061440421 -0.050793719 -389.1905 0 657600 -389.1905 -389.1905 -0.00069819118 0.0012819575 -0.0013643798 -0.0020121512 -389.1905 0 657700 -389.1905 -389.1905 1.0843157e-07 -7.4764294e-07 -1.0649018e-06 2.1378395e-06 -389.1905 0 657800 -389.1905 -389.1905 -1.150552e-07 -6.4702903e-07 5.1924774e-08 2.4993866e-07 -389.1905 0 657900 -389.1905 -389.1905 2.3811061e-09 -1.6021651e-09 2.981298e-09 5.7641854e-09 -389.1905 0 657962 -389.1905 -389.1905 1.6007089e-09 4.2815612e-10 1.7128664e-09 2.6611041e-09 -389.1905 0 Loop time of 1.75849 on 1 procs for 988 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 = -389.185312007 -389.190499992 -389.190499992 Force two-norm initial, final = 0.738643 4.15881e-12 Force max component initial, final = 0.70142 3.20742e-12 Final line search alpha, max atom move = 1 3.20742e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3382 | 1.3382 | 1.3382 | 0.0 | 76.10 Neigh | 0.23063 | 0.23063 | 0.23063 | 0.0 | 13.12 Comm | 0.049993 | 0.049993 | 0.049993 | 0.0 | 2.84 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.07 Other | | 0.1382 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 260 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 : 657962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657962 -389.28362 -389.28362 -212.4887 -33.590884 -36.322315 -567.55291 -389.28362 0 658000 -389.28829 -389.28829 -14.592478 -23.71208 2.7250299 -22.790385 -389.28829 0 658100 -389.28843 -389.28843 2.6483037 2.0970919 3.1598452 2.6879739 -389.28843 0 658200 -389.28844 -389.28844 -1.7877671 -2.0222755 -2.5353478 -0.80567799 -389.28844 0 658300 -389.28844 -389.28844 0.31494588 0.20602078 0.42050377 0.31831309 -389.28844 0 658400 -389.28844 -389.28844 0.12647551 0.14571006 0.11582513 0.11789134 -389.28844 0 658500 -389.28844 -389.28844 0.00029798716 0.0012523514 -0.00055556638 0.00019717646 -389.28844 0 658600 -389.28844 -389.28844 6.2830934e-07 1.2247961e-07 5.9652032e-07 1.1659281e-06 -389.28844 0 658616 -389.28844 -389.28844 3.9120721e-07 3.5198135e-06 -1.9969927e-06 -3.4919918e-07 -389.28844 0 Loop time of 0.972989 on 1 procs for 654 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 = -389.283621598 -389.288437735 -389.288437735 Force two-norm initial, final = 0.719937 5.02719e-09 Force max component initial, final = 0.683643 4.23741e-09 Final line search alpha, max atom move = 1 4.23741e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75906 | 0.75906 | 0.75906 | 0.0 | 78.01 Neigh | 0.053279 | 0.053279 | 0.053279 | 0.0 | 5.48 Comm | 0.037476 | 0.037476 | 0.037476 | 0.0 | 3.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.1222 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 658616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658616 -389.36876 -389.36876 -241.8169 -114.69461 -58.845574 -551.9105 -389.36876 0 658700 -389.37314 -389.37314 -10.880073 -10.505136 -10.244429 -11.890655 -389.37314 0 658800 -389.37314 -389.37314 0.25992165 0.31538043 0.38682588 0.077558627 -389.37314 0 658900 -389.37314 -389.37314 0.014808239 -0.045956126 0.031437352 0.058943491 -389.37314 0 659000 -389.37314 -389.37314 -0.0085592244 -0.0083306296 -0.0088776194 -0.0084694242 -389.37314 0 659100 -389.37314 -389.37314 -1.6858118e-05 2.3975809e-05 -4.3853036e-05 -3.0697126e-05 -389.37314 0 659200 -389.37314 -389.37314 -4.7589102e-08 -2.1687322e-07 1.8640353e-07 -1.1229761e-07 -389.37314 0 659216 -389.37314 -389.37314 -2.2757996e-08 -1.8214171e-08 -3.6384983e-08 -1.3674835e-08 -389.37314 0 Loop time of 1.09655 on 1 procs for 600 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 = -389.368756736 -389.373144388 -389.373144388 Force two-norm initial, final = 0.711209 6.12183e-11 Force max component initial, final = 0.664595 4.37948e-11 Final line search alpha, max atom move = 1 4.37948e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84344 | 0.84344 | 0.84344 | 0.0 | 76.92 Neigh | 0.06352 | 0.06352 | 0.06352 | 0.0 | 5.79 Comm | 0.056215 | 0.056215 | 0.056215 | 0.0 | 5.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.1325 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 659216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659216 -389.4368 -389.4368 -226.23482 -155.80068 -54.146952 -468.75684 -389.4368 0 659300 -389.43993 -389.43993 16.118635 17.289068 15.429953 15.636885 -389.43993 0 659400 -389.43995 -389.43995 -0.30972039 -0.28952934 -0.32441625 -0.31521556 -389.43995 0 659500 -389.43995 -389.43995 0.030618381 0.033851848 0.0048379747 0.053165319 -389.43995 0 659600 -389.43995 -389.43995 -0.0046009283 -0.0045793234 -0.0047071823 -0.0045162793 -389.43995 0 659700 -389.43995 -389.43995 2.9251e-08 3.154269e-08 -1.694667e-07 2.2567701e-07 -389.43995 0 659784 -389.43995 -389.43995 1.0144794e-08 9.3236846e-09 1.1135064e-08 9.9756347e-09 -389.43995 0 Loop time of 0.68358 on 1 procs for 568 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 = -389.436803967 -389.439949234 -389.439949234 Force two-norm initial, final = 0.620758 2.44998e-11 Force max component initial, final = 0.564264 1.33981e-11 Final line search alpha, max atom move = 1 1.33981e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54554 | 0.54554 | 0.54554 | 0.0 | 79.81 Neigh | 0.057875 | 0.057875 | 0.057875 | 0.0 | 8.47 Comm | 0.019297 | 0.019297 | 0.019297 | 0.0 | 2.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.06004 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 659784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659784 -389.48273 -389.48273 -163.05273 -172.6504 -24.236654 -292.27113 -389.48273 0 659800 -389.48396 -389.48396 14.802388 13.617755 16.442424 14.346984 -389.48396 0 659900 -389.48413 -389.48413 0.42941007 1.2211879 -0.33249999 0.39954229 -389.48413 0 660000 -389.48413 -389.48413 0.25551125 0.29560208 0.11714927 0.3537824 -389.48413 0 660100 -389.48413 -389.48413 0.37766658 0.58008733 0.058851587 0.49406083 -389.48413 0 660200 -389.48413 -389.48413 0.05117768 0.012560861 0.063154943 0.077817236 -389.48413 0 660300 -389.48413 -389.48413 0.00010662024 -9.5744381e-05 0.00013701181 0.00027859329 -389.48413 0 660400 -389.48413 -389.48413 1.2972423e-07 -5.5311333e-07 1.348852e-07 8.0740083e-07 -389.48413 0 660500 -389.48413 -389.48413 -5.3403792e-09 -6.0262314e-09 -1.4457041e-09 -8.5492021e-09 -389.48413 0 660532 -389.48413 -389.48413 -2.7762801e-09 -3.5304513e-09 -9.3108568e-10 -3.8673032e-09 -389.48413 0 Loop time of 1.04966 on 1 procs for 748 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 = -389.482731283 -389.484129661 -389.484129661 Force two-norm initial, final = 0.424721 6.79097e-12 Force max component initial, final = 0.351706 4.65402e-12 Final line search alpha, max atom move = 1 4.65402e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86064 | 0.86064 | 0.86064 | 0.0 | 81.99 Neigh | 0.030949 | 0.030949 | 0.030949 | 0.0 | 2.95 Comm | 0.023207 | 0.023207 | 0.023207 | 0.0 | 2.21 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.08 Other | | 0.1338 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 660532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660532 -389.50339 -389.50339 -46.037138 -138.53297 34.713076 -34.291523 -389.50339 0 660600 -389.50346 -389.50346 0.038611822 -0.16436061 -0.85936524 1.1395613 -389.50346 0 660700 -389.50346 -389.50346 -0.55848406 -0.11820162 -0.71242496 -0.8448256 -389.50346 0 660800 -389.50346 -389.50346 0.062168254 0.13514035 0.41061554 -0.35925113 -389.50346 0 660900 -389.50346 -389.50346 0.069107568 0.069203488 0.070302505 0.067816711 -389.50346 0 661000 -389.50346 -389.50346 -0.0031656775 -0.0032385696 -0.0025852905 -0.0036731723 -389.50346 0 661100 -389.50346 -389.50346 1.0119078e-05 7.6228343e-06 9.7326852e-06 1.3001716e-05 -389.50346 0 661200 -389.50346 -389.50346 -7.8740129e-08 -8.2666019e-08 -7.9777409e-08 -7.3776959e-08 -389.50346 0 661300 -389.50346 -389.50346 -1.0948e-09 -7.76538e-10 1.1371871e-09 -3.6450492e-09 -389.50346 0 661379 -389.50346 -389.50346 5.2504976e-10 8.0331289e-10 4.3931836e-10 3.3251803e-10 -389.50346 0 Loop time of 1.40698 on 1 procs for 847 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 = -389.503388098 -389.503461996 -389.503461996 Force two-norm initial, final = 0.178937 1.65399e-12 Force max component initial, final = 0.166666 9.66555e-13 Final line search alpha, max atom move = 1 9.66555e-13 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2012 | 1.2012 | 1.2012 | 0.0 | 85.38 Neigh | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 0.16 Comm | 0.034461 | 0.034461 | 0.034461 | 0.0 | 2.45 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.07 Other | | 0.1678 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 661379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661379 -389.49939 -389.49939 67.084974 -62.787245 81.657245 182.38492 -389.49939 0 661400 -389.49967 -389.49967 -1.6739957 3.0806991 -5.6305547 -2.4721315 -389.49967 0 661500 -389.49971 -389.49971 -0.31198563 -0.39321207 -0.24217088 -0.30057395 -389.49971 0 661600 -389.49971 -389.49971 -0.047190045 -0.027160202 -0.074992864 -0.039417068 -389.49971 0 661700 -389.49971 -389.49971 -0.022403619 -0.017801943 -0.02740628 -0.022002635 -389.49971 0 661800 -389.49971 -389.49971 -8.2397953e-06 -0.0014841197 0.0017053508 -0.00024595044 -389.49971 0 661900 -389.49971 -389.49971 -3.5847215e-06 -2.9414841e-06 -4.3326698e-06 -3.4800107e-06 -389.49971 0 662000 -389.49971 -389.49971 1.6155963e-09 2.8182728e-09 1.6224553e-09 4.060608e-10 -389.49971 0 662008 -389.49971 -389.49971 8.1080311e-09 9.8119456e-09 5.3550043e-09 9.1571433e-09 -389.49971 0 Loop time of 0.977064 on 1 procs for 629 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 = -389.499388257 -389.499708529 -389.499708529 Force two-norm initial, final = 0.25705 1.93862e-11 Force max component initial, final = 0.21941 1.18069e-11 Final line search alpha, max atom move = 1 1.18069e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81738 | 0.81738 | 0.81738 | 0.0 | 83.66 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 2.75 Comm | 0.048004 | 0.048004 | 0.048004 | 0.0 | 4.91 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.08406 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 662008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662008 -389.47565 -389.47565 121.31972 -13.619828 100.123 277.456 -389.47565 0 662100 -389.47651 -389.47651 -0.50483685 -0.74580266 -0.66463763 -0.10407024 -389.47651 0 662200 -389.47651 -389.47651 -0.13540773 -0.25868076 0.27779123 -0.42533364 -389.47651 0 662300 -389.47651 -389.47651 0.0032100139 0.0081337454 -0.011580176 0.013076473 -389.47651 0 662400 -389.47651 -389.47651 1.1644283e-06 1.5054598e-06 6.9603309e-07 1.2917921e-06 -389.47651 0 662500 -389.47651 -389.47651 -7.4634624e-08 1.3115163e-07 -6.1042478e-08 -2.9401302e-07 -389.47651 0 662554 -389.47651 -389.47651 -1.9359542e-08 -1.7875687e-08 -3.5197735e-08 -5.0052028e-09 -389.47651 0 Loop time of 0.593686 on 1 procs for 546 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 = -389.475650861 -389.476512211 -389.476512211 Force two-norm initial, final = 0.367997 4.80847e-11 Force max component initial, final = 0.333808 4.23504e-11 Final line search alpha, max atom move = 1 4.23504e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48049 | 0.48049 | 0.48049 | 0.0 | 80.93 Neigh | 0.039825 | 0.039825 | 0.039825 | 0.0 | 6.71 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 2.51 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.09 Other | | 0.05785 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 662554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662554 -389.43655 -389.43655 142.9372 18.055096 105.00174 305.75474 -389.43655 0 662600 -389.43778 -389.43778 -0.12432288 -5.2795117 4.073704 0.83283906 -389.43778 0 662700 -389.4378 -389.4378 0.36646849 0.63438404 0.083602269 0.38141917 -389.4378 0 662800 -389.4378 -389.4378 0.55607915 0.23621759 -0.50363498 1.9356549 -389.4378 0 662900 -389.4378 -389.4378 1.5360332 1.6722564 1.6844569 1.2513863 -389.4378 0 663000 -389.4378 -389.4378 0.23165739 0.18872118 0.28260438 0.22364662 -389.4378 0 663100 -389.4378 -389.4378 0.00045130119 0.00090339127 -0.0023784142 0.0028289265 -389.4378 0 663200 -389.4378 -389.4378 0.0003662028 0.0013347328 0.00042377855 -0.00065990292 -389.4378 0 663300 -389.4378 -389.4378 9.3484546e-05 0.0001298811 7.2161446e-05 7.8411089e-05 -389.4378 0 663400 -389.4378 -389.4378 -4.6392592e-09 -4.8959083e-09 1.0345365e-09 -1.0056406e-08 -389.4378 0 663451 -389.4378 -389.4378 1.9131126e-08 3.1796383e-08 1.3661754e-08 1.1935243e-08 -389.4378 0 Loop time of 1.18857 on 1 procs for 897 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 = -389.436547182 -389.437804073 -389.437804073 Force two-norm initial, final = 0.409359 4.48963e-11 Force max component initial, final = 0.367904 3.82692e-11 Final line search alpha, max atom move = 1 3.82692e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 88.10 Neigh | 0.021117 | 0.021117 | 0.021117 | 0.0 | 1.78 Comm | 0.036816 | 0.036816 | 0.036816 | 0.0 | 3.10 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.07 Other | | 0.0825 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663451 -389.38698 -389.38698 103.49135 -36.963021 85.664952 261.77211 -389.38698 0 663500 -389.38815 -389.38815 -0.3863338 1.5579724 0.73673644 -3.4537102 -389.38815 0 663600 -389.38816 -389.38816 -0.019213172 0.094843344 -0.43061063 0.27812777 -389.38816 0 663700 -389.38816 -389.38816 0.0035181346 0.045569912 0.026113538 -0.061129046 -389.38816 0 663800 -389.38816 -389.38816 0.0011411015 0.00093875977 0.0014660358 0.0010185089 -389.38816 0 663900 -389.38816 -389.38816 5.3239289e-06 5.3006496e-06 5.2717563e-06 5.3993807e-06 -389.38816 0 663954 -389.38816 -389.38816 -2.4387475e-09 8.2064711e-09 5.7629905e-09 -2.1285704e-08 -389.38816 0 Loop time of 0.697075 on 1 procs for 503 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 = -389.386978417 -389.388164036 -389.388164036 Force two-norm initial, final = 0.357973 2.91067e-11 Force max component initial, final = 0.315029 2.56138e-11 Final line search alpha, max atom move = 1 2.56138e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54015 | 0.54015 | 0.54015 | 0.0 | 77.49 Neigh | 0.067928 | 0.067928 | 0.067928 | 0.0 | 9.74 Comm | 0.031443 | 0.031443 | 0.031443 | 0.0 | 4.51 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.07 Other | | 0.05694 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 663954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663954 -389.33261 -389.33261 94.576892 -29.106081 57.967367 254.86939 -389.33261 0 664000 -389.33372 -389.33372 1.9530558 -0.36238917 -0.21361859 6.4351753 -389.33372 0 664100 -389.33373 -389.33373 0.47503683 -0.5556089 1.5297697 0.45094973 -389.33373 0 664200 -389.33373 -389.33373 1.2037088 0.83535417 2.7539858 0.021786399 -389.33373 0 664300 -389.33373 -389.33373 0.1820438 0.22965708 -0.13416585 0.45064018 -389.33373 0 664400 -389.33373 -389.33373 -6.706511e-05 0.00053082282 -0.00025225734 -0.00047976081 -389.33373 0 664500 -389.33373 -389.33373 -1.7845896e-05 -1.9307164e-05 -1.3186784e-05 -2.104374e-05 -389.33373 0 664600 -389.33373 -389.33373 -8.6634486e-09 -2.455424e-08 -2.5633843e-08 2.4197737e-08 -389.33373 0 664700 -389.33373 -389.33373 4.2831444e-08 9.790989e-08 3.239467e-08 -1.8102279e-09 -389.33373 0 664772 -389.33373 -389.33373 -2.7205452e-09 4.1738365e-09 -2.7594815e-10 -1.2059524e-08 -389.33373 0 Loop time of 0.730745 on 1 procs for 818 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 = -389.332613527 -389.33373141 -389.33373141 Force two-norm initial, final = 0.33943 1.5809e-11 Force max component initial, final = 0.306755 1.4513e-11 Final line search alpha, max atom move = 1 1.4513e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61499 | 0.61499 | 0.61499 | 0.0 | 84.16 Neigh | 0.014983 | 0.014983 | 0.014983 | 0.0 | 2.05 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 2.78 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.11 Other | | 0.07949 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664772 -389.28046 -389.28046 145.75092 77.620098 39.202123 320.43054 -389.28046 0 664800 -389.28167 -389.28167 -13.727141 -15.5476 -7.4630322 -18.17079 -389.28167 0 664900 -389.28173 -389.28173 -3.8795791 -4.763053 -2.8374728 -4.0382115 -389.28173 0 665000 -389.28174 -389.28174 0.68776381 0.04236828 -0.015225426 2.0361486 -389.28174 0 665100 -389.28174 -389.28174 0.22981891 0.41408709 0.57319775 -0.29782812 -389.28174 0 665200 -389.28174 -389.28174 0.032132502 0.012839725 0.038581122 0.044976657 -389.28174 0 665300 -389.28174 -389.28174 0.0021938557 0.0010723657 0.0033856101 0.0021235914 -389.28174 0 665400 -389.28174 -389.28174 9.4289207e-06 1.1990536e-05 5.7159182e-06 1.0580308e-05 -389.28174 0 665500 -389.28174 -389.28174 -4.8163613e-08 -4.6342965e-08 -5.7551589e-08 -4.0596285e-08 -389.28174 0 665600 -389.28174 -389.28174 -3.5908296e-09 -1.6767094e-09 6.9048967e-09 -1.6000676e-08 -389.28174 0 665604 -389.28174 -389.28174 -7.1463633e-09 -6.4245618e-09 -3.9254346e-09 -1.1089093e-08 -389.28174 0 Loop time of 1.40555 on 1 procs for 832 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 = -389.280456236 -389.281740418 -389.281740418 Force two-norm initial, final = 0.417451 1.63976e-11 Force max component initial, final = 0.385704 1.33469e-11 Final line search alpha, max atom move = 1 1.33469e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 84.58 Neigh | 0.048329 | 0.048329 | 0.048329 | 0.0 | 3.44 Comm | 0.039376 | 0.039376 | 0.039376 | 0.0 | 2.80 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1279 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665604 -389.23666 -389.23666 171.93344 139.87437 33.983962 341.94199 -389.23666 0 665700 -389.23771 -389.23771 0.61182728 0.80321086 1.0959853 -0.063714335 -389.23771 0 665800 -389.23771 -389.23771 0.033214972 0.024144524 0.021624342 0.053876051 -389.23771 0 665900 -389.23771 -389.23771 0.013152748 0.049659049 0.0064318063 -0.016632612 -389.23771 0 666000 -389.23771 -389.23771 0.009324672 0.0042126485 0.0038475321 0.019913835 -389.23771 0 666100 -389.23771 -389.23771 0.0002533492 -0.00022582512 0.00048851404 0.00049735867 -389.23771 0 666200 -389.23771 -389.23771 4.9772674e-06 3.7554544e-06 4.8256076e-06 6.3507402e-06 -389.23771 0 666300 -389.23771 -389.23771 1.7640405e-08 4.0148884e-08 -4.2543213e-08 5.5315544e-08 -389.23771 0 666345 -389.23771 -389.23771 -6.6436245e-09 1.2960821e-08 -9.1273179e-09 -2.3764377e-08 -389.23771 0 Loop time of 1.24651 on 1 procs for 741 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 = -389.236660617 -389.237712013 -389.237712013 Force two-norm initial, final = 0.456669 3.65018e-11 Force max component initial, final = 0.411673 2.86088e-11 Final line search alpha, max atom move = 1 2.86088e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0572 | 1.0572 | 1.0572 | 0.0 | 84.81 Neigh | 0.03932 | 0.03932 | 0.03932 | 0.0 | 3.15 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 1.69 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.03 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1278 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 666345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666345 -389.20346 -389.20346 187.77668 179.64813 30.876647 352.80525 -389.20346 0 666400 -389.20427 -389.20427 11.337802 17.840374 11.496019 4.6770127 -389.20427 0 666500 -389.20429 -389.20429 3.4217613 4.3657144 2.6405372 3.2590324 -389.20429 0 666600 -389.2043 -389.2043 0.088711584 -0.43878571 0.73736238 -0.032441918 -389.2043 0 666700 -389.2043 -389.2043 -0.0072992484 -0.007874419 -0.0074434762 -0.0065798499 -389.2043 0 666800 -389.2043 -389.2043 -1.2075241e-07 -1.4239482e-05 1.5593463e-05 -1.7162377e-06 -389.2043 0 666900 -389.2043 -389.2043 4.8903438e-09 2.2016258e-09 3.2773731e-09 9.1920326e-09 -389.2043 0 666938 -389.2043 -389.2043 2.0677029e-11 -2.7618938e-09 5.7680673e-09 -2.9441424e-09 -389.2043 0 Loop time of 0.650077 on 1 procs for 593 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 = -389.203455416 -389.204295094 -389.204295094 Force two-norm initial, final = 0.483656 9.77717e-12 Force max component initial, final = 0.424847 6.94899e-12 Final line search alpha, max atom move = 1 6.94899e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5081 | 0.5081 | 0.5081 | 0.0 | 78.16 Neigh | 0.027909 | 0.027909 | 0.027909 | 0.0 | 4.29 Comm | 0.015695 | 0.015695 | 0.015695 | 0.0 | 2.41 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.09765 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 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 : 666938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666938 -389.18016 -389.18016 196.49266 187.09183 31.169293 371.21686 -389.18016 0 667000 -389.1809 -389.1809 3.1157317 -1.6549912 5.8788008 5.1233854 -389.1809 0 667100 -389.18095 -389.18095 -2.5285317 -2.1133582 -2.1385188 -3.333718 -389.18095 0 667200 -389.18095 -389.18095 -1.0189947 -1.2942816 -0.94010105 -0.82260137 -389.18095 0 667300 -389.18095 -389.18095 -0.052640917 0.53608037 0.062493539 -0.75649666 -389.18095 0 667400 -389.18095 -389.18095 -0.27438034 -0.28252739 -0.29434687 -0.24626677 -389.18095 0 667500 -389.18095 -389.18095 -0.0028593957 -0.0016944742 0.0010909734 -0.0079746862 -389.18095 0 667600 -389.18095 -389.18095 -0.018594014 -0.024913937 -0.020254103 -0.010614003 -389.18095 0 667673 -389.18095 -389.18095 -0.00029068968 4.7378256e-05 -0.00026305823 -0.00065638906 -389.18095 0 Loop time of 0.705501 on 1 procs for 735 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180164352 -389.180948497 -389.180948497 Force two-norm initial, final = 0.505768 2.07483e-06 Force max component initial, final = 0.447125 7.90558e-07 Final line search alpha, max atom move = 1 7.90558e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60492 | 0.60492 | 0.60492 | 0.0 | 85.74 Neigh | 0.025742 | 0.025742 | 0.025742 | 0.0 | 3.65 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 2.64 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.0554 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667673 -389.16539 -389.16539 169.91025 105.7392 30.732038 373.25951 -389.16539 0 667700 -389.16598 -389.16598 -8.0098869 61.193169 -86.129717 0.90688755 -389.16598 0 667800 -389.16609 -389.16609 -2.0722525 -1.4698753 -1.4397568 -3.3071253 -389.16609 0 667900 -389.16609 -389.16609 -0.3060396 -0.056892176 -0.26987087 -0.59135574 -389.16609 0 668000 -389.16609 -389.16609 -0.16736609 0.22386304 -0.082917305 -0.643044 -389.16609 0 668100 -389.16609 -389.16609 0.0068349917 0.061593276 0.039223725 -0.080312026 -389.16609 0 668200 -389.16609 -389.16609 0.00023160711 -0.00019753197 0.00079002079 0.00010233251 -389.16609 0 668300 -389.16609 -389.16609 -2.9029362e-07 6.807607e-06 -2.9267886e-06 -4.7516992e-06 -389.16609 0 668400 -389.16609 -389.16609 -2.5229028e-06 -2.8528097e-06 -2.719844e-06 -1.9960548e-06 -389.16609 0 668500 -389.16609 -389.16609 -6.7819315e-09 -1.6439327e-08 -2.4961794e-10 -3.656849e-09 -389.16609 0 668595 -389.16609 -389.16609 2.7555479e-09 -1.4504512e-09 5.2535226e-09 4.4635723e-09 -389.16609 0 Loop time of 0.755614 on 1 procs for 922 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 = -389.165389855 -389.166088973 -389.166088973 Force two-norm initial, final = 0.471351 8.64168e-12 Force max component initial, final = 0.449696 6.33178e-12 Final line search alpha, max atom move = 1 6.33178e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63251 | 0.63251 | 0.63251 | 0.0 | 83.71 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 3.19 Comm | 0.024564 | 0.024564 | 0.024564 | 0.0 | 3.25 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.12 Other | | 0.07333 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 668595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668595 -389.15856 -389.15856 130.98505 4.2659417 26.52503 362.16418 -389.15856 0 668600 -389.1589 -389.1589 67.471577 74.225405 74.554337 53.634989 -389.1589 0 668700 -389.15919 -389.15919 1.1109802 -1.5075702 3.1794468 1.6610641 -389.15919 0 668800 -389.15919 -389.15919 2.2340733 -2.0787239 6.513072 2.2678719 -389.15919 0 668900 -389.15919 -389.15919 1.0829138 2.1255878 0.75927491 0.36387852 -389.15919 0 669000 -389.15919 -389.15919 0.22342614 0.096330568 0.41402764 0.15992022 -389.15919 0 669079 -389.15919 -389.15919 -0.0024611599 -0.0066631753 -0.0028341512 0.0021138469 -389.15919 0 Loop time of 0.398844 on 1 procs for 484 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 = -389.158558 -389.159190768 -389.159190768 Force two-norm initial, final = 0.439562 1.90511e-05 Force max component initial, final = 0.436422 8.03155e-06 Final line search alpha, max atom move = 1 8.03155e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32605 | 0.32605 | 0.32605 | 0.0 | 81.75 Neigh | 0.019736 | 0.019736 | 0.019736 | 0.0 | 4.95 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 3.42 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.03882 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 669079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669079 -389.16069 -389.16069 105.93498 -48.769446 34.659237 331.91515 -389.16069 0 669100 -389.1611 -389.1611 -6.0367153 23.863417 -10.685874 -31.287689 -389.1611 0 669200 -389.16122 -389.16122 -0.29361821 -0.46875042 -0.31421835 -0.097885848 -389.16122 0 669300 -389.16122 -389.16122 -0.38412609 -0.92109629 -0.18445197 -0.046830007 -389.16122 0 669400 -389.16122 -389.16122 -0.028181039 0.035856874 -0.019201841 -0.10119815 -389.16122 0 669500 -389.16122 -389.16122 0.00019896746 -0.0018786995 -0.0010848997 0.0035605016 -389.16122 0 669600 -389.16122 -389.16122 2.5446598e-08 -9.6671133e-08 1.0177634e-07 7.123459e-08 -389.16122 0 669659 -389.16122 -389.16122 1.4983589e-08 1.3780823e-08 1.5756859e-08 1.5413085e-08 -389.16122 0 Loop time of 0.612684 on 1 procs for 580 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 = -389.160686205 -389.161224033 -389.161224033 Force two-norm initial, final = 0.408165 3.49659e-11 Force max component initial, final = 0.400039 1.89952e-11 Final line search alpha, max atom move = 1 1.89952e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47923 | 0.47923 | 0.47923 | 0.0 | 78.22 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 4.45 Comm | 0.015965 | 0.015965 | 0.015965 | 0.0 | 2.61 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.09 Other | | 0.08957 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 65 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 : 669659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669659 -389.17263 -389.17263 72.944362 -82.417046 44.866985 256.38315 -389.17263 0 669700 -389.17296 -389.17296 -7.9746323 -5.7657095 -8.1549215 -10.003266 -389.17296 0 669800 -389.17298 -389.17298 0.26153118 0.26719677 0.11367526 0.40372152 -389.17298 0 669900 -389.17298 -389.17298 -0.059801276 -0.084687767 -0.08300437 -0.01171169 -389.17298 0 670000 -389.17298 -389.17298 -0.03138128 -0.024789529 -0.032038956 -0.037315356 -389.17298 0 670100 -389.17298 -389.17298 1.4821938e-07 -7.8921773e-06 8.0255486e-06 3.1128692e-07 -389.17298 0 670200 -389.17298 -389.17298 2.8710174e-08 4.094157e-08 2.9850546e-08 1.5338407e-08 -389.17298 0 670247 -389.17298 -389.17298 -2.7731863e-08 -4.72943e-08 -5.4446468e-09 -3.0456642e-08 -389.17298 0 Loop time of 0.644164 on 1 procs for 588 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 = -389.172627508 -389.172977032 -389.172977032 Force two-norm initial, final = 0.331412 6.98589e-11 Force max component initial, final = 0.309049 5.7027e-11 Final line search alpha, max atom move = 1 5.7027e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56526 | 0.56526 | 0.56526 | 0.0 | 87.75 Neigh | 0.015252 | 0.015252 | 0.015252 | 0.0 | 2.37 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 2.61 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.04614 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 670247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670247 -389.19209 -389.19209 23.546199 -115.25874 49.895665 136.00167 -389.19209 0 670300 -389.19237 -389.19237 -1.0336068 -0.81891188 -0.64363694 -1.6382715 -389.19237 0 670400 -389.19238 -389.19238 0.088141641 0.49446532 -0.18831226 -0.041728139 -389.19238 0 670500 -389.19238 -389.19238 0.034318827 -0.14170561 0.22894553 0.015716557 -389.19238 0 670600 -389.19238 -389.19238 -0.012702071 -0.020591934 -0.029356721 0.011842443 -389.19238 0 670700 -389.19238 -389.19238 0.00011183159 -0.00090008414 0.00029170759 0.00094387132 -389.19238 0 670800 -389.19238 -389.19238 3.1958374e-07 2.741308e-07 1.2009883e-07 5.645216e-07 -389.19238 0 670900 -389.19238 -389.19238 4.6004381e-08 4.6247444e-08 6.0210419e-08 3.1555278e-08 -389.19238 0 670916 -389.19238 -389.19238 1.2136017e-08 -3.5102343e-09 1.4802429e-08 2.5115858e-08 -389.19238 0 Loop time of 1.20852 on 1 procs for 669 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 = -389.192087772 -389.192381074 -389.192381074 Force two-norm initial, final = 0.231122 3.71747e-11 Force max component initial, final = 0.163955 3.0273e-11 Final line search alpha, max atom move = 1 3.0273e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9801 | 0.9801 | 0.9801 | 0.0 | 81.10 Neigh | 0.041067 | 0.041067 | 0.041067 | 0.0 | 3.40 Comm | 0.053008 | 0.053008 | 0.053008 | 0.0 | 4.39 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.07 Other | | 0.1333 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 670916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670916 -389.21769 -389.21769 -22.758529 -125.73527 46.204464 11.255224 -389.21769 0 671000 -389.21821 -389.21821 -0.2785368 -0.036044024 -0.2606603 -0.53890607 -389.21821 0 671100 -389.21821 -389.21821 0.21954565 0.083508938 0.21198559 0.36314243 -389.21821 0 671200 -389.21821 -389.21821 -0.011403364 -0.010356327 -0.0092857922 -0.014567973 -389.21821 0 671300 -389.21821 -389.21821 3.0549918e-06 1.8240834e-05 -8.4076646e-06 -6.681945e-07 -389.21821 0 671384 -389.21821 -389.21821 2.7181167e-07 4.7666979e-07 3.6051289e-07 -2.1747664e-08 -389.21821 0 Loop time of 0.584477 on 1 procs for 468 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217690104 -389.218211 -389.218211 Force two-norm initial, final = 0.182392 2.25817e-09 Force max component initial, final = 0.151582 5.7475e-10 Final line search alpha, max atom move = 1 5.7475e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47168 | 0.47168 | 0.47168 | 0.0 | 80.70 Neigh | 0.022749 | 0.022749 | 0.022749 | 0.0 | 3.89 Comm | 0.014463 | 0.014463 | 0.014463 | 0.0 | 2.47 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.07489 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 671384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671384 -389.24777 -389.24777 -52.845721 -115.41312 33.580582 -76.704624 -389.24777 0 671400 -389.24844 -389.24844 -4.3097939 -0.029200435 -4.7844377 -8.1157437 -389.24844 0 671500 -389.24848 -389.24848 -2.0256501 -2.6190498 -2.3709991 -1.0869014 -389.24848 0 671600 -389.24848 -389.24848 0.064128042 -0.41682544 0.80350543 -0.19429586 -389.24848 0 671700 -389.24848 -389.24848 0.80255296 0.57116026 0.41310007 1.4233985 -389.24848 0 671800 -389.24848 -389.24848 0.0017993484 0.020914356 -0.0081489686 -0.0073673417 -389.24848 0 671900 -389.24848 -389.24848 0.0017629747 0.0026296508 -0.0034118171 0.0060710903 -389.24848 0 671983 -389.24848 -389.24848 -8.5978739e-05 -9.4013903e-05 -6.3999602e-05 -9.9922712e-05 -389.24848 0 Loop time of 1.01497 on 1 procs for 599 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247769136 -389.248478494 -389.248478494 Force two-norm initial, final = 0.194211 1.83698e-07 Force max component initial, final = 0.13913 1.20454e-07 Final line search alpha, max atom move = 1 1.20454e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90472 | 0.90472 | 0.90472 | 0.0 | 89.14 Neigh | 0.013292 | 0.013292 | 0.013292 | 0.0 | 1.31 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 1.89 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.07677 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 671983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671983 -389.27779 -389.27779 -71.840203 -96.82148 8.6985387 -127.39767 -389.27779 0 672000 -389.27846 -389.27846 9.6592694 17.394844 8.9036696 2.6792946 -389.27846 0 672100 -389.27852 -389.27852 0.86934266 -0.56573297 1.8610484 1.3127126 -389.27852 0 672200 -389.27852 -389.27852 2.1079259 1.3949818 2.5548758 2.3739202 -389.27852 0 672300 -389.27852 -389.27852 0.74326848 0.89151144 0.28954824 1.0487458 -389.27852 0 672400 -389.27852 -389.27852 0.086679658 0.12587719 0.12444381 0.0097179695 -389.27852 0 672500 -389.27852 -389.27852 0.00064414093 -0.00042603195 -0.00042345477 0.0027819095 -389.27852 0 672600 -389.27852 -389.27852 -1.0896985e-06 -1.4504385e-05 -1.0545301e-05 2.178059e-05 -389.27852 0 672635 -389.27852 -389.27852 2.9238887e-05 5.6873797e-05 4.5902703e-05 -1.5059839e-05 -389.27852 0 Loop time of 0.687845 on 1 procs for 652 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 = -389.27779173 -389.278520949 -389.278520949 Force two-norm initial, final = 0.209846 9.02568e-08 Force max component initial, final = 0.153559 6.85481e-08 Final line search alpha, max atom move = 1 6.85481e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55195 | 0.55195 | 0.55195 | 0.0 | 80.24 Neigh | 0.035202 | 0.035202 | 0.035202 | 0.0 | 5.12 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 3.18 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.12 Other | | 0.07786 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 672635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672635 -389.30458 -389.30458 -58.712432 -39.87483 -11.674225 -124.58824 -389.30458 0 672700 -389.30502 -389.30502 -3.5447804 -10.853352 -2.5057941 2.7248051 -389.30502 0 672800 -389.30503 -389.30503 -0.50232534 -0.77961664 -0.25628404 -0.47107535 -389.30503 0 672900 -389.30503 -389.30503 -0.25679601 -0.88592196 0.23945189 -0.12391796 -389.30503 0 673000 -389.30503 -389.30503 0.00095383637 -0.0023494612 0.0027903528 0.0024206175 -389.30503 0 673100 -389.30503 -389.30503 3.7454628e-05 -0.00041870517 -0.00063955939 0.0011706284 -389.30503 0 673200 -389.30503 -389.30503 2.2481799e-07 2.4749985e-07 3.3959242e-08 3.9299488e-07 -389.30503 0 673300 -389.30503 -389.30503 7.577089e-09 2.1937284e-08 2.5997106e-08 -2.5203124e-08 -389.30503 0 673337 -389.30503 -389.30503 1.0603071e-09 9.6750966e-10 -2.8445836e-09 5.0579952e-09 -389.30503 0 Loop time of 1.29199 on 1 procs for 702 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 = -389.304579632 -389.305025462 -389.305025462 Force two-norm initial, final = 0.168284 9.17572e-12 Force max component initial, final = 0.150149 6.09612e-12 Final line search alpha, max atom move = 1 6.09612e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.065 | 1.065 | 1.065 | 0.0 | 82.43 Neigh | 0.065142 | 0.065142 | 0.065142 | 0.0 | 5.04 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 1.72 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.07 Other | | 0.1386 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 673337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673337 -389.324 -389.324 -22.620752 43.396873 -21.501877 -89.757252 -389.324 0 673400 -389.32413 -389.32413 -0.49256263 -0.094752622 -0.90438531 -0.47854995 -389.32413 0 673500 -389.32413 -389.32413 0.39458976 0.41096565 0.52444713 0.2483565 -389.32413 0 673600 -389.32413 -389.32413 0.027635616 0.060123747 -0.07009728 0.092880381 -389.32413 0 673700 -389.32413 -389.32413 0.072992804 0.38712945 -0.10353358 -0.06461746 -389.32413 0 673800 -389.32413 -389.32413 7.4668403e-05 -2.2533675e-06 9.2790409e-05 0.00013346817 -389.32413 0 673900 -389.32413 -389.32413 2.1395389e-07 3.6825522e-07 -1.9894855e-07 4.72555e-07 -389.32413 0 674000 -389.32413 -389.32413 -8.1148566e-08 -1.0263332e-07 -5.2279372e-08 -8.8533007e-08 -389.32413 0 674100 -389.32413 -389.32413 -5.8280282e-09 -1.1757182e-09 -1.0576898e-08 -5.7314684e-09 -389.32413 0 674152 -389.32413 -389.32413 -1.4691145e-10 6.8155522e-10 -4.783808e-10 -6.4390876e-10 -389.32413 0 Loop time of 1.36499 on 1 procs for 815 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 = -389.323999799 -389.324128084 -389.324128084 Force two-norm initial, final = 0.125333 1.58182e-12 Force max component initial, final = 0.108156 8.2112e-13 Final line search alpha, max atom move = 1 8.2112e-13 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 83.41 Neigh | 0.025746 | 0.025746 | 0.025746 | 0.0 | 1.89 Comm | 0.034342 | 0.034342 | 0.034342 | 0.0 | 2.52 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.07 Other | | 0.1653 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 674152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674152 -389.33178 -389.33178 14.802792 114.54437 -14.99785 -55.138144 -389.33178 0 674200 -389.33181 -389.33181 5.9392162 6.5840639 2.0386908 9.1948939 -389.33181 0 674300 -389.33181 -389.33181 1.32156 1.2820534 2.3340556 0.34857091 -389.33181 0 674400 -389.33181 -389.33181 0.28466813 0.14848341 0.25059395 0.45492704 -389.33181 0 674500 -389.33181 -389.33181 0.14311234 0.04041165 0.3351095 0.053815878 -389.33181 0 674600 -389.33181 -389.33181 0.00018756734 0.00011855067 0.00035452976 8.9621601e-05 -389.33181 0 674700 -389.33181 -389.33181 -5.7990184e-07 1.7330683e-06 -9.0743675e-06 5.6015937e-06 -389.33181 0 674800 -389.33181 -389.33181 1.575385e-08 9.7699663e-09 1.5782435e-08 2.170915e-08 -389.33181 0 674900 -389.33181 -389.33181 -1.0743243e-09 9.0500901e-09 1.5757418e-09 -1.3848805e-08 -389.33181 0 675000 -389.33181 -389.33181 4.130125e-09 2.4615561e-09 5.8190146e-09 4.1098043e-09 -389.33181 0 675028 -389.33181 -389.33181 -1.7217338e-09 -4.2942613e-10 -9.2434005e-10 -3.8114351e-09 -389.33181 0 Loop time of 1.2932 on 1 procs for 876 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 = -389.331777914 -389.331812636 -389.331812636 Force two-norm initial, final = 0.154704 4.88055e-12 Force max component initial, final = 0.138015 4.59301e-12 Final line search alpha, max atom move = 1 4.59301e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 81.47 Neigh | 0.024441 | 0.024441 | 0.024441 | 0.0 | 1.89 Comm | 0.052312 | 0.052312 | 0.052312 | 0.0 | 4.05 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.1618 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 675028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675028 -389.32421 -389.32421 37.872072 154.13284 -1.9525104 -38.56411 -389.32421 0 675100 -389.32434 -389.32434 0.24681718 0.43614455 0.081813408 0.22249357 -389.32434 0 675141 -389.32434 -389.32434 -0.026312704 -0.089789914 0.0084315032 0.0024202983 -389.32434 0 Loop time of 0.175358 on 1 procs for 113 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 = -389.324207573 -389.324339286 -389.324339286 Force two-norm initial, final = 0.195678 0.000162914 Force max component initial, final = 0.185717 0.000108174 Final line search alpha, max atom move = 1 0.000108174 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12573 | 0.12573 | 0.12573 | 0.0 | 71.70 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 12.30 Comm | 0.0031226 | 0.0031226 | 0.0031226 | 0.0 | 1.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.06 Other | | 0.02481 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675141 -389.29849 -389.29849 38.664906 133.89024 3.5773982 -21.472917 -389.29849 0 675200 -389.29885 -389.29885 -0.16522926 -0.36073347 -0.069918935 -0.065035372 -389.29885 0 675300 -389.29885 -389.29885 -0.021353062 -0.03821978 -0.0044827118 -0.021356696 -389.29885 0 675400 -389.29885 -389.29885 -0.0046109566 -0.0098293336 -0.0011815711 -0.0028219651 -389.29885 0 675461 -389.29885 -389.29885 0.00016787626 0.00021982422 0.00011281472 0.00017098985 -389.29885 0 Loop time of 0.25894 on 1 procs for 320 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298485941 -389.298850144 -389.298850144 Force two-norm initial, final = 0.178631 5.15492e-07 Force max component initial, final = 0.161336 2.64863e-07 Final line search alpha, max atom move = 1 2.64863e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20787 | 0.20787 | 0.20787 | 0.0 | 80.28 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 6.78 Comm | 0.0080335 | 0.0080335 | 0.0080335 | 0.0 | 3.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.12 Other | | 0.02511 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 675461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675461 -389.25279 -389.25279 53.522542 92.791798 7.3727838 60.403043 -389.25279 0 675500 -389.25382 -389.25382 -1.1492545 1.0494799 -1.7953299 -2.7019135 -389.25382 0 675600 -389.25383 -389.25383 -0.14605955 -0.18587051 -0.13824732 -0.11406082 -389.25383 0 675700 -389.25383 -389.25383 -0.00080484564 -0.00059342267 0.00013182293 -0.0019529372 -389.25383 0 675736 -389.25383 -389.25383 -0.00062468556 -0.0012627841 0.00029271623 -0.00090398877 -389.25383 0 Loop time of 0.322825 on 1 procs for 275 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 = -389.252789543 -389.253825633 -389.253825633 Force two-norm initial, final = 0.181807 3.68228e-06 Force max component initial, final = 0.11182 1.5218e-06 Final line search alpha, max atom move = 1 1.5218e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27122 | 0.27122 | 0.27122 | 0.0 | 84.01 Neigh | 0.0079529 | 0.0079529 | 0.0079529 | 0.0 | 2.46 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 6.13 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.09 Other | | 0.02351 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 675736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675736 -389.18793 -389.18793 54.70519 24.395827 6.3934991 133.32624 -389.18793 0 675800 -389.18975 -389.18975 -1.5971361 -3.0651441 -2.3194682 0.59320413 -389.18975 0 675900 -389.18975 -389.18975 -0.38212154 -0.58478252 -0.12168907 -0.43989303 -389.18975 0 676000 -389.18975 -389.18975 0.085397562 0.35892964 -0.18783898 0.085102027 -389.18975 0 676100 -389.18975 -389.18975 -0.054333733 -0.058685243 -0.026246463 -0.078069494 -389.18975 0 676200 -389.18975 -389.18975 -0.00018031912 -0.0013918423 -0.0014590984 0.0023099834 -389.18975 0 676256 -389.18975 -389.18975 -9.8749632e-06 -1.0836838e-05 -2.6311066e-05 7.5230138e-06 -389.18975 0 Loop time of 0.778252 on 1 procs for 520 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 = -389.187925271 -389.189752958 -389.189752958 Force two-norm initial, final = 0.232494 8.90981e-08 Force max component initial, final = 0.160681 3.17105e-08 Final line search alpha, max atom move = 1 3.17105e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64113 | 0.64113 | 0.64113 | 0.0 | 82.38 Neigh | 0.036307 | 0.036307 | 0.036307 | 0.0 | 4.67 Comm | 0.013404 | 0.013404 | 0.013404 | 0.0 | 1.72 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.06 Other | | 0.08685 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 47 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 : 676256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676256 -389.10658 -389.10658 33.294738 -73.926743 -12.493505 186.30446 -389.10658 0 676300 -389.10902 -389.10902 4.6094816 7.1507365 2.1550784 4.5226299 -389.10902 0 676400 -389.10903 -389.10903 -0.20644342 0.084429201 0.071491786 -0.77525125 -389.10903 0 676500 -389.10903 -389.10903 -0.084787652 -0.10096356 -0.083885985 -0.069513415 -389.10903 0 676600 -389.10903 -389.10903 -0.01324648 -0.013713988 -0.012009103 -0.014016348 -389.10903 0 676700 -389.10903 -389.10903 -7.6221668e-07 2.5012579e-05 -1.8962108e-05 -8.3371219e-06 -389.10903 0 676800 -389.10903 -389.10903 -1.0234056e-09 3.0294654e-08 -1.3815071e-08 -1.95498e-08 -389.10903 0 676900 -389.10903 -389.10903 -2.884151e-10 -3.9577497e-09 9.0030836e-09 -5.9105792e-09 -389.10903 0 676904 -389.10903 -389.10903 1.8011115e-09 1.4103899e-09 5.2569165e-09 -1.263972e-09 -389.10903 0 Loop time of 0.96943 on 1 procs for 648 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 = -389.106584287 -389.109029489 -389.109029489 Force two-norm initial, final = 0.308571 1.12964e-11 Force max component initial, final = 0.224549 6.33603e-12 Final line search alpha, max atom move = 1 6.33603e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7736 | 0.7736 | 0.7736 | 0.0 | 79.80 Neigh | 0.06056 | 0.06056 | 0.06056 | 0.0 | 6.25 Comm | 0.044162 | 0.044162 | 0.044162 | 0.0 | 4.56 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.09037 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676904 -389.01388 -389.01388 39.157365 -114.82213 -34.108731 266.40295 -389.01388 0 677000 -389.0171 -389.0171 -0.48691006 -0.35053204 -0.61028116 -0.49991697 -389.0171 0 677100 -389.0171 -389.0171 -0.62382034 -0.36734526 -0.47401314 -1.0301026 -389.0171 0 677200 -389.0171 -389.0171 0.073738078 0.056096657 0.061135934 0.10398164 -389.0171 0 677300 -389.0171 -389.0171 9.7778891e-05 -0.014672445 0.003688843 0.011276938 -389.0171 0 677400 -389.0171 -389.0171 3.1868217e-06 7.5679232e-06 6.8688074e-07 1.305661e-06 -389.0171 0 677500 -389.0171 -389.0171 1.0546938e-08 1.2595672e-08 6.4214741e-09 1.2623668e-08 -389.0171 0 677600 -389.0171 -389.0171 1.1691692e-08 6.7351069e-09 2.0645989e-08 7.6939787e-09 -389.0171 0 677648 -389.0171 -389.0171 1.1130897e-09 3.2108792e-09 -4.3039119e-10 5.5878106e-10 -389.0171 0 Loop time of 1.18602 on 1 procs for 744 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 = -389.013878572 -389.017097445 -389.017097445 Force two-norm initial, final = 0.41201 4.14097e-12 Force max component initial, final = 0.321113 3.87161e-12 Final line search alpha, max atom move = 1 3.87161e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92021 | 0.92021 | 0.92021 | 0.0 | 77.59 Neigh | 0.048514 | 0.048514 | 0.048514 | 0.0 | 4.09 Comm | 0.063563 | 0.063563 | 0.063563 | 0.0 | 5.36 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.1528 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677648 -388.91777 -388.91777 72.140438 -109.54296 -46.927899 372.89218 -388.91777 0 677700 -388.92184 -388.92184 -11.726145 -42.982077 3.1917593 4.6118828 -388.92184 0 677800 -388.92191 -388.92191 0.66129848 1.6629012 -0.59792293 0.9189172 -388.92191 0 677900 -388.92191 -388.92191 0.00049704103 0.00086211048 0.00035995523 0.00026905737 -388.92191 0 678000 -388.92191 -388.92191 -3.2182677e-05 6.9664344e-05 6.9500641e-06 -0.00017316244 -388.92191 0 678100 -388.92191 -388.92191 -2.0164377e-09 -8.3035984e-09 -6.8856144e-09 9.1398997e-09 -388.92191 0 678189 -388.92191 -388.92191 -3.6205766e-09 -3.6863118e-09 -9.2027548e-09 2.0273367e-09 -388.92191 0 Loop time of 0.795193 on 1 procs for 541 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 = -388.917765778 -388.921905699 -388.921905699 Force two-norm initial, final = 0.524919 1.31095e-11 Force max component initial, final = 0.449521 1.10961e-11 Final line search alpha, max atom move = 1 1.10961e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62921 | 0.62921 | 0.62921 | 0.0 | 79.13 Neigh | 0.081177 | 0.081177 | 0.081177 | 0.0 | 10.21 Comm | 0.026995 | 0.026995 | 0.026995 | 0.0 | 3.39 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.07 Other | | 0.05717 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 678189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678189 -388.89249 -388.89249 141.90886 52.333447 23.550646 349.84249 -388.89249 0 678200 -388.8934 -388.8934 22.464816 22.57556 22.334501 22.484387 -388.8934 0 678300 -388.8938 -388.8938 0.75166714 -1.8605741 5.2002305 -1.084655 -388.8938 0 678400 -388.8938 -388.8938 -0.062032703 0.0087905518 -0.090879647 -0.10400901 -388.8938 0 678500 -388.8938 -388.8938 -0.01331236 -0.014255985 -0.0092118423 -0.016469252 -388.8938 0 678600 -388.8938 -388.8938 -8.2558362e-05 8.4432785e-07 -0.00014390951 -0.0001046099 -388.8938 0 678700 -388.8938 -388.8938 -6.8769028e-09 8.6982964e-08 -7.2576029e-08 -3.5037643e-08 -388.8938 0 678748 -388.8938 -388.8938 -9.7542437e-09 -1.2293928e-08 -1.0973849e-08 -5.9949539e-09 -388.8938 0 Loop time of 0.462576 on 1 procs for 559 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 = -388.892489822 -388.893798843 -388.893798843 Force two-norm initial, final = 0.437535 4.56487e-11 Force max component initial, final = 0.421822 1.48287e-11 Final line search alpha, max atom move = 1 1.48287e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3733 | 0.3733 | 0.3733 | 0.0 | 80.70 Neigh | 0.031045 | 0.031045 | 0.031045 | 0.0 | 6.71 Comm | 0.015686 | 0.015686 | 0.015686 | 0.0 | 3.39 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.12 Other | | 0.04187 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 678748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678748 -388.7995 -388.7995 128.60527 -35.643204 -37.334624 458.79364 -388.7995 0 678800 -388.80443 -388.80443 -2.0320384 -4.8531098 0.57842006 -1.8214254 -388.80443 0 678900 -388.80457 -388.80457 0.39347817 0.36200458 0.41549393 0.40293602 -388.80457 0 679000 -388.80457 -388.80457 -0.20512264 -0.23952167 -0.235884 -0.13996225 -388.80457 0 679100 -388.80457 -388.80457 0.10569354 0.34325583 -0.25593337 0.22975814 -388.80457 0 679175 -388.80457 -388.80457 0.0034695647 0.057517751 -0.0086128664 -0.038496191 -388.80457 0 Loop time of 0.489562 on 1 procs for 427 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.799499641 -388.804570037 -388.804570037 Force two-norm initial, final = 0.600294 8.55583e-05 Force max component initial, final = 0.553344 6.9412e-05 Final line search alpha, max atom move = 1 6.9412e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3999 | 0.3999 | 0.3999 | 0.0 | 81.69 Neigh | 0.028017 | 0.028017 | 0.028017 | 0.0 | 5.72 Comm | 0.011974 | 0.011974 | 0.011974 | 0.0 | 2.45 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.04919 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679175 -388.72359 -388.72359 203.47333 92.360321 1.9554885 516.10419 -388.72359 0 679200 -388.72928 -388.72928 -16.812345 23.862075 34.792681 -109.09179 -388.72928 0 679300 -388.72998 -388.72998 3.0110806 4.329487 5.8817145 -1.1779596 -388.72998 0 679400 -388.72999 -388.72999 0.12544441 -0.43728359 0.16382531 0.64979152 -388.72999 0 679500 -388.72999 -388.72999 0.047244067 0.066676186 0.054949818 0.020106197 -388.72999 0 679600 -388.72999 -388.72999 -6.1357471e-05 -0.00019662142 -0.00023735641 0.00024990542 -388.72999 0 679700 -388.72999 -388.72999 2.6729543e-07 3.5732788e-07 2.6868717e-07 1.7587124e-07 -388.72999 0 679791 -388.72999 -388.72999 1.2426943e-08 1.2704837e-08 1.2773826e-08 1.1802165e-08 -388.72999 0 Loop time of 0.563248 on 1 procs for 616 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 = -388.723588658 -388.729993594 -388.729993594 Force two-norm initial, final = 0.670575 2.66231e-11 Force max component initial, final = 0.622731 1.54245e-11 Final line search alpha, max atom move = 1 1.54245e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43963 | 0.43963 | 0.43963 | 0.0 | 78.05 Neigh | 0.057165 | 0.057165 | 0.057165 | 0.0 | 10.15 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 3.08 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.04835 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 679791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679791 -388.66938 -388.66938 244.26356 217.09311 29.161871 486.53569 -388.66938 0 679800 -388.67358 -388.67358 -10.990849 -54.961971 17.384777 4.6046457 -388.67358 0 679900 -388.6759 -388.6759 6.2677776 11.964252 -0.80371305 7.6427937 -388.6759 0 680000 -388.67593 -388.67593 4.4703007 8.5941541 2.9084368 1.9083112 -388.67593 0 680100 -388.67597 -388.67597 -12.318084 -6.1814741 -8.7253485 -22.047431 -388.67597 0 680200 -388.67601 -388.67601 -0.0041307944 -0.029776925 -0.0018362862 0.019220828 -388.67601 0 680300 -388.67601 -388.67601 -0.045372691 -0.047801762 -0.042827852 -0.04548846 -388.67601 0 680400 -388.67601 -388.67601 -0.021919076 -0.082995592 0.044383507 -0.027145144 -388.67601 0 680454 -388.67601 -388.67601 -0.015339835 -0.012570127 -0.022994951 -0.010454427 -388.67601 0 Loop time of 0.90671 on 1 procs for 663 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 = -388.669376824 -388.676011056 -388.676011056 Force two-norm initial, final = 0.673529 4.55639e-05 Force max component initial, final = 0.587468 2.7794e-05 Final line search alpha, max atom move = 1 2.7794e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74129 | 0.74129 | 0.74129 | 0.0 | 81.76 Neigh | 0.049507 | 0.049507 | 0.049507 | 0.0 | 5.46 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 2.03 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.08 Other | | 0.09663 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 680454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680454 -388.63623 -388.63623 229.7221 259.12874 18.047972 411.9896 -388.63623 0 680500 -388.64167 -388.64167 93.943152 85.162151 73.649993 123.01731 -388.64167 0 680600 -388.64256 -388.64256 6.2407447 -0.11499513 10.01304 8.8241891 -388.64256 0 680700 -388.64257 -388.64257 -0.43628424 -1.0978561 0.21813503 -0.42913162 -388.64257 0 680800 -388.64257 -388.64257 0.16492842 0.19324615 0.14950638 0.15203272 -388.64257 0 680900 -388.64257 -388.64257 7.1961669e-05 -0.00054543932 -0.00032908187 0.0010904062 -388.64257 0 681000 -388.64257 -388.64257 6.0994614e-06 1.0807904e-05 7.5279835e-06 -3.7503448e-08 -388.64257 0 681100 -388.64257 -388.64257 1.2699583e-08 -5.0383181e-08 -3.8617792e-09 9.2343708e-08 -388.64257 0 681200 -388.64257 -388.64257 2.1474735e-09 1.1492883e-09 3.7225255e-09 1.5706067e-09 -388.64257 0 681240 -388.64257 -388.64257 1.4662677e-08 2.317377e-08 8.1590092e-09 1.2655252e-08 -388.64257 0 Loop time of 1.33057 on 1 procs for 786 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 = -388.636233691 -388.642568439 -388.642568439 Force two-norm initial, final = 0.609923 3.52774e-11 Force max component initial, final = 0.497922 2.80336e-11 Final line search alpha, max atom move = 1 2.80336e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99197 | 0.99197 | 0.99197 | 0.0 | 74.55 Neigh | 0.16008 | 0.16008 | 0.16008 | 0.0 | 12.03 Comm | 0.023217 | 0.023217 | 0.023217 | 0.0 | 1.74 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.1543 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 681240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681240 -388.62176 -388.62176 192.08001 288.64371 -9.4419727 297.03829 -388.62176 0 681300 -388.62511 -388.62511 -16.451993 -10.15694 -15.903222 -23.295815 -388.62511 0 681400 -388.62535 -388.62535 -8.3570137 -7.4758739 -7.8990454 -9.6961218 -388.62535 0 681500 -388.62557 -388.62557 1.2163612 0.96474064 0.33878189 2.3455611 -388.62557 0 681600 -388.62561 -388.62561 0.062298601 0.42306755 -0.49065553 0.25448379 -388.62561 0 681700 -388.62561 -388.62561 -0.96238196 -1.0220257 -1.0451224 -0.81999783 -388.62561 0 681800 -388.62561 -388.62561 -0.08680455 0.23977263 -0.52496831 0.024782038 -388.62561 0 681900 -388.62561 -388.62561 -0.037033208 -0.083148881 0.049859739 -0.07781048 -388.62561 0 681923 -388.62561 -388.62561 0.032012716 0.11753237 -0.043784328 0.022290105 -388.62561 0 Loop time of 0.909554 on 1 procs for 683 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62176311 -388.6256107 -388.6256107 Force two-norm initial, final = 0.51552 0.000163772 Force max component initial, final = 0.35938 0.000142278 Final line search alpha, max atom move = 1 0.000142278 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65861 | 0.65861 | 0.65861 | 0.0 | 72.41 Neigh | 0.15472 | 0.15472 | 0.15472 | 0.0 | 17.01 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 2.48 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.08 Other | | 0.07283 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681923 -388.61615 -388.61615 131.06326 254.11437 -22.313785 161.38921 -388.61615 0 682000 -388.61743 -388.61743 -0.87458318 -0.49550796 -9.6065438 7.4783022 -388.61743 0 682100 -388.61751 -388.61751 -0.52540767 -1.510186 -0.50623945 0.44020244 -388.61751 0 682200 -388.61751 -388.61751 -0.16071116 -0.44729262 -0.19094939 0.15610853 -388.61751 0 682300 -388.61751 -388.61751 -0.031844531 -0.038083641 -0.034695211 -0.022754741 -388.61751 0 682400 -388.61751 -388.61751 -0.048405291 -0.054241269 0.0048278896 -0.095802493 -388.61751 0 682500 -388.61751 -388.61751 0.00034038414 -0.00088216304 0.00017500916 0.0017283063 -388.61751 0 682600 -388.61751 -388.61751 -2.0765844e-06 2.5523463e-07 7.2553141e-06 -1.3740302e-05 -388.61751 0 682700 -388.61751 -388.61751 -1.7278897e-08 3.6293677e-07 -3.4469724e-07 -7.0076215e-08 -388.61751 0 682788 -388.61751 -388.61751 -7.6979994e-09 -8.9106246e-09 -8.0928908e-09 -6.0904827e-09 -388.61751 0 Loop time of 1.31844 on 1 procs for 865 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 = -388.616152795 -388.617505964 -388.617505964 Force two-norm initial, final = 0.372844 2.24011e-11 Force max component initial, final = 0.307694 1.07918e-11 Final line search alpha, max atom move = 1 1.07918e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 85.73 Neigh | 0.03935 | 0.03935 | 0.03935 | 0.0 | 2.98 Comm | 0.046632 | 0.046632 | 0.046632 | 0.0 | 3.54 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.1012 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 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 : 682788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682788 -388.61471 -388.61471 58.347968 140.53641 -19.118194 53.625688 -388.61471 0 682800 -388.61487 -388.61487 2.8081217 -1.0495022 4.6727033 4.8011638 -388.61487 0 682900 -388.61496 -388.61496 -0.47084335 -1.0452985 3.0004204 -3.3676519 -388.61496 0 683000 -388.61496 -388.61496 -0.026423248 -0.029917543 -0.0035522294 -0.045799973 -388.61496 0 683100 -388.61496 -388.61496 -0.018723251 0.0046952694 -0.052692371 -0.008172651 -388.61496 0 683200 -388.61496 -388.61496 -0.00018788123 -8.1824007e-05 0.00047718168 -0.00095900137 -388.61496 0 683300 -388.61496 -388.61496 -2.6968765e-07 -7.7935699e-07 2.3135224e-07 -2.610582e-07 -388.61496 0 683364 -388.61496 -388.61496 -7.3739342e-08 -8.0480569e-08 -6.2401774e-08 -7.8335682e-08 -388.61496 0 Loop time of 0.675312 on 1 procs for 576 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 = -388.614708985 -388.614959415 -388.614959415 Force two-norm initial, final = 0.186637 1.62514e-10 Force max component initial, final = 0.170252 9.75029e-11 Final line search alpha, max atom move = 1 9.75029e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55703 | 0.55703 | 0.55703 | 0.0 | 82.48 Neigh | 0.027671 | 0.027671 | 0.027671 | 0.0 | 4.10 Comm | 0.02989 | 0.02989 | 0.02989 | 0.0 | 4.43 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.06006 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 683364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683364 -388.61658 -388.61658 -51.440731 -51.981928 -17.876492 -84.463773 -388.61658 0 683400 -388.61671 -388.61671 13.393109 -0.49904639 24.13531 16.543064 -388.61671 0 683500 -388.61674 -388.61674 1.6082571 2.4724361 -4.1139641 6.4662993 -388.61674 0 683600 -388.61675 -388.61675 -3.4448642 -3.6672511 -2.0947396 -4.572602 -388.61675 0 683700 -388.61675 -388.61675 0.44089617 0.47997365 1.2849022 -0.4421873 -388.61675 0 683800 -388.61675 -388.61675 -0.038074184 -0.022108036 -0.067808798 -0.02430572 -388.61675 0 683900 -388.61675 -388.61675 -8.2500391e-05 -6.3473572e-06 -0.00031210247 7.0948653e-05 -388.61675 0 684000 -388.61675 -388.61675 -0.00012056345 -0.00017625842 -6.6710136e-05 -0.00011872178 -388.61675 0 684073 -388.61675 -388.61675 -1.0125523e-05 -1.0581126e-05 3.3083184e-06 -2.3103762e-05 -388.61675 0 Loop time of 1.05103 on 1 procs for 709 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 = -388.616582972 -388.616750888 -388.616750888 Force two-norm initial, final = 0.123387 3.12125e-08 Force max component initial, final = 0.102346 2.79956e-08 Final line search alpha, max atom move = 1 2.79956e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90694 | 0.90694 | 0.90694 | 0.0 | 86.29 Neigh | 0.036958 | 0.036958 | 0.036958 | 0.0 | 3.52 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 2.00 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.07 Other | | 0.08526 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684073 -388.62291 -388.62291 -134.69128 -203.64541 -14.952153 -185.47628 -388.62291 0 684100 -388.62378 -388.62378 59.239676 56.48181 32.92363 88.313589 -388.62378 0 684200 -388.62417 -388.62417 -5.0784292 -3.4398775 0.66506715 -12.460477 -388.62417 0 684300 -388.62418 -388.62418 -3.2200113 -3.2934087 -3.1353558 -3.2312695 -388.62418 0 684400 -388.62418 -388.62418 0.38082647 0.34082094 -0.11706528 0.91872375 -388.62418 0 684500 -388.62418 -388.62418 -0.0057709506 -0.012507506 0.0053011213 -0.010106467 -388.62418 0 684600 -388.62418 -388.62418 3.2259665e-05 -9.0498377e-05 4.5927663e-05 0.00014134971 -388.62418 0 684700 -388.62418 -388.62418 3.04979e-06 3.6634931e-06 2.3926521e-06 3.0932249e-06 -388.62418 0 684800 -388.62418 -388.62418 -1.701782e-07 -1.8280508e-07 -1.8382772e-07 -1.439018e-07 -388.62418 0 684900 -388.62418 -388.62418 -8.5497806e-09 -3.015896e-08 2.7273448e-08 -2.276383e-08 -388.62418 0 684916 -388.62418 -388.62418 -1.9300492e-08 -3.7949962e-08 -2.6421569e-08 6.4700542e-09 -388.62418 0 Loop time of 0.863812 on 1 procs for 843 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 = -388.622909458 -388.624180479 -388.624180479 Force two-norm initial, final = 0.339348 5.72414e-11 Force max component initial, final = 0.246711 4.59587e-11 Final line search alpha, max atom move = 1 4.59587e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68569 | 0.68569 | 0.68569 | 0.0 | 79.38 Neigh | 0.055306 | 0.055306 | 0.055306 | 0.0 | 6.40 Comm | 0.035632 | 0.035632 | 0.035632 | 0.0 | 4.12 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.09 Other | | 0.0862 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684916 -388.63675 -388.63675 -157.43407 -242.91831 -12.144886 -217.23901 -388.63675 0 685000 -388.63888 -388.63888 -0.55758855 -0.71182617 1.8226748 -2.7836143 -388.63888 0 685100 -388.63899 -388.63899 0.39015719 1.6287798 -1.4955396 1.0372314 -388.63899 0 685200 -388.63899 -388.63899 0.80563928 0.88317323 1.0105012 0.52324346 -388.63899 0 685300 -388.63899 -388.63899 0.11561211 -0.049638664 0.15716425 0.23931073 -388.63899 0 685400 -388.63899 -388.63899 -0.016705373 -0.023592695 -0.016220537 -0.010302886 -388.63899 0 685500 -388.63899 -388.63899 -5.5212466e-05 -4.8437632e-05 -6.5371365e-05 -5.1828401e-05 -388.63899 0 685600 -388.63899 -388.63899 -4.4396274e-07 -1.7742143e-06 -1.2155761e-07 5.6388367e-07 -388.63899 0 685700 -388.63899 -388.63899 -1.1878293e-08 -1.0655875e-08 -2.0435952e-08 -4.5430521e-09 -388.63899 0 685800 -388.63899 -388.63899 -8.4740496e-09 1.3074713e-08 -1.4794999e-08 -2.3701863e-08 -388.63899 0 685855 -388.63899 -388.63899 5.2167341e-10 3.5969905e-10 4.9371514e-10 7.1160605e-10 -388.63899 0 Loop time of 1.44174 on 1 procs for 939 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 = -388.63674584 -388.638993633 -388.638993633 Force two-norm initial, final = 0.404838 2.51804e-12 Force max component initial, final = 0.294137 8.61607e-13 Final line search alpha, max atom move = 1 8.61607e-13 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 81.11 Neigh | 0.062416 | 0.062416 | 0.062416 | 0.0 | 4.33 Comm | 0.072669 | 0.072669 | 0.072669 | 0.0 | 5.04 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.1362 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 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 : 685855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685855 -388.66008 -388.66008 -171.70623 -221.5962 -25.275519 -268.24696 -388.66008 0 685900 -388.66372 -388.66372 10.28825 28.632455 16.508072 -14.275776 -388.66372 0 686000 -388.66414 -388.66414 2.2598472 0.17962445 -0.26975951 6.8696768 -388.66414 0 686100 -388.66414 -388.66414 -0.84515327 -1.3686954 -0.85881846 -0.30794591 -388.66414 0 686200 -388.66414 -388.66414 0.0010900186 -0.0017835439 -0.0050640316 0.010117632 -388.66414 0 686300 -388.66414 -388.66414 -8.5872668e-05 -7.6518219e-05 -7.5784118e-05 -0.00010531567 -388.66414 0 686400 -388.66414 -388.66414 -1.3023509e-08 -2.4073483e-08 -5.909127e-08 4.4094227e-08 -388.66414 0 686500 -388.66414 -388.66414 7.4600211e-10 1.5841756e-09 1.7858357e-09 -1.132005e-09 -388.66414 0 686550 -388.66414 -388.66414 -6.1193073e-10 -3.8649298e-09 -2.5975931e-09 4.6267307e-09 -388.66414 0 Loop time of 1.12661 on 1 procs for 695 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 = -388.66007877 -388.664141176 -388.664141176 Force two-norm initial, final = 0.440429 8.42677e-12 Force max component initial, final = 0.324603 5.59856e-12 Final line search alpha, max atom move = 1 5.59856e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84135 | 0.84135 | 0.84135 | 0.0 | 74.68 Neigh | 0.088227 | 0.088227 | 0.088227 | 0.0 | 7.83 Comm | 0.047809 | 0.047809 | 0.047809 | 0.0 | 4.24 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.1484 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 686550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686550 -388.69878 -388.69878 -197.15075 -193.55228 -46.503454 -351.39652 -388.69878 0 686600 -388.70383 -388.70383 -2.9432306 -4.3684232 -5.9107665 1.4494978 -388.70383 0 686700 -388.70447 -388.70447 2.5331027 3.6179477 5.4147415 -1.4333811 -388.70447 0 686800 -388.70449 -388.70449 3.5644194 1.5692088 4.0182439 5.1058056 -388.70449 0 686900 -388.70451 -388.70451 0.78962256 3.5608464 -0.91811251 -0.27386624 -388.70451 0 687000 -388.70451 -388.70451 -0.030231572 -0.059079351 -0.01064308 -0.020972285 -388.70451 0 687100 -388.70451 -388.70451 -0.0010219149 -0.0036618149 0.00052956063 6.6509701e-05 -388.70451 0 687200 -388.70451 -388.70451 -0.00037600448 -0.00015737519 -0.00057532236 -0.00039531589 -388.70451 0 687300 -388.70451 -388.70451 -3.5185321e-05 -3.7695207e-05 -3.5553808e-05 -3.2306949e-05 -388.70451 0 687400 -388.70451 -388.70451 3.3261591e-10 -1.3803006e-09 -2.1380115e-09 4.5161599e-09 -388.70451 0 687435 -388.70451 -388.70451 -5.1608489e-09 -8.844046e-09 -4.8171276e-09 -1.821373e-09 -388.70451 0 Loop time of 1.4941 on 1 procs for 885 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 = -388.698780596 -388.704509693 -388.704509693 Force two-norm initial, final = 0.510359 1.45407e-11 Force max component initial, final = 0.424885 1.06847e-11 Final line search alpha, max atom move = 1 1.06847e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 82.55 Neigh | 0.09008 | 0.09008 | 0.09008 | 0.0 | 6.03 Comm | 0.03879 | 0.03879 | 0.03879 | 0.0 | 2.60 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.1308 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 147 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 : 687435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687435 -388.75864 -388.75864 -260.62385 -183.34426 -58.145074 -540.3822 -388.75864 0 687500 -388.76641 -388.76641 4.560891 -55.140427 18.753833 50.069267 -388.76641 0 687600 -388.76688 -388.76688 -2.177727 -2.699234 -2.2031359 -1.6308111 -388.76688 0 687700 -388.76688 -388.76688 -0.8315011 -1.0744699 -3.3997566 1.9797233 -388.76688 0 687800 -388.76688 -388.76688 0.45486366 0.4640274 0.45648367 0.44407991 -388.76688 0 687900 -388.76688 -388.76688 -0.0039870257 -0.013395219 -0.0091162191 0.010550361 -388.76688 0 688000 -388.76688 -388.76688 -0.0007850597 0.0028435599 -0.0074724011 0.0022736621 -388.76688 0 688100 -388.76688 -388.76688 -4.0553131e-06 -3.2584963e-05 -5.8878069e-05 7.9297092e-05 -388.76688 0 688200 -388.76688 -388.76688 -3.9314658e-05 -2.9567183e-05 -3.9617764e-05 -4.8759026e-05 -388.76688 0 688300 -388.76688 -388.76688 1.2357819e-07 1.390968e-07 1.1070647e-07 1.2093132e-07 -388.76688 0 688362 -388.76688 -388.76688 -2.7671217e-08 -2.5027781e-08 -2.7493349e-08 -3.0492521e-08 -388.76688 0 Loop time of 1.3733 on 1 procs for 927 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75864357 -388.766884708 -388.766884708 Force two-norm initial, final = 0.718273 6.63108e-11 Force max component initial, final = 0.652806 3.68388e-11 Final line search alpha, max atom move = 1 3.68388e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 80.77 Neigh | 0.096827 | 0.096827 | 0.096827 | 0.0 | 7.05 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 1.90 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.016034 | 0.016034 | 0.016034 | 0.0 | 1.17 Other | | 0.1249 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 688362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688362 -388.84475 -388.84475 -261.08652 -82.315069 -32.196584 -668.74792 -388.84475 0 688400 -388.85225 -388.85225 -26.040696 -29.704156 13.208714 -61.626646 -388.85225 0 688500 -388.8533 -388.8533 33.718406 41.350282 41.857353 17.947583 -388.8533 0 688600 -388.85331 -388.85331 5.158739 7.0452973 4.5591188 3.8718008 -388.85331 0 688700 -388.85331 -388.85331 0.21163002 0.82494388 -0.60541296 0.41535913 -388.85331 0 688800 -388.85331 -388.85331 -0.10452517 -0.26605337 -0.19086901 0.14334688 -388.85331 0 688900 -388.85331 -388.85331 -0.049851246 -0.085100199 -0.068111456 0.0036579178 -388.85331 0 689000 -388.85331 -388.85331 -0.015841313 -0.019877553 -0.019219533 -0.008426852 -388.85331 0 689100 -388.85331 -388.85331 -3.1465293e-05 -0.0033195441 0.0043302384 -0.0011050902 -388.85331 0 689180 -388.85331 -388.85331 -1.9818395e-07 1.1668965e-05 -1.2936105e-05 6.7258779e-07 -388.85331 0 Loop time of 0.932671 on 1 procs for 818 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 = -388.844745939 -388.853313377 -388.853313377 Force two-norm initial, final = 0.843714 2.18753e-08 Force max component initial, final = 0.807096 1.55991e-08 Final line search alpha, max atom move = 1 1.55991e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75088 | 0.75088 | 0.75088 | 0.0 | 80.51 Neigh | 0.054211 | 0.054211 | 0.054211 | 0.0 | 5.81 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 2.56 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.09 Other | | 0.1027 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 689180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689180 -388.94891 -388.94891 -225.05658 -1.7312982 1.3889588 -674.8274 -388.94891 0 689200 -388.95492 -388.95492 -15.209098 -23.921767 -32.306308 10.600783 -388.95492 0 689300 -388.95629 -388.95629 -3.6769096 -0.54995843 -3.9045164 -6.5762539 -388.95629 0 689400 -388.95631 -388.95631 -1.2040458 -0.70452412 -2.7546071 -0.15300621 -388.95631 0 689500 -388.95631 -388.95631 -1.6236286 -0.79172099 -1.1875658 -2.891599 -388.95631 0 689600 -388.95631 -388.95631 -0.045033762 0.046668345 -0.26067078 0.078901152 -388.95631 0 689700 -388.95631 -388.95631 -0.1226605 -0.21887621 -0.14445688 -0.0046484194 -388.95631 0 689800 -388.95631 -388.95631 -0.26758012 -0.26050639 -0.28145053 -0.26078343 -388.95631 0 689900 -388.95631 -388.95631 -0.11988848 -0.70736088 0.16245196 0.18524347 -388.95631 0 690000 -388.95631 -388.95631 -0.0018571091 -0.0021538758 -0.0013771895 -0.002040262 -388.95631 0 690100 -388.95631 -388.95631 -1.0528603e-05 -1.1281352e-05 -1.111251e-05 -9.1919458e-06 -388.95631 0 690179 -388.95631 -388.95631 -2.6659916e-07 -2.702515e-07 -2.702412e-07 -2.593048e-07 -388.95631 0 Loop time of 1.32515 on 1 procs for 999 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 = -388.948909142 -388.956314136 -388.956314136 Force two-norm initial, final = 0.846686 6.49343e-10 Force max component initial, final = 0.813813 3.25699e-10 Final line search alpha, max atom move = 1 3.25699e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 77.50 Neigh | 0.12166 | 0.12166 | 0.12166 | 0.0 | 9.18 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 2.21 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.07 Other | | 0.146 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 146 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 : 690179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690179 -389.0611 -389.0611 -211.29504 12.458934 3.9852373 -650.32929 -389.0611 0 690200 -389.06705 -389.06705 -29.982259 176.09725 -137.29836 -128.74566 -389.06705 0 690300 -389.0678 -389.0678 2.0973854 2.1999484 2.2166861 1.8755216 -389.0678 0 690400 -389.06781 -389.06781 0.58786286 0.66593981 0.59101964 0.50662914 -389.06781 0 690500 -389.06781 -389.06781 0.38728927 0.046246005 0.76287315 0.35274866 -389.06781 0 690600 -389.06781 -389.06781 0.00099691825 -0.053117021 0.014663404 0.041444372 -389.06781 0 690700 -389.06781 -389.06781 -0.00038466347 0.00039829648 -0.00063479883 -0.00091748806 -389.06781 0 690800 -389.06781 -389.06781 9.6252986e-06 8.6100782e-06 1.1017945e-05 9.2478729e-06 -389.06781 0 690900 -389.06781 -389.06781 -1.2912116e-07 -1.3546734e-07 -1.3641004e-07 -1.154861e-07 -389.06781 0 690961 -389.06781 -389.06781 9.426137e-08 1.1635384e-07 1.0690151e-07 5.9528756e-08 -389.06781 0 Loop time of 1.19056 on 1 procs for 782 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 = -389.061097824 -389.067813307 -389.067813307 Force two-norm initial, final = 0.821427 2.06881e-10 Force max component initial, final = 0.783853 1.40149e-10 Final line search alpha, max atom move = 1 1.40149e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94412 | 0.94412 | 0.94412 | 0.0 | 79.30 Neigh | 0.10577 | 0.10577 | 0.10577 | 0.0 | 8.88 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 3.15 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.06 Other | | 0.1023 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 142 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 : 690961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690961 -389.17405 -389.17405 -200.34714 9.1737127 -9.146549 -601.06859 -389.17405 0 691000 -389.17954 -389.17954 4.8835009 7.6311827 -18.429543 25.448863 -389.17954 0 691100 -389.17982 -389.17982 -0.24865197 -1.4799954 3.2035908 -2.4695512 -389.17982 0 691200 -389.17982 -389.17982 0.075176482 0.21000431 0.038986687 -0.02346155 -389.17982 0 691300 -389.17982 -389.17982 0.023746638 -0.080975131 0.070937177 0.081277869 -389.17982 0 691400 -389.17982 -389.17982 -0.0037078037 -0.012145852 -0.0087371874 0.0097596283 -389.17982 0 691500 -389.17982 -389.17982 6.4328722e-05 6.8595297e-05 4.1317508e-05 8.3073361e-05 -389.17982 0 691600 -389.17982 -389.17982 -2.1490431e-05 -1.7739958e-05 -2.2970247e-05 -2.3761088e-05 -389.17982 0 691666 -389.17982 -389.17982 -8.8550885e-09 2.6082783e-07 -3.1530498e-08 -2.558626e-07 -389.17982 0 Loop time of 0.601324 on 1 procs for 705 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 = -389.174049154 -389.179824107 -389.179824107 Force two-norm initial, final = 0.763473 1.24766e-09 Force max component initial, final = 0.72419 3.26275e-10 Final line search alpha, max atom move = 1 3.26275e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46248 | 0.46248 | 0.46248 | 0.0 | 76.91 Neigh | 0.062602 | 0.062602 | 0.062602 | 0.0 | 10.41 Comm | 0.021479 | 0.021479 | 0.021479 | 0.0 | 3.57 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.11 Other | | 0.05396 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 165 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691666 -389.27906 -389.27906 -214.55263 -41.807605 -29.914186 -571.93609 -389.27906 0 691700 -389.28407 -389.28407 -2.9067893 -8.241925 1.7659825 -2.2444254 -389.28407 0 691800 -389.28427 -389.28427 -10.376986 -11.247334 -8.9527294 -10.930895 -389.28427 0 691900 -389.28428 -389.28428 -0.75396242 0.75341928 -2.166751 -0.84855558 -389.28428 0 692000 -389.28428 -389.28428 -0.11159919 0.48001991 -0.62194213 -0.19287536 -389.28428 0 692100 -389.28428 -389.28428 0.37300254 0.3956139 0.3584023 0.36499142 -389.28428 0 692200 -389.28428 -389.28428 0.00011145418 -0.0042944946 -0.0034497017 0.0080785588 -389.28428 0 692300 -389.28428 -389.28428 0.00022721137 8.9353898e-05 0.00024866524 0.00034361497 -389.28428 0 692400 -389.28428 -389.28428 -9.0662142e-06 -7.8591509e-06 -1.0195473e-05 -9.1440182e-06 -389.28428 0 692500 -389.28428 -389.28428 -2.1640745e-07 -2.236641e-07 -2.2288683e-07 -2.0267141e-07 -389.28428 0 692600 -389.28428 -389.28428 9.7793335e-09 1.406499e-08 3.2290946e-09 1.2043916e-08 -389.28428 0 692640 -389.28428 -389.28428 -2.0144225e-09 -3.4387766e-10 -2.1059299e-09 -3.5934599e-09 -389.28428 0 Loop time of 1.19183 on 1 procs for 974 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 = -389.279059877 -389.284278627 -389.284278627 Force two-norm initial, final = 0.728792 5.6962e-12 Force max component initial, final = 0.688871 4.3294e-12 Final line search alpha, max atom move = 1 4.3294e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96383 | 0.96383 | 0.96383 | 0.0 | 80.87 Neigh | 0.045441 | 0.045441 | 0.045441 | 0.0 | 3.81 Comm | 0.057894 | 0.057894 | 0.057894 | 0.0 | 4.86 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.08 Other | | 0.1235 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 692640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692640 -389.37133 -389.37133 -241.9632 -128.1376 -44.497756 -553.25424 -389.37133 0 692700 -389.37605 -389.37605 -3.2386998 -12.259046 -23.708493 26.25144 -389.37605 0 692800 -389.3761 -389.3761 -0.76944694 -0.66725746 -1.0417347 -0.5993487 -389.3761 0 692900 -389.3761 -389.3761 -0.13950133 -0.18114768 -0.11617009 -0.12118623 -389.3761 0 693000 -389.3761 -389.3761 0.0046315578 -0.00062965511 0.030650543 -0.016126214 -389.3761 0 693100 -389.3761 -389.3761 0.0025315128 0.0020014455 -0.00028311004 0.005876203 -389.3761 0 693200 -389.3761 -389.3761 2.1415456e-06 2.5557431e-06 -3.21656e-06 7.0854538e-06 -389.3761 0 693300 -389.3761 -389.3761 4.1411972e-09 5.9927018e-07 3.4604432e-07 -9.3289092e-07 -389.3761 0 693400 -389.3761 -389.3761 1.170234e-08 -4.0875778e-08 3.0990316e-08 4.4992483e-08 -389.3761 0 693470 -389.3761 -389.3761 1.184333e-09 -1.6346881e-10 2.1113041e-09 1.6051638e-09 -389.3761 0 Loop time of 0.882372 on 1 procs for 830 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 = -389.371326943 -389.376100697 -389.376100697 Force two-norm initial, final = 0.718591 4.80131e-12 Force max component initial, final = 0.666156 2.54105e-12 Final line search alpha, max atom move = 1 2.54105e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75064 | 0.75064 | 0.75064 | 0.0 | 85.07 Neigh | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.67 Comm | 0.02067 | 0.02067 | 0.02067 | 0.0 | 2.34 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.09 Other | | 0.0866 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 693470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693470 -389.447 -389.447 -220.08548 -162.63519 -29.922939 -467.69831 -389.447 0 693500 -389.45026 -389.45026 -17.262613 -23.515715 15.774905 -44.04703 -389.45026 0 693600 -389.45045 -389.45045 -2.3843624 -2.4712934 -1.9367961 -2.7449978 -389.45045 0 693700 -389.45045 -389.45045 -1.7953519 -2.5349132 -0.60835774 -2.2427849 -389.45045 0 693800 -389.45045 -389.45045 0.97509671 0.83578188 2.2351544 -0.14564613 -389.45045 0 693900 -389.45045 -389.45045 -0.025807673 -0.054885569 0.012782952 -0.035320402 -389.45045 0 694000 -389.45045 -389.45045 0.0014567611 0.0016731604 0.0046231877 -0.0019260647 -389.45045 0 694100 -389.45045 -389.45045 -0.00017921399 -0.001822702 0.0013000716 -1.5011519e-05 -389.45045 0 694200 -389.45045 -389.45045 3.8372536e-06 8.0692143e-06 -9.6740482e-07 4.4099512e-06 -389.45045 0 694300 -389.45045 -389.45045 -1.5838614e-06 -1.1248437e-06 -2.4257787e-06 -1.2009619e-06 -389.45045 0 694351 -389.45045 -389.45045 -1.1346701e-09 -9.3144796e-10 -1.7458257e-09 -7.2673658e-10 -389.45045 0 Loop time of 0.838327 on 1 procs for 881 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 = -389.447002012 -389.450452434 -389.450452434 Force two-norm initial, final = 0.624056 6.06442e-12 Force max component initial, final = 0.56294 2.10046e-12 Final line search alpha, max atom move = 1 2.10046e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69713 | 0.69713 | 0.69713 | 0.0 | 83.16 Neigh | 0.026841 | 0.026841 | 0.026841 | 0.0 | 3.20 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 2.68 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.10 Other | | 0.09094 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 694351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694351 -389.50048 -389.50048 -149.32996 -171.11185 10.603131 -287.48115 -389.50048 0 694400 -389.50196 -389.50196 -31.344526 -21.980806 -38.055156 -33.997615 -389.50196 0 694500 -389.50201 -389.50201 8.9868613 10.182337 12.504472 4.2737749 -389.50201 0 694600 -389.50202 -389.50202 0.71799777 0.14808658 -0.73228421 2.738191 -389.50202 0 694700 -389.50202 -389.50202 -0.83004166 -0.89268349 -1.1801718 -0.41726973 -389.50202 0 694800 -389.50202 -389.50202 0.0079544199 0.017482327 -0.0098436692 0.016224601 -389.50202 0 694900 -389.50202 -389.50202 0.09200507 0.14819953 0.062742923 0.065072757 -389.50202 0 695000 -389.50202 -389.50202 0.035609375 0.0099957078 0.024551074 0.072281344 -389.50202 0 695100 -389.50202 -389.50202 -0.0042869827 -0.0038206181 -0.0040250556 -0.0050152743 -389.50202 0 695200 -389.50202 -389.50202 -9.1913229e-08 -9.7327068e-07 1.9704852e-06 -1.2729542e-06 -389.50202 0 695300 -389.50202 -389.50202 -2.0437836e-09 5.9941015e-10 -2.2557979e-09 -4.4749631e-09 -389.50202 0 695302 -389.50202 -389.50202 -7.7811139e-09 -1.326259e-08 -6.5080681e-09 -3.5726835e-09 -389.50202 0 Loop time of 1.32428 on 1 procs for 951 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 = -389.500482906 -389.502017234 -389.502017234 Force two-norm initial, final = 0.421754 1.945e-11 Force max component initial, final = 0.345916 1.59563e-11 Final line search alpha, max atom move = 1 1.59563e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 82.03 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 8.58 Comm | 0.040428 | 0.040428 | 0.040428 | 0.0 | 3.05 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.07 Other | | 0.08278 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 695302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695302 -389.52821 -389.52821 -47.625089 -134.69229 57.948826 -66.131804 -389.52821 0 695400 -389.52841 -389.52841 0.10738063 0.12214895 0.11714543 0.082847507 -389.52841 0 695500 -389.52841 -389.52841 0.002465709 0.044652512 -0.034158138 -0.0030972463 -389.52841 0 695600 -389.52841 -389.52841 -0.00018935893 -0.0010433496 0.00046437331 1.0899465e-05 -389.52841 0 695700 -389.52841 -389.52841 9.8755891e-06 9.8952016e-06 9.8280017e-06 9.9035641e-06 -389.52841 0 695800 -389.52841 -389.52841 2.2028243e-08 1.1837067e-08 2.3881525e-08 3.0366139e-08 -389.52841 0 695877 -389.52841 -389.52841 -2.6076298e-09 -3.087105e-09 -1.1730366e-10 -4.6184806e-09 -389.52841 0 Loop time of 0.774469 on 1 procs for 575 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 = -389.528205997 -389.528413876 -389.528413876 Force two-norm initial, final = 0.199809 9.88371e-12 Force max component initial, final = 0.162037 5.55602e-12 Final line search alpha, max atom move = 1 5.55602e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66791 | 0.66791 | 0.66791 | 0.0 | 86.24 Neigh | 0.0051079 | 0.0051079 | 0.0051079 | 0.0 | 0.66 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 2.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.08 Other | | 0.08483 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 695877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695877 -389.53158 -389.53158 60.841158 -59.089558 99.48745 142.12558 -389.53158 0 695900 -389.53173 -389.53173 22.552382 19.689957 16.522838 31.444352 -389.53173 0 696000 -389.53175 -389.53175 1.2492229 0.47733188 2.5135202 0.7568166 -389.53175 0 696100 -389.53175 -389.53175 2.0488248 3.2052248 0.31765865 2.6235911 -389.53175 0 696200 -389.53175 -389.53175 0.26228571 0.4650606 0.19641572 0.1253808 -389.53175 0 696300 -389.53175 -389.53175 0.1203652 0.10106372 0.15599641 0.10403545 -389.53175 0 696400 -389.53175 -389.53175 7.6592049e-05 0.00015071697 -4.7132936e-05 0.00012619211 -389.53175 0 696500 -389.53175 -389.53175 3.8887613e-07 6.1701147e-07 -7.3928204e-08 6.2354512e-07 -389.53175 0 696522 -389.53175 -389.53175 1.0340183e-08 2.3448352e-08 2.395948e-08 -1.6387282e-08 -389.53175 0 Loop time of 1.04382 on 1 procs for 645 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 = -389.531583699 -389.531747812 -389.531747812 Force two-norm initial, final = 0.222696 3.02934e-10 Force max component initial, final = 0.170969 6.66e-11 Final line search alpha, max atom move = 1 6.66e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87099 | 0.87099 | 0.87099 | 0.0 | 83.44 Neigh | 0.010988 | 0.010988 | 0.010988 | 0.0 | 1.05 Comm | 0.041619 | 0.041619 | 0.041619 | 0.0 | 3.99 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.07 Other | | 0.1193 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 696522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696522 -389.51441 -389.51441 113.72783 -10.466365 116.0538 235.59607 -389.51441 0 696600 -389.515 -389.515 -2.9762305 -2.6287369 -3.7742333 -2.5257212 -389.515 0 696700 -389.515 -389.515 0.14596764 -0.18316594 -1.0671609 1.6882298 -389.515 0 696800 -389.51501 -389.51501 0.86296392 1.2445532 -0.33962503 1.6839636 -389.51501 0 696900 -389.51501 -389.51501 0.0044688433 0.016786941 0.080085864 -0.083466275 -389.51501 0 697000 -389.51501 -389.51501 -0.00067149399 -0.00056650799 -0.0006628473 -0.00078512668 -389.51501 0 697100 -389.51501 -389.51501 -1.149072e-06 2.1674995e-06 -1.49359e-05 9.3211843e-06 -389.51501 0 697200 -389.51501 -389.51501 2.5428663e-07 2.4679745e-07 3.0509647e-07 2.1096598e-07 -389.51501 0 697300 -389.51501 -389.51501 -1.6923989e-08 -1.4163892e-08 -2.4247029e-08 -1.2361047e-08 -389.51501 0 697356 -389.51501 -389.51501 -1.7384551e-09 -2.8976982e-10 -6.633046e-09 1.7074506e-09 -389.51501 0 Loop time of 1.13904 on 1 procs for 834 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 = -389.514405356 -389.515005932 -389.515005932 Force two-norm initial, final = 0.32575 9.34959e-12 Force max component initial, final = 0.283429 7.9802e-12 Final line search alpha, max atom move = 1 7.9802e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97644 | 0.97644 | 0.97644 | 0.0 | 85.72 Neigh | 0.016613 | 0.016613 | 0.016613 | 0.0 | 1.46 Comm | 0.033544 | 0.033544 | 0.033544 | 0.0 | 2.94 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.1114 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 697356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697356 -389.48046 -389.48046 129.54937 11.598423 114.30448 262.74521 -389.48046 0 697400 -389.48139 -389.48139 -5.1589586 -3.9643589 -5.1023587 -6.4101583 -389.48139 0 697500 -389.48141 -389.48141 0.16133961 -0.10129203 0.23896039 0.34635045 -389.48141 0 697600 -389.48141 -389.48141 -0.16667 -0.1247029 -0.17949109 -0.19581601 -389.48141 0 697700 -389.48141 -389.48141 -0.032661367 -0.028819797 -0.03341406 -0.035750244 -389.48141 0 697800 -389.48141 -389.48141 -0.0001922897 0.00077439021 -0.0011115001 -0.00023975921 -389.48141 0 697861 -389.48141 -389.48141 -1.8608898e-05 -4.3732178e-06 -4.9223335e-05 -2.2301419e-06 -389.48141 0 Loop time of 0.459237 on 1 procs for 505 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 = -389.480463845 -389.48140946 -389.48140946 Force two-norm initial, final = 0.361596 7.54161e-08 Force max component initial, final = 0.316131 5.92303e-08 Final line search alpha, max atom move = 1 5.92303e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3972 | 0.3972 | 0.3972 | 0.0 | 86.49 Neigh | 0.013011 | 0.013011 | 0.013011 | 0.0 | 2.83 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 2.65 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.10 Other | | 0.0363 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 697861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697861 -389.43495 -389.43495 88.628688 -43.226154 94.919371 214.19285 -389.43495 0 697900 -389.43583 -389.43583 -0.83996644 -1.7308466 3.2576325 -4.0466853 -389.43583 0 698000 -389.43584 -389.43584 -0.69992795 -0.61392647 0.62251113 -2.1083685 -389.43584 0 698100 -389.43584 -389.43584 0.0061615479 -0.13252804 -0.033739006 0.18475169 -389.43584 0 698200 -389.43584 -389.43584 -0.0012688586 0.0030257009 0.0081274021 -0.014959679 -389.43584 0 698300 -389.43584 -389.43584 -0.00012766013 -0.00022404678 0.00015174186 -0.00031067545 -389.43584 0 698400 -389.43584 -389.43584 -2.4891175e-07 -1.0727542e-08 -3.9113148e-07 -3.4487622e-07 -389.43584 0 698500 -389.43584 -389.43584 -1.6506369e-08 -2.7049394e-08 1.3222836e-09 -2.3791998e-08 -389.43584 0 698569 -389.43584 -389.43584 3.687378e-09 1.4648801e-08 -1.1971506e-08 8.3848388e-09 -389.43584 0 Loop time of 1.06147 on 1 procs for 708 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 = -389.434952709 -389.435838855 -389.435838855 Force two-norm initial, final = 0.307499 2.55278e-11 Force max component initial, final = 0.257749 1.76314e-11 Final line search alpha, max atom move = 1 1.76314e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91807 | 0.91807 | 0.91807 | 0.0 | 86.49 Neigh | 0.027388 | 0.027388 | 0.027388 | 0.0 | 2.58 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 1.72 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.07 Other | | 0.09683 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 698569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698569 -389.38361 -389.38361 71.612402 -46.353145 64.028631 197.16172 -389.38361 0 698600 -389.3844 -389.3844 2.4531137 4.7717845 0.58898274 1.9985739 -389.3844 0 698700 -389.38442 -389.38442 0.22969246 0.24424498 0.23832603 0.20650639 -389.38442 0 698800 -389.38442 -389.38442 0.00026998084 -0.00074834089 -0.0022900543 0.0038483377 -389.38442 0 698900 -389.38442 -389.38442 3.9691381e-05 0.000588482 -0.00088999277 0.00042058491 -389.38442 0 699000 -389.38442 -389.38442 -4.9003971e-07 -7.7466608e-07 -2.1150802e-07 -4.8394503e-07 -389.38442 0 699100 -389.38442 -389.38442 1.1952413e-09 -3.8017473e-10 2.3408046e-09 1.625094e-09 -389.38442 0 699122 -389.38442 -389.38442 4.2620563e-09 4.8323857e-09 3.760296e-09 4.1934873e-09 -389.38442 0 Loop time of 0.54724 on 1 procs for 553 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 = -389.383605938 -389.384420938 -389.384420938 Force two-norm initial, final = 0.277032 1.00884e-11 Force max component initial, final = 0.237276 5.81657e-12 Final line search alpha, max atom move = 1 5.81657e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45958 | 0.45958 | 0.45958 | 0.0 | 83.98 Neigh | 0.018545 | 0.018545 | 0.018545 | 0.0 | 3.39 Comm | 0.014118 | 0.014118 | 0.014118 | 0.0 | 2.58 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.10 Other | | 0.05432 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699122 -389.33334 -389.33334 132.85732 65.721731 55.780194 277.07004 -389.33334 0 699200 -389.33438 -389.33438 -1.449672 2.28044 5.232136 -11.861592 -389.33438 0 699300 -389.3344 -389.3344 0.37082611 2.2074367 0.10582593 -1.2007843 -389.3344 0 699400 -389.3344 -389.3344 -0.017542748 -0.027575055 0.033238161 -0.058291351 -389.3344 0 699500 -389.3344 -389.3344 -0.0018877683 -0.0040614757 0.00025972736 -0.0018615566 -389.3344 0 699600 -389.3344 -389.3344 -2.4527955e-05 2.0835483e-05 -9.3275363e-06 -8.509181e-05 -389.3344 0 699674 -389.3344 -389.3344 2.1978143e-08 2.5623809e-08 3.6894722e-08 3.4158974e-09 -389.3344 0 Loop time of 0.97066 on 1 procs for 552 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 = -389.333337452 -389.334398092 -389.334398092 Force two-norm initial, final = 0.3663 7.42521e-11 Force max component initial, final = 0.333469 4.4417e-11 Final line search alpha, max atom move = 1 4.4417e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77993 | 0.77993 | 0.77993 | 0.0 | 80.35 Neigh | 0.0857 | 0.0857 | 0.0857 | 0.0 | 8.83 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 1.66 Output | 0.013337 | 0.013337 | 0.013337 | 0.0 | 1.37 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.06 Other | | 0.07503 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 699674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699674 -389.29085 -389.29085 176.58902 156.25014 50.637314 322.8796 -389.29085 0 699700 -389.29173 -389.29173 -17.312665 26.788125 -48.108104 -30.618016 -389.29173 0 699800 -389.29182 -389.29182 -2.7942549 -3.8881878 -3.6926329 -0.80194385 -389.29182 0 699900 -389.29182 -389.29182 -1.3443264 -3.0916723 0.075601764 -1.0169087 -389.29182 0 700000 -389.29182 -389.29182 -1.3608262 -2.0877636 -0.42260524 -1.5721099 -389.29182 0 700100 -389.29182 -389.29182 -0.063999563 0.00069147876 -0.070400694 -0.12228948 -389.29182 0 700200 -389.29182 -389.29182 7.6654015e-05 -0.0021936142 0.002905359 -0.00048178277 -389.29182 0 700300 -389.29182 -389.29182 3.8173559e-05 3.7811709e-05 3.4140139e-05 4.256883e-05 -389.29182 0 700397 -389.29182 -389.29182 -2.6093734e-08 -1.6087945e-08 -3.6123137e-08 -2.607012e-08 -389.29182 0 Loop time of 0.830287 on 1 procs for 723 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 = -389.290846334 -389.291824999 -389.291824999 Force two-norm initial, final = 0.445752 8.34445e-11 Force max component initial, final = 0.388669 4.3501e-11 Final line search alpha, max atom move = 1 4.3501e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64205 | 0.64205 | 0.64205 | 0.0 | 77.33 Neigh | 0.08134 | 0.08134 | 0.08134 | 0.0 | 9.80 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 4.24 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.08 Other | | 0.07078 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 700397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700397 -389.25795 -389.25795 217.27866 231.92102 47.980574 371.93438 -389.25795 0 700400 -389.25808 -389.25808 159.65709 139.85147 152.79754 186.32227 -389.25808 0 700500 -389.25893 -389.25893 -0.075013662 0.14554011 0.089928946 -0.46051004 -389.25893 0 700600 -389.25894 -389.25894 0.066446493 0.088281859 0.14186369 -0.030806071 -389.25894 0 700700 -389.25894 -389.25894 0.021227378 0.0091554304 0.017732776 0.036793926 -389.25894 0 700800 -389.25894 -389.25894 0.01076693 0.011855071 0.0092646921 0.011181026 -389.25894 0 700900 -389.25894 -389.25894 -8.3684251e-07 -9.6222297e-07 -7.1685131e-07 -8.3145325e-07 -389.25894 0 701000 -389.25894 -389.25894 -1.529583e-09 -1.6979201e-09 -1.4415381e-09 -1.4492909e-09 -389.25894 0 701010 -389.25894 -389.25894 -2.1538169e-09 -1.756697e-10 -4.2579586e-09 -2.0278225e-09 -389.25894 0 Loop time of 0.824694 on 1 procs for 613 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257953537 -389.258935171 -389.258935171 Force two-norm initial, final = 0.536808 7.04427e-12 Force max component initial, final = 0.447821 5.12929e-12 Final line search alpha, max atom move = 1 5.12929e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68867 | 0.68867 | 0.68867 | 0.0 | 83.51 Neigh | 0.018768 | 0.018768 | 0.018768 | 0.0 | 2.28 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 1.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.08 Other | | 0.1005 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 701010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701010 -389.23419 -389.23419 218.14971 220.29104 39.48673 394.67137 -389.23419 0 701100 -389.23508 -389.23508 18.845675 9.0924095 28.011577 19.433038 -389.23508 0 701200 -389.2351 -389.2351 0.016545044 -0.17561752 0.03205454 0.19319811 -389.2351 0 701300 -389.2351 -389.2351 -0.05419717 -0.06772766 -0.071066683 -0.023797167 -389.2351 0 701400 -389.2351 -389.2351 0.01513557 0.014129923 0.014088869 0.017187918 -389.2351 0 701500 -389.2351 -389.2351 -0.00017276102 -0.00016318168 -0.00015609637 -0.00019900501 -389.2351 0 701600 -389.2351 -389.2351 -6.309463e-08 8.1203481e-07 1.2142865e-06 -2.2156052e-06 -389.2351 0 701700 -389.2351 -389.2351 -6.3898267e-09 6.693677e-08 -3.5607893e-08 -5.0498357e-08 -389.2351 0 701746 -389.2351 -389.2351 -1.675726e-09 -2.690741e-09 -1.0620311e-09 -1.2744059e-09 -389.2351 0 Loop time of 0.951175 on 1 procs for 736 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 = -389.234186504 -389.235103189 -389.235103189 Force two-norm initial, final = 0.55045 5.04189e-12 Force max component initial, final = 0.475328 3.24095e-12 Final line search alpha, max atom move = 1 3.24095e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76591 | 0.76591 | 0.76591 | 0.0 | 80.52 Neigh | 0.034626 | 0.034626 | 0.034626 | 0.0 | 3.64 Comm | 0.033203 | 0.033203 | 0.033203 | 0.0 | 3.49 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.1165 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 85 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 : 701746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701746 -389.21827 -389.21827 176.65518 113.25536 27.639894 389.0703 -389.21827 0 701800 -389.21901 -389.21901 -16.114034 -11.078177 -10.480242 -26.783683 -389.21901 0 701900 -389.21904 -389.21904 -0.35149829 -1.1230816 0.039644718 0.028941987 -389.21904 0 702000 -389.21904 -389.21904 -0.73908996 -0.55601576 -0.67462865 -0.98662548 -389.21904 0 702100 -389.21904 -389.21904 -0.013793227 -0.013235108 -0.016789452 -0.011355121 -389.21904 0 702200 -389.21904 -389.21904 -0.0010354226 -0.00082712277 -0.00090393802 -0.001375207 -389.21904 0 702300 -389.21904 -389.21904 -1.3997667e-07 6.5994993e-07 -1.2999447e-06 2.2006477e-07 -389.21904 0 702400 -389.21904 -389.21904 -2.2365667e-09 -4.3543349e-09 -1.1295538e-08 8.9401728e-09 -389.21904 0 702500 -389.21904 -389.21904 -1.0133939e-09 1.2829876e-10 2.6388202e-09 -5.8073006e-09 -389.21904 0 702505 -389.21904 -389.21904 -7.1631869e-10 -5.7465373e-10 -8.4799727e-11 -1.4895026e-09 -389.21904 0 Loop time of 0.662671 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218270196 -389.219041768 -389.219041768 Force two-norm initial, final = 0.491915 3.06143e-12 Force max component initial, final = 0.46871 1.79411e-12 Final line search alpha, max atom move = 1 1.79411e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54916 | 0.54916 | 0.54916 | 0.0 | 82.87 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 3.16 Comm | 0.022681 | 0.022681 | 0.022681 | 0.0 | 3.42 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.12 Other | | 0.06889 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702505 -389.20941 -389.20941 124.72884 -12.615145 19.329443 367.47223 -389.20941 0 702600 -389.21005 -389.21005 -3.7617782 -2.772989 -6.3504699 -2.1618758 -389.21005 0 702700 -389.21006 -389.21006 0.0014189051 0.20914684 -0.62901425 0.42412412 -389.21006 0 702800 -389.21006 -389.21006 0.12237389 0.16599757 0.073671497 0.12745261 -389.21006 0 702900 -389.21006 -389.21006 2.2817574e-05 -0.0054201892 0.0046304295 0.00085821244 -389.21006 0 703000 -389.21006 -389.21006 2.7220036e-07 3.5405362e-07 3.1356372e-07 1.4898373e-07 -389.21006 0 703097 -389.21006 -389.21006 9.5839786e-11 -3.3708427e-10 -5.0373212e-10 1.1283357e-09 -389.21006 0 Loop time of 0.744872 on 1 procs for 592 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 = -389.209405111 -389.210061567 -389.210061567 Force two-norm initial, final = 0.44558 3.4501e-12 Force max component initial, final = 0.44279 1.35925e-12 Final line search alpha, max atom move = 1 1.35925e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65578 | 0.65578 | 0.65578 | 0.0 | 88.04 Neigh | 0.018356 | 0.018356 | 0.018356 | 0.0 | 2.46 Comm | 0.017618 | 0.017618 | 0.017618 | 0.0 | 2.37 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.08 Other | | 0.0524 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 703097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703097 -389.20822 -389.20822 84.635797 -89.369311 13.967717 329.30899 -389.20822 0 703100 -389.20832 -389.20832 36.650521 34.509303 35.51319 39.929071 -389.20832 0 703200 -389.20875 -389.20875 4.117871 -7.2662696 7.7112604 11.908622 -389.20875 0 703300 -389.20876 -389.20876 0.34701403 1.5074268 -0.20284412 -0.26354058 -389.20876 0 703400 -389.20876 -389.20876 -0.19561247 1.4695741 -1.6612682 -0.39514337 -389.20876 0 703500 -389.20876 -389.20876 -0.0344554 -0.057206776 -0.12943051 0.08327109 -389.20876 0 703600 -389.20876 -389.20876 0.00067874132 0.0015072762 0.00055207765 -2.3129909e-05 -389.20876 0 703700 -389.20876 -389.20876 1.3542593e-05 -2.8523857e-05 -3.1443912e-05 0.00010059555 -389.20876 0 703800 -389.20876 -389.20876 3.5624778e-07 3.440788e-07 6.5521708e-07 6.9447455e-08 -389.20876 0 703893 -389.20876 -389.20876 1.4349411e-08 1.6428378e-08 1.1953365e-08 1.4666489e-08 -389.20876 0 Loop time of 1.42855 on 1 procs for 796 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 = -389.208218641 -389.20876416 -389.20876416 Force two-norm initial, final = 0.413312 3.14849e-11 Force max component initial, final = 0.396869 1.98054e-11 Final line search alpha, max atom move = 1 1.98054e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1848 | 1.1848 | 1.1848 | 0.0 | 82.94 Neigh | 0.037398 | 0.037398 | 0.037398 | 0.0 | 2.62 Comm | 0.069233 | 0.069233 | 0.069233 | 0.0 | 4.85 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.020437 | 0.020437 | 0.020437 | 0.0 | 1.43 Other | | 0.1165 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703893 -389.21567 -389.21567 58.676776 -106.35024 18.697208 263.68336 -389.21567 0 703900 -389.21586 -389.21586 3.4563628 5.7259556 4.7238777 -0.080744902 -389.21586 0 704000 -389.21605 -389.21605 -0.54664822 -0.32875918 -0.81185603 -0.49932944 -389.21605 0 704100 -389.21605 -389.21605 -0.31225845 -0.080750676 -0.56872009 -0.28730459 -389.21605 0 704200 -389.21605 -389.21605 -0.30219591 -0.49148854 -0.059417124 -0.35568208 -389.21605 0 704300 -389.21605 -389.21605 0.42386876 0.44160963 0.35387401 0.47612264 -389.21605 0 704350 -389.21605 -389.21605 0.0083242023 0.0076154396 0.0087212639 0.0086359034 -389.21605 0 Loop time of 0.37645 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215670163 -389.216054822 -389.216054822 Force two-norm initial, final = 0.345776 1.92323e-05 Force max component initial, final = 0.317817 1.05131e-05 Final line search alpha, max atom move = 1 1.05131e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30706 | 0.30706 | 0.30706 | 0.0 | 81.57 Neigh | 0.017677 | 0.017677 | 0.017677 | 0.0 | 4.70 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 3.48 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.12 Other | | 0.03802 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 704350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704350 -389.23043 -389.23043 12.713441 -123.31668 24.294606 137.1624 -389.23043 0 704400 -389.23072 -389.23072 1.457573 -3.7220374 4.0096141 4.0851424 -389.23072 0 704500 -389.23072 -389.23072 0.094407719 0.2164216 -0.49660497 0.56340653 -389.23072 0 704600 -389.23072 -389.23072 0.1006171 0.50588835 0.097021668 -0.30105871 -389.23072 0 704700 -389.23072 -389.23072 -0.056506809 -0.2287796 -0.020919726 0.080178895 -389.23072 0 704800 -389.23072 -389.23072 4.790243e-05 -0.00082068664 0.00051317571 0.00045121821 -389.23072 0 704900 -389.23072 -389.23072 7.6599891e-07 8.2907291e-07 7.3203564e-07 7.3688817e-07 -389.23072 0 705000 -389.23072 -389.23072 -1.0623411e-08 -1.0707495e-08 -9.7918981e-09 -1.1370839e-08 -389.23072 0 705100 -389.23072 -389.23072 -2.5847005e-09 6.2985528e-09 -1.4479708e-08 4.270542e-10 -389.23072 0 705125 -389.23072 -389.23072 1.4984267e-09 2.9813974e-10 2.6296049e-09 1.5675355e-09 -389.23072 0 Loop time of 0.575161 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230429624 -389.230720809 -389.230720809 Force two-norm initial, final = 0.231947 4.57633e-12 Force max component initial, final = 0.165336 3.16965e-12 Final line search alpha, max atom move = 1 3.16965e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48417 | 0.48417 | 0.48417 | 0.0 | 84.18 Neigh | 0.01397 | 0.01397 | 0.01397 | 0.0 | 2.43 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 3.41 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05655 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 705125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705125 -389.25156 -389.25156 -32.554236 -125.34978 20.476658 7.2104163 -389.25156 0 705200 -389.25205 -389.25205 1.054953 1.1238742 0.96059873 1.080386 -389.25205 0 705300 -389.25205 -389.25205 0.021687477 0.028422679 0.021951726 0.014688027 -389.25205 0 705400 -389.25205 -389.25205 -2.0015647e-05 -7.6573146e-06 -7.5443968e-05 2.3054342e-05 -389.25205 0 705500 -389.25205 -389.25205 5.2330572e-08 1.0971508e-07 -5.3530571e-08 1.0080721e-07 -389.25205 0 705600 -389.25205 -389.25205 4.7631413e-09 6.3653323e-08 -1.8304633e-08 -3.1059266e-08 -389.25205 0 705680 -389.25205 -389.25205 3.3399694e-09 7.3929169e-10 4.5511989e-09 4.7294176e-09 -389.25205 0 Loop time of 0.571438 on 1 procs for 555 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 = -389.251561823 -389.25204507 -389.25204507 Force two-norm initial, final = 0.172986 8.40384e-12 Force max component initial, final = 0.151099 5.70034e-12 Final line search alpha, max atom move = 1 5.70034e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49795 | 0.49795 | 0.49795 | 0.0 | 87.14 Neigh | 0.0038371 | 0.0038371 | 0.0038371 | 0.0 | 0.67 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 2.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.05497 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 705680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705680 -389.27696 -389.27696 -57.154062 -112.75699 10.534925 -69.240118 -389.27696 0 705700 -389.27751 -389.27751 -14.411337 -20.458015 -7.8454422 -14.930552 -389.27751 0 705800 -389.27754 -389.27754 -0.64675425 -0.74364526 -0.57600931 -0.62060818 -389.27754 0 705900 -389.27754 -389.27754 -0.42357545 -0.44819251 -0.25613875 -0.5663951 -389.27754 0 706000 -389.27754 -389.27754 -0.34645809 -0.16052175 -0.34824124 -0.53061128 -389.27754 0 706100 -389.27754 -389.27754 -0.012443395 0.05216112 0.02328149 -0.1127728 -389.27754 0 706200 -389.27754 -389.27754 -0.00012721718 -0.00028515689 0.00030454442 -0.00040103906 -389.27754 0 706300 -389.27754 -389.27754 -8.3796208e-06 -9.4051686e-06 -8.0842701e-06 -7.6494238e-06 -389.27754 0 706400 -389.27754 -389.27754 6.4609172e-08 1.2195812e-07 -1.8922595e-08 9.0791992e-08 -389.27754 0 706500 -389.27754 -389.27754 -4.7277665e-10 -1.973319e-09 2.4477157e-09 -1.8927266e-09 -389.27754 0 706566 -389.27754 -389.27754 -5.9471413e-11 2.3590361e-10 -5.1078599e-10 9.6468139e-11 -389.27754 0 Loop time of 1.40463 on 1 procs for 886 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 = -389.276964454 -389.277539576 -389.277539576 Force two-norm initial, final = 0.178969 1.21994e-12 Force max component initial, final = 0.135909 6.15517e-13 Final line search alpha, max atom move = 1 6.15517e-13 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 86.45 Neigh | 0.027704 | 0.027704 | 0.027704 | 0.0 | 1.97 Comm | 0.035226 | 0.035226 | 0.035226 | 0.0 | 2.51 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.1263 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 706566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706566 -389.3015 -389.3015 -72.065159 -101.3329 -5.1044695 -109.7581 -389.3015 0 706600 -389.30201 -389.30201 -0.25037517 -1.1682759 0.35073048 0.066419927 -389.30201 0 706700 -389.30205 -389.30205 -0.65495092 -1.2250957 0.74704642 -1.4868034 -389.30205 0 706800 -389.30205 -389.30205 0.34434426 0.3345201 0.86220745 -0.16369476 -389.30205 0 706900 -389.30205 -389.30205 0.036006152 0.009118395 -0.033984844 0.13288491 -389.30205 0 707000 -389.30205 -389.30205 -0.0013737828 -0.00061348492 -0.00099170991 -0.0025161535 -389.30205 0 707100 -389.30205 -389.30205 3.8035746e-06 9.3451842e-06 2.729105e-06 -6.6356547e-07 -389.30205 0 707200 -389.30205 -389.30205 1.9262374e-09 -1.1159788e-08 -3.8241868e-08 5.5180368e-08 -389.30205 0 707282 -389.30205 -389.30205 -2.7652875e-08 -3.2683258e-08 -1.6722718e-08 -3.3552647e-08 -389.30205 0 Loop time of 0.965195 on 1 procs for 716 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 = -389.301498575 -389.302047779 -389.302047779 Force two-norm initial, final = 0.193003 6.06052e-11 Force max component initial, final = 0.132278 4.04375e-11 Final line search alpha, max atom move = 1 4.04375e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79685 | 0.79685 | 0.79685 | 0.0 | 82.56 Neigh | 0.04672 | 0.04672 | 0.04672 | 0.0 | 4.84 Comm | 0.037844 | 0.037844 | 0.037844 | 0.0 | 3.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.09 Other | | 0.08274 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 707282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707282 -389.32156 -389.32156 -45.065627 -25.781448 -19.440948 -89.974485 -389.32156 0 707300 -389.32176 -389.32176 -8.11036 -9.1378913 -1.6936505 -13.499538 -389.32176 0 707400 -389.3218 -389.3218 -1.1584191 -0.25866174 -1.0613988 -2.1551968 -389.3218 0 707500 -389.3218 -389.3218 -0.0013222895 -0.0063302598 0.00078439243 0.0015789988 -389.3218 0 707600 -389.3218 -389.3218 0.0035407483 0.0023827478 0.0068861767 0.0013533204 -389.3218 0 707700 -389.3218 -389.3218 5.1752151e-07 7.2835583e-07 7.1916296e-07 1.0504575e-07 -389.3218 0 707800 -389.3218 -389.3218 3.0855581e-09 5.7780102e-10 5.426609e-09 3.2522643e-09 -389.3218 0 707877 -389.3218 -389.3218 6.2891237e-09 5.9240683e-09 6.1954588e-09 6.7478439e-09 -389.3218 0 Loop time of 0.964971 on 1 procs for 595 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 = -389.321561306 -389.321800254 -389.321800254 Force two-norm initial, final = 0.122517 1.67127e-11 Force max component initial, final = 0.108417 8.13141e-12 Final line search alpha, max atom move = 1 8.13141e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80791 | 0.80791 | 0.80791 | 0.0 | 83.72 Neigh | 0.031743 | 0.031743 | 0.031743 | 0.0 | 3.29 Comm | 0.048767 | 0.048767 | 0.048767 | 0.0 | 5.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.06 Other | | 0.07583 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 707877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707877 -389.33313 -389.33313 -8.4585547 56.120688 -29.69278 -51.803572 -389.33313 0 707900 -389.33316 -389.33316 0.43473922 1.8461023 -0.48457234 -0.057312305 -389.33316 0 708000 -389.33316 -389.33316 1.1122088 2.1072911 1.3353633 -0.10602803 -389.33316 0 708100 -389.33316 -389.33316 0.0095734596 0.30192553 -0.058501825 -0.21470333 -389.33316 0 708200 -389.33316 -389.33316 -0.0042776167 -0.011588155 0.0066513714 -0.0078960665 -389.33316 0 708300 -389.33316 -389.33316 6.3102534e-06 6.3782288e-06 6.280269e-06 6.2722625e-06 -389.33316 0 708400 -389.33316 -389.33316 -5.8983836e-08 -1.0849003e-07 -6.5933728e-08 -2.5277507e-09 -389.33316 0 708500 -389.33316 -389.33316 -1.1385536e-08 -9.1316567e-09 -2.2319801e-08 -2.7051505e-09 -389.33316 0 708583 -389.33316 -389.33316 -1.982902e-10 -3.23198e-10 -8.2232357e-10 5.5065096e-10 -389.33316 0 Loop time of 1.05705 on 1 procs for 706 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 = -389.333125176 -389.333164114 -389.333164114 Force two-norm initial, final = 0.099359 1.68455e-12 Force max component initial, final = 0.0676167 9.90779e-13 Final line search alpha, max atom move = 1 9.90779e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89598 | 0.89598 | 0.89598 | 0.0 | 84.76 Neigh | 0.03483 | 0.03483 | 0.03483 | 0.0 | 3.29 Comm | 0.032463 | 0.032463 | 0.032463 | 0.0 | 3.07 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.09297 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 708583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708583 -389.33262 -389.33262 27.462382 120.59945 -27.546736 -10.665567 -389.33262 0 708600 -389.33267 -389.33267 -0.55300962 -2.7737581 -1.4605929 2.5753222 -389.33267 0 708700 -389.33267 -389.33267 0.001636218 0.01593904 -0.0143737 0.0033433142 -389.33267 0 708800 -389.33267 -389.33267 -2.4743953e-05 -1.8548188e-05 -2.6345534e-05 -2.9338139e-05 -389.33267 0 708900 -389.33267 -389.33267 -6.6591827e-06 -1.2377786e-05 -1.0227783e-06 -6.576984e-06 -389.33267 0 708957 -389.33267 -389.33267 6.594165e-09 8.4999366e-08 -3.452165e-08 -3.0695221e-08 -389.33267 0 Loop time of 0.550235 on 1 procs for 374 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 = -389.332615385 -389.332668698 -389.332668698 Force two-norm initial, final = 0.151462 1.54703e-10 Force max component initial, final = 0.145299 1.02396e-10 Final line search alpha, max atom move = 1 1.02396e-10 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49363 | 0.49363 | 0.49363 | 0.0 | 89.71 Neigh | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.53 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 4.54 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.07 Other | | 0.02824 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 708957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708957 -389.31704 -389.31704 57.507742 158.78496 -6.7547279 20.492991 -389.31704 0 709000 -389.31733 -389.31733 0.44717968 2.9408871 0.58835115 -2.1876992 -389.31733 0 709100 -389.31734 -389.31734 1.8995777 1.3242002 2.0902619 2.284271 -389.31734 0 709200 -389.31734 -389.31734 0.13558837 -0.1215136 0.3813324 0.14694631 -389.31734 0 709300 -389.31734 -389.31734 0.4866243 0.63794941 0.40012007 0.42180342 -389.31734 0 709400 -389.31734 -389.31734 0.0001602867 -0.00059844684 -0.0017923799 0.0028716868 -389.31734 0 709500 -389.31734 -389.31734 2.4383444e-06 1.2980025e-05 -1.3489398e-05 7.8244064e-06 -389.31734 0 709600 -389.31734 -389.31734 3.4922076e-08 6.0080634e-07 -5.1221905e-07 1.6178936e-08 -389.31734 0 709700 -389.31734 -389.31734 -5.8531472e-09 -6.6551084e-09 -5.323214e-09 -5.5811193e-09 -389.31734 0 709733 -389.31734 -389.31734 1.9710435e-09 2.4829464e-09 1.9761796e-09 1.4540045e-09 -389.31734 0 Loop time of 0.93144 on 1 procs for 776 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 = -389.317041178 -389.317336091 -389.317336091 Force two-norm initial, final = 0.201755 5.22932e-12 Force max component initial, final = 0.191313 2.99143e-12 Final line search alpha, max atom move = 1 2.99143e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80898 | 0.80898 | 0.80898 | 0.0 | 86.85 Neigh | 0.0030494 | 0.0030494 | 0.0030494 | 0.0 | 0.33 Comm | 0.031606 | 0.031606 | 0.031606 | 0.0 | 3.39 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.08 Other | | 0.08689 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 709733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709733 -389.28401 -389.28401 68.980794 146.89218 10.183278 49.866922 -389.28401 0 709800 -389.28474 -389.28474 -4.4907547 -7.8833227 -2.2305974 -3.3583441 -389.28474 0 709900 -389.28474 -389.28474 0.010452537 0.0089552284 -0.067896687 0.09029907 -389.28474 0 710000 -389.28474 -389.28474 -0.00023432581 -0.00039342153 -0.0014283618 0.0011188059 -389.28474 0 710100 -389.28474 -389.28474 1.1298177e-08 -6.3046084e-07 -2.8710115e-06 3.5353669e-06 -389.28474 0 710200 -389.28474 -389.28474 -1.5915635e-08 -1.6107416e-07 1.2725269e-07 -1.3925438e-08 -389.28474 0 710300 -389.28474 -389.28474 1.4916894e-08 2.3385419e-08 6.2366635e-09 1.51286e-08 -389.28474 0 710400 -389.28474 -389.28474 2.9926886e-09 4.0514938e-09 5.5092392e-09 -5.8266721e-10 -389.28474 0 710447 -389.28474 -389.28474 -2.6547849e-09 2.5071952e-09 -1.1388862e-08 9.1731228e-10 -389.28474 0 Loop time of 1.13686 on 1 procs for 714 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 = -389.28401462 -389.284738837 -389.284738837 Force two-norm initial, final = 0.211174 1.48047e-11 Force max component initial, final = 0.177003 1.37253e-11 Final line search alpha, max atom move = 1 1.37253e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99253 | 0.99253 | 0.99253 | 0.0 | 87.31 Neigh | 0.0048559 | 0.0048559 | 0.0048559 | 0.0 | 0.43 Comm | 0.029925 | 0.029925 | 0.029925 | 0.0 | 2.63 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.07 Other | | 0.1087 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 710447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710447 -389.23193 -389.23193 77.491004 106.87144 20.218362 105.38321 -389.23193 0 710500 -389.23342 -389.23342 -0.27090698 10.096295 0.21178949 -11.120806 -389.23342 0 710600 -389.23343 -389.23343 0.025986343 0.022623625 0.0711317 -0.015796295 -389.23343 0 710700 -389.23343 -389.23343 -0.0045297591 0.0021079015 -0.0022261375 -0.013471041 -389.23343 0 710793 -389.23343 -389.23343 0.00055498073 0.0011375463 0.00044155921 8.5836701e-05 -389.23343 0 Loop time of 0.322067 on 1 procs for 346 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 = -389.231925159 -389.233425078 -389.233425078 Force two-norm initial, final = 0.23271 1.48072e-06 Force max component initial, final = 0.128794 1.37104e-06 Final line search alpha, max atom move = 1 1.37104e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26484 | 0.26484 | 0.26484 | 0.0 | 82.23 Neigh | 0.015483 | 0.015483 | 0.015483 | 0.0 | 4.81 Comm | 0.010269 | 0.010269 | 0.010269 | 0.0 | 3.19 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.12 Other | | 0.03101 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 710793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710793 -389.16167 -389.16167 60.275559 23.815431 13.285317 143.72593 -389.16167 0 710800 -389.1636 -389.1636 3.4970281 -1.476713 -35.931503 47.899301 -389.1636 0 710900 -389.16384 -389.16384 1.0072044 -3.5382303 10.849433 -4.2895895 -389.16384 0 711000 -389.16384 -389.16384 0.0013832983 0.0044982194 -0.0061176643 0.0057693398 -389.16384 0 711100 -389.16384 -389.16384 0.00024754868 -0.00057736426 0.0017684727 -0.0004484624 -389.16384 0 711119 -389.16384 -389.16384 -2.1168585e-05 -0.00034991153 -5.0219778e-05 0.00033662556 -389.16384 0 Loop time of 0.459081 on 1 procs for 326 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 = -389.161670692 -389.163843229 -389.163843229 Force two-norm initial, final = 0.250055 6.04923e-07 Force max component initial, final = 0.173232 4.21831e-07 Final line search alpha, max atom move = 1 4.21831e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.333 | 0.333 | 0.333 | 0.0 | 72.54 Neigh | 0.041877 | 0.041877 | 0.041877 | 0.0 | 9.12 Comm | 0.010638 | 0.010638 | 0.010638 | 0.0 | 2.32 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.08 Other | | 0.0731 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 711119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711119 -389.07586 -389.07586 41.706776 -67.392059 -3.962441 196.47483 -389.07586 0 711200 -389.07867 -389.07867 3.040339 5.7345784 -0.81462698 4.2010656 -389.07867 0 711300 -389.07867 -389.07867 -0.090374392 -0.18222793 0.046985629 -0.13588088 -389.07867 0 711400 -389.07867 -389.07867 0.45275949 0.41117353 0.39468975 0.5524152 -389.07867 0 711500 -389.07867 -389.07867 -0.031024749 0.1336182 -0.023844244 -0.2028482 -389.07867 0 711600 -389.07867 -389.07867 -0.00051508353 -0.0020347484 0.00052131092 -3.1813143e-05 -389.07867 0 711700 -389.07867 -389.07867 -8.3341057e-05 -0.00034087252 0.0001843089 -9.3459546e-05 -389.07867 0 711800 -389.07867 -389.07867 -2.2816969e-05 1.4840011e-05 -3.8357067e-05 -4.4933849e-05 -389.07867 0 711876 -389.07867 -389.07867 1.3051493e-07 7.211781e-06 -5.373216e-06 -1.4470202e-06 -389.07867 0 Loop time of 0.816348 on 1 procs for 757 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 = -389.075860603 -389.078666281 -389.078666281 Force two-norm initial, final = 0.320857 1.24023e-08 Force max component initial, final = 0.236836 8.69594e-09 Final line search alpha, max atom move = 1 8.69594e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68724 | 0.68724 | 0.68724 | 0.0 | 84.18 Neigh | 0.017152 | 0.017152 | 0.017152 | 0.0 | 2.10 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 2.54 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.0903 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 711876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711876 -388.9808 -388.9808 64.207081 -86.388571 -21.500893 300.51071 -388.9808 0 711900 -388.98444 -388.98444 56.439403 81.516999 28.683675 59.117535 -388.98444 0 712000 -388.98455 -388.98455 -4.5164863 -5.4709868 -5.1524071 -2.9260649 -388.98455 0 712100 -388.98455 -388.98455 1.3260794 1.5411355 1.1829359 1.2541668 -388.98455 0 712200 -388.98455 -388.98455 -0.58237274 -0.5962214 -0.58193955 -0.56895728 -388.98455 0 712300 -388.98455 -388.98455 -0.001867459 -0.0011489737 -0.0022215652 -0.0022318383 -388.98455 0 712400 -388.98455 -388.98455 -1.4725306e-06 -3.5143736e-06 2.9067312e-06 -3.8099495e-06 -388.98455 0 712500 -388.98455 -388.98455 -3.5383621e-10 -7.5984762e-09 -3.3787142e-09 9.9156817e-09 -388.98455 0 712512 -388.98455 -388.98455 -2.9890193e-09 -8.2443682e-10 -2.4610234e-09 -5.6815976e-09 -388.98455 0 Loop time of 0.542754 on 1 procs for 636 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 = -388.980796045 -388.984552944 -388.984552944 Force two-norm initial, final = 0.438922 1.00897e-11 Force max component initial, final = 0.362283 6.84846e-12 Final line search alpha, max atom move = 1 6.84846e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44584 | 0.44584 | 0.44584 | 0.0 | 82.14 Neigh | 0.021278 | 0.021278 | 0.021278 | 0.0 | 3.92 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 3.40 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.13 Other | | 0.05633 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 712512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712512 -388.88496 -388.88496 89.026376 -80.685971 -40.192014 387.95711 -388.88496 0 712600 -388.88929 -388.88929 1.7491029 -4.4160339 5.0890621 4.5742805 -388.88929 0 712700 -388.8893 -388.8893 -0.11235616 0.53124984 -0.1065906 -0.76172772 -388.8893 0 712800 -388.8893 -388.8893 -0.052538037 -0.059418566 -0.048735227 -0.049460317 -388.8893 0 712900 -388.8893 -388.8893 2.2751529e-05 0.00088440106 -0.00075632811 -5.9818366e-05 -388.8893 0 712997 -388.8893 -388.8893 -2.2388027e-07 -3.52142e-06 3.598822e-06 -7.4904281e-07 -388.8893 0 Loop time of 0.447097 on 1 procs for 485 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 = -388.884962028 -388.88930288 -388.88930288 Force two-norm initial, final = 0.530773 6.15346e-09 Force max component initial, final = 0.467788 4.34046e-09 Final line search alpha, max atom move = 1 4.34046e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35867 | 0.35867 | 0.35867 | 0.0 | 80.22 Neigh | 0.027109 | 0.027109 | 0.027109 | 0.0 | 6.06 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 3.39 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.04548 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712997 -388.86687 -388.86687 157.1718 49.359588 81.361709 340.7941 -388.86687 0 713000 -388.86703 -388.86703 269.93665 248.6128 232.24034 328.95681 -388.86703 0 713100 -388.86815 -388.86815 -1.011665 -3.1373724 0.68273076 -0.58035339 -388.86815 0 713200 -388.86815 -388.86815 1.4784458 1.3674162 1.5399583 1.527963 -388.86815 0 713300 -388.86815 -388.86815 -0.0020632872 0.0059549129 -0.032471017 0.020326242 -388.86815 0 713400 -388.86815 -388.86815 0.001657781 0.0020540523 0.0014875226 0.0014317681 -388.86815 0 713500 -388.86815 -388.86815 2.9710864e-06 -3.1878637e-05 1.7996274e-05 2.2795622e-05 -388.86815 0 713600 -388.86815 -388.86815 1.8321819e-06 1.1923113e-06 7.8831406e-07 3.5159204e-06 -388.86815 0 713685 -388.86815 -388.86815 4.8784872e-09 -1.6547668e-09 7.3415812e-09 8.948647e-09 -388.86815 0 Loop time of 0.696762 on 1 procs for 688 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 = -388.86686647 -388.868152276 -388.868152276 Force two-norm initial, final = 0.435942 4.5728e-11 Force max component initial, final = 0.411033 1.07923e-11 Final line search alpha, max atom move = 1 1.07923e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57903 | 0.57903 | 0.57903 | 0.0 | 83.10 Neigh | 0.028861 | 0.028861 | 0.028861 | 0.0 | 4.14 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 2.88 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.11 Other | | 0.0679 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 713685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713685 -388.77594 -388.77594 149.77192 -10.13943 -11.574857 471.03005 -388.77594 0 713700 -388.78033 -388.78033 -18.991424 -12.353602 -12.867428 -31.753242 -388.78033 0 713800 -388.78127 -388.78127 0.53414221 -1.0658613 2.1275551 0.54073284 -388.78127 0 713900 -388.78128 -388.78128 -0.13677378 -0.14558695 -0.072531051 -0.19220333 -388.78128 0 714000 -388.78128 -388.78128 -0.0058153034 -0.016271211 0.0039248939 -0.0050995934 -388.78128 0 714100 -388.78128 -388.78128 -0.0016728785 -0.0020540089 -0.0017232882 -0.0012413382 -388.78128 0 714200 -388.78128 -388.78128 -3.5178686e-06 -9.702659e-06 -1.9090773e-05 1.8239827e-05 -388.78128 0 714300 -388.78128 -388.78128 7.3889228e-09 4.2650199e-09 5.7717137e-09 1.2130035e-08 -388.78128 0 714301 -388.78128 -388.78128 -1.5974897e-08 -1.7515211e-08 -1.5336298e-08 -1.5073182e-08 -388.78128 0 Loop time of 0.622299 on 1 procs for 616 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 = -388.775935507 -388.781279422 -388.781279422 Force two-norm initial, final = 0.610466 4.02598e-11 Force max component initial, final = 0.56829 2.11452e-11 Final line search alpha, max atom move = 1 2.11452e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48148 | 0.48148 | 0.48148 | 0.0 | 77.37 Neigh | 0.064454 | 0.064454 | 0.064454 | 0.0 | 10.36 Comm | 0.018582 | 0.018582 | 0.018582 | 0.0 | 2.99 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05701 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 714301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714301 -388.70296 -388.70296 204.37773 89.438557 20.712422 502.98221 -388.70296 0 714400 -388.70935 -388.70935 17.735296 21.114389 19.168575 12.922923 -388.70935 0 714500 -388.70941 -388.70941 -1.208165 -0.74959068 -2.022461 -0.85244329 -388.70941 0 714600 -388.70941 -388.70941 -1.2217094 -0.94070983 -1.0698562 -1.6545621 -388.70941 0 714700 -388.70942 -388.70942 0.072300785 -0.22335755 0.22025964 0.22000027 -388.70942 0 714749 -388.70942 -388.70942 -0.18080679 -0.15817801 -0.2335246 -0.15071778 -388.70942 0 Loop time of 0.393561 on 1 procs for 448 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 = -388.702955515 -388.70941549 -388.70941549 Force two-norm initial, final = 0.654307 0.000387933 Force max component initial, final = 0.607134 0.000282094 Final line search alpha, max atom move = 1 0.000282094 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29298 | 0.29298 | 0.29298 | 0.0 | 74.44 Neigh | 0.051389 | 0.051389 | 0.051389 | 0.0 | 13.06 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 3.52 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.11 Other | | 0.03481 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 714749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714749 -388.65154 -388.65154 246.04388 209.53617 43.260496 485.33497 -388.65154 0 714800 -388.65783 -388.65783 30.493749 67.115814 15.45484 8.9105925 -388.65783 0 714900 -388.65876 -388.65876 -2.6881406 -2.7111944 -2.3311044 -3.0221229 -388.65876 0 715000 -388.65877 -388.65877 0.0028648616 0.033687415 -0.02631128 0.0012184489 -388.65877 0 715100 -388.65877 -388.65877 0.0032205648 0.0036832815 0.0027332695 0.0032451435 -388.65877 0 715200 -388.65877 -388.65877 3.9531913e-06 2.708296e-06 4.3828183e-06 4.7684596e-06 -388.65877 0 715223 -388.65877 -388.65877 -4.4688973e-07 3.8497903e-06 1.9217672e-06 -7.1122266e-06 -388.65877 0 Loop time of 0.547265 on 1 procs for 474 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 = -388.651538405 -388.658765667 -388.658765667 Force two-norm initial, final = 0.670213 2.71144e-08 Force max component initial, final = 0.586262 8.59106e-09 Final line search alpha, max atom move = 1 8.59106e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45385 | 0.45385 | 0.45385 | 0.0 | 82.93 Neigh | 0.043567 | 0.043567 | 0.043567 | 0.0 | 7.96 Comm | 0.013756 | 0.013756 | 0.013756 | 0.0 | 2.51 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.03553 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 715223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715223 -388.62307 -388.62307 238.95609 276.17473 39.632867 401.06067 -388.62307 0 715300 -388.62981 -388.62981 4.5857339 9.2260603 -3.208869 7.7400104 -388.62981 0 715400 -388.63008 -388.63008 -3.2187139 -3.5850244 -3.4932408 -2.5778764 -388.63008 0 715500 -388.63008 -388.63008 -0.78192919 -0.6292683 -0.5982079 -1.1183114 -388.63008 0 715600 -388.63009 -388.63009 -2.4089299 -3.5848412 -3.6259327 -0.016015728 -388.63009 0 715700 -388.63009 -388.63009 -0.0082291743 -0.01090504 -0.011955291 -0.0018271916 -388.63009 0 715800 -388.63009 -388.63009 -0.0006316145 -0.00086068998 -0.0011410101 0.00010685659 -388.63009 0 715900 -388.63009 -388.63009 -2.4897677e-05 -4.5375268e-05 -8.6379221e-05 5.7061459e-05 -388.63009 0 715926 -388.63009 -388.63009 -6.5231343e-05 -2.9640312e-05 9.2214956e-05 -0.00025826867 -388.63009 0 Loop time of 1.06915 on 1 procs for 703 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 = -388.623073247 -388.630087775 -388.630087775 Force two-norm initial, final = 0.612011 3.39583e-07 Force max component initial, final = 0.48495 3.12288e-07 Final line search alpha, max atom move = 1 3.12288e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78718 | 0.78718 | 0.78718 | 0.0 | 73.63 Neigh | 0.15732 | 0.15732 | 0.15732 | 0.0 | 14.71 Comm | 0.039621 | 0.039621 | 0.039621 | 0.0 | 3.71 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.08 Other | | 0.08402 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 715926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715926 -388.61403 -388.61403 199.43627 304.33855 18.863533 275.10674 -388.61403 0 716000 -388.61723 -388.61723 -32.094803 -32.656949 -36.905213 -26.722247 -388.61723 0 716100 -388.61728 -388.61728 -0.13910088 -0.10130585 -0.39783669 0.081839904 -388.61728 0 716200 -388.61728 -388.61728 0.066554691 -0.018616583 0.16158604 0.056694611 -388.61728 0 716300 -388.61728 -388.61728 -0.0023462867 -0.013943769 0.0010786202 0.0058262886 -388.61728 0 716400 -388.61728 -388.61728 0.044123256 0.070612034 0.043734448 0.018023287 -388.61728 0 716500 -388.61728 -388.61728 0.0006840323 0.0020831756 -0.00019443481 0.00016335608 -388.61728 0 716600 -388.61728 -388.61728 3.1249483e-08 8.5068786e-07 7.321111e-07 -1.4890505e-06 -388.61728 0 716700 -388.61728 -388.61728 -3.8245012e-08 -4.5731424e-08 -4.2718647e-08 -2.6284965e-08 -388.61728 0 716800 -388.61728 -388.61728 -2.0974459e-08 -1.6237342e-08 -2.4121339e-08 -2.2564696e-08 -388.61728 0 716821 -388.61728 -388.61728 -1.6655668e-09 -1.0023519e-09 -1.4620297e-09 -2.5323189e-09 -388.61728 0 Loop time of 1.21706 on 1 procs for 895 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 = -388.614025131 -388.617283473 -388.617283473 Force two-norm initial, final = 0.509669 6.75357e-12 Force max component initial, final = 0.368412 3.06564e-12 Final line search alpha, max atom move = 1 3.06564e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 87.73 Neigh | 0.03811 | 0.03811 | 0.03811 | 0.0 | 3.13 Comm | 0.026938 | 0.026938 | 0.026938 | 0.0 | 2.21 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.08 Other | | 0.08309 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 Neighbor list builds = 81 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 : 716821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716821 -388.61077 -388.61077 143.04927 261.18142 4.6017214 163.36468 -388.61077 0 716900 -388.61201 -388.61201 -2.9205829 -3.2588148 -2.6887703 -2.8141637 -388.61201 0 717000 -388.61202 -388.61202 1.9938241 1.2420134 2.6393407 2.1001182 -388.61202 0 717100 -388.61202 -388.61202 0.36327558 0.15433851 0.58142924 0.35405898 -388.61202 0 717200 -388.61202 -388.61202 -0.014233975 -0.0095135352 -0.018575754 -0.014612635 -388.61202 0 717300 -388.61202 -388.61202 0.00012469861 3.4498325e-05 0.00015068996 0.00018890755 -388.61202 0 717400 -388.61202 -388.61202 -5.609773e-07 -9.2603309e-07 -9.7075511e-07 2.138563e-07 -388.61202 0 717500 -388.61202 -388.61202 -4.2098275e-08 9.3200232e-11 -5.2630814e-08 -7.3757213e-08 -388.61202 0 717507 -388.61202 -388.61202 3.7985323e-09 4.0740338e-09 3.9286546e-09 3.3929085e-09 -388.61202 0 Loop time of 0.678039 on 1 procs for 686 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 = -388.610773513 -388.612024313 -388.612024313 Force two-norm initial, final = 0.379374 1.11967e-11 Force max component initial, final = 0.31641 4.93674e-12 Final line search alpha, max atom move = 1 4.93674e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57653 | 0.57653 | 0.57653 | 0.0 | 85.03 Neigh | 0.035233 | 0.035233 | 0.035233 | 0.0 | 5.20 Comm | 0.01637 | 0.01637 | 0.01637 | 0.0 | 2.41 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.0491 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15391 ave 15391 max 15391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15391 Ave neighs/atom = 132.681 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 : 717507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717507 -388.61054 -388.61054 61.540614 130.18221 -5.842466 60.282095 -388.61054 0 717600 -388.61075 -388.61075 -0.3411463 -0.5713907 -0.49914164 0.047093433 -388.61075 0 717700 -388.61075 -388.61075 -0.67621831 -0.29049614 -0.99195603 -0.74620277 -388.61075 0 717800 -388.61075 -388.61075 -0.26933016 -0.49109224 -0.062098627 -0.25479961 -388.61075 0 717900 -388.61075 -388.61075 0.010442015 0.0098862145 0.010934636 0.010505196 -388.61075 0 718000 -388.61075 -388.61075 -0.0013145342 -0.0015041044 -0.0014377885 -0.0010017097 -388.61075 0 718100 -388.61075 -388.61075 4.5006048e-06 6.7942593e-06 4.905843e-06 1.801712e-06 -388.61075 0 718188 -388.61075 -388.61075 -1.2410573e-06 -7.1286506e-07 -1.4086397e-06 -1.601667e-06 -388.61075 0 Loop time of 0.672925 on 1 procs for 681 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 = -388.610544081 -388.610748486 -388.610748486 Force two-norm initial, final = 0.176235 2.76434e-09 Force max component initial, final = 0.15779 1.94142e-09 Final line search alpha, max atom move = 1 1.94142e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54663 | 0.54663 | 0.54663 | 0.0 | 81.23 Neigh | 0.018794 | 0.018794 | 0.018794 | 0.0 | 2.79 Comm | 0.029375 | 0.029375 | 0.029375 | 0.0 | 4.37 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.10 Other | | 0.07737 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 718188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718188 -388.61141 -388.61141 -42.635724 -54.336534 -14.629026 -58.941612 -388.61141 0 718200 -388.61147 -388.61147 0.7236286 1.1829649 -0.40012389 1.3880448 -388.61147 0 718300 -388.61151 -388.61151 0.36688348 -0.0097842232 0.75636997 0.3540647 -388.61151 0 718400 -388.61151 -388.61151 0.8905411 2.6291364 0.86772968 -0.82524276 -388.61151 0 718500 -388.61152 -388.61152 0.44847134 0.17918355 0.54037245 0.62585803 -388.61152 0 718600 -388.61152 -388.61152 -0.1538241 -0.15452949 -0.15639708 -0.15054573 -388.61152 0 718700 -388.61152 -388.61152 -0.029495573 -0.025026526 -0.023609658 -0.039850536 -388.61152 0 718800 -388.61152 -388.61152 -0.00012273522 -0.00012991421 -0.00011156019 -0.00012673126 -388.61152 0 718900 -388.61152 -388.61152 -3.3696408e-08 4.8654167e-06 -3.821874e-06 -1.1446319e-06 -388.61152 0 719000 -388.61152 -388.61152 9.6069803e-08 9.4023119e-08 1.0369327e-07 9.0493023e-08 -388.61152 0 719100 -388.61152 -388.61152 -8.5516114e-10 -4.1495511e-09 -1.7830063e-09 3.367074e-09 -388.61152 0 719178 -388.61152 -388.61152 -4.3870588e-09 -2.5726641e-09 -4.9778403e-09 -5.6106721e-09 -388.61152 0 Loop time of 0.737581 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611414016 -388.611515549 -388.611515549 Force two-norm initial, final = 0.0998816 1.27697e-11 Force max component initial, final = 0.0714563 6.80196e-12 Final line search alpha, max atom move = 1 6.80196e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62508 | 0.62508 | 0.62508 | 0.0 | 84.75 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 2.23 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 3.30 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.12 Other | | 0.07057 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719178 -388.61485 -388.61485 -131.57903 -210.34803 -24.54062 -159.84843 -388.61485 0 719200 -388.61557 -388.61557 -1.1071372 -5.8387504 2.4099168 0.10742198 -388.61557 0 719300 -388.61591 -388.61591 -0.18525911 -0.29658605 -1.2457553 0.98656397 -388.61591 0 719400 -388.61591 -388.61591 0.21082134 -0.26738948 -0.31388479 1.2137383 -388.61591 0 719500 -388.61591 -388.61591 -0.06680082 -0.082929356 -0.094357414 -0.023115689 -388.61591 0 719600 -388.61591 -388.61591 0.0023736948 0.011053379 0.0021566578 -0.0060889524 -388.61591 0 719700 -388.61591 -388.61591 -0.0032193666 -0.003649296 -0.0021990146 -0.0038097893 -388.61591 0 719800 -388.61591 -388.61591 5.1647701e-05 4.7791298e-05 5.4883406e-05 5.2268398e-05 -388.61591 0 719900 -388.61591 -388.61591 1.4160941e-06 2.8101793e-06 2.6858582e-06 -1.2477551e-06 -388.61591 0 720000 -388.61591 -388.61591 -9.3274048e-08 -4.6792498e-09 -1.2483851e-07 -1.5030439e-07 -388.61591 0 720100 -388.61591 -388.61591 9.4342687e-09 6.8867372e-09 2.0383497e-08 1.0325725e-09 -388.61591 0 720122 -388.61591 -388.61591 3.5312083e-09 1.1279129e-08 3.8038294e-09 -4.4893333e-09 -388.61591 0 Loop time of 1.26021 on 1 procs for 944 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 = -388.614850083 -388.615908477 -388.615908477 Force two-norm initial, final = 0.325942 1.60429e-11 Force max component initial, final = 0.254969 1.36671e-11 Final line search alpha, max atom move = 1 1.36671e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 83.28 Neigh | 0.033667 | 0.033667 | 0.033667 | 0.0 | 2.67 Comm | 0.044306 | 0.044306 | 0.044306 | 0.0 | 3.52 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.09 Other | | 0.1313 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 720122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720122 -388.62447 -388.62447 -167.87749 -261.48734 -35.399452 -206.74567 -388.62447 0 720200 -388.62646 -388.62646 33.665977 36.220021 34.984146 29.793763 -388.62646 0 720300 -388.62663 -388.62663 -1.6893109 -5.6882973 -0.72156641 1.341931 -388.62663 0 720400 -388.62665 -388.62665 2.052203 1.6171092 2.1303034 2.4091963 -388.62665 0 720500 -388.62665 -388.62665 -0.65064165 1.7139613 -0.37579423 -3.2900921 -388.62665 0 720600 -388.62665 -388.62665 0.066336459 0.12385173 -0.0058319535 0.0809896 -388.62665 0 720645 -388.62665 -388.62665 -0.010855424 -0.0088141105 -0.0074222232 -0.016329939 -388.62665 0 Loop time of 0.787372 on 1 procs for 523 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 = -388.624466058 -388.626648829 -388.626648829 Force two-norm initial, final = 0.414857 2.56022e-05 Force max component initial, final = 0.316797 1.97826e-05 Final line search alpha, max atom move = 1 1.97826e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51805 | 0.51805 | 0.51805 | 0.0 | 65.80 Neigh | 0.16438 | 0.16438 | 0.16438 | 0.0 | 20.88 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 4.80 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.09 Other | | 0.0663 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 174 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 : 720645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720645 -388.64346 -388.64346 -180.70714 -231.96069 -54.240989 -255.91975 -388.64346 0 720700 -388.64702 -388.64702 -26.060611 -62.382835 -16.205257 0.40625787 -388.64702 0 720800 -388.64766 -388.64766 27.317201 45.41204 29.962441 6.5771221 -388.64766 0 720900 -388.64778 -388.64778 1.285648 7.2272485 5.6025418 -8.9728462 -388.64778 0 721000 -388.64781 -388.64781 -0.87775325 -0.041837576 -0.44227485 -2.1491473 -388.64781 0 721100 -388.64782 -388.64782 -0.52312201 -1.8512685 2.2710517 -1.9891492 -388.64782 0 721200 -388.64782 -388.64782 -0.067692692 0.2141082 -0.1203088 -0.29687747 -388.64782 0 721300 -388.64782 -388.64782 -0.041969923 0.1558517 -0.244163 -0.037598472 -388.64782 0 721400 -388.64782 -388.64782 0.00054768122 -0.0063005664 -0.0095767741 0.017520384 -388.64782 0 721500 -388.64782 -388.64782 1.4201979e-06 -6.9536655e-06 -1.0187129e-05 2.1401388e-05 -388.64782 0 721561 -388.64782 -388.64782 -9.4372803e-06 -1.7703935e-05 -2.2111953e-06 -8.3967104e-06 -388.64782 0 Loop time of 1.21439 on 1 procs for 916 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 = -388.643456113 -388.647817611 -388.647817611 Force two-norm initial, final = 0.440806 2.44103e-08 Force max component initial, final = 0.309844 2.14174e-08 Final line search alpha, max atom move = 1 2.14174e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79055 | 0.79055 | 0.79055 | 0.0 | 65.10 Neigh | 0.23011 | 0.23011 | 0.23011 | 0.0 | 18.95 Comm | 0.067737 | 0.067737 | 0.067737 | 0.0 | 5.58 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.09 Other | | 0.1247 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 382 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721561 -388.67988 -388.67988 -198.94391 -184.07626 -68.927751 -343.82771 -388.67988 0 721600 -388.6848 -388.6848 161.77765 159.27297 169.65104 156.40894 -388.6848 0 721700 -388.68612 -388.68612 32.456088 13.840993 17.539766 65.987506 -388.68612 0 721800 -388.68664 -388.68664 18.543269 15.691163 14.123465 25.81518 -388.68664 0 721900 -388.68667 -388.68667 2.0838582 0.61319874 0.50439782 5.133978 -388.68667 0 722000 -388.68668 -388.68668 0.05908324 1.0417386 0.047573715 -0.91206262 -388.68668 0 722100 -388.68668 -388.68668 -0.17810226 -0.13971083 -0.052668663 -0.34192728 -388.68668 0 722200 -388.68668 -388.68668 -0.094212912 0.0097307843 -0.085295437 -0.20707408 -388.68668 0 722300 -388.68668 -388.68668 -0.58694524 -0.72465321 -0.51570696 -0.52047555 -388.68668 0 722400 -388.68668 -388.68668 -0.0035962004 0.0068862987 -0.01588781 -0.0017870899 -388.68668 0 722500 -388.68668 -388.68668 1.9897931e-05 2.8238379e-05 1.390159e-05 1.7553823e-05 -388.68668 0 722600 -388.68668 -388.68668 -1.9253919e-08 6.1626575e-08 -1.0339473e-07 -1.5993607e-08 -388.68668 0 722700 -388.68668 -388.68668 2.7107162e-08 2.5919101e-08 2.7697153e-08 2.7705233e-08 -388.68668 0 722748 -388.68668 -388.68668 -5.6877588e-10 -4.2156146e-09 -2.2004487e-09 4.7097357e-09 -388.68668 0 Loop time of 1.42546 on 1 procs for 1187 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 = -388.679880703 -388.686677063 -388.686677063 Force two-norm initial, final = 0.503166 1.0887e-11 Force max component initial, final = 0.4159 5.69704e-12 Final line search alpha, max atom move = 1 5.69704e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0546 | 1.0546 | 1.0546 | 0.0 | 73.98 Neigh | 0.18992 | 0.18992 | 0.18992 | 0.0 | 13.32 Comm | 0.063566 | 0.063566 | 0.063566 | 0.0 | 4.46 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.10 Other | | 0.1158 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 376 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722748 -388.74056 -388.74056 -257.80915 -164.31303 -75.210115 -533.90431 -388.74056 0 722800 -388.74927 -388.74927 -3.2866325 -11.946879 1.4871912 0.59979066 -388.74927 0 722900 -388.74984 -388.74984 0.17023339 0.67254976 0.22980555 -0.39165514 -388.74984 0 723000 -388.74985 -388.74985 0.33121025 0.15701758 0.37275654 0.46385663 -388.74985 0 723100 -388.74985 -388.74985 0.0043166368 0.57815948 0.11004468 -0.67525425 -388.74985 0 723200 -388.74985 -388.74985 0.0051413131 0.0059488753 0.0025562999 0.006918764 -388.74985 0 723300 -388.74985 -388.74985 0.03151709 0.031754483 0.028777357 0.03401943 -388.74985 0 723312 -388.74985 -388.74985 0.013713008 0.017611488 0.021430103 0.0020974329 -388.74985 0 Loop time of 0.711215 on 1 procs for 564 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 = -388.740558289 -388.749848232 -388.749848232 Force two-norm initial, final = 0.707882 3.38507e-05 Force max component initial, final = 0.645135 2.5866e-05 Final line search alpha, max atom move = 1 2.5866e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57081 | 0.57081 | 0.57081 | 0.0 | 80.26 Neigh | 0.051059 | 0.051059 | 0.051059 | 0.0 | 7.18 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 2.78 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.06881 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 107 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 : 723312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723312 -388.82842 -388.82842 -256.05663 -68.593075 -46.915755 -652.66106 -388.82842 0 723400 -388.83651 -388.83651 14.879592 36.127283 25.42038 -16.908887 -388.83651 0 723500 -388.83709 -388.83709 -2.5970162 1.362798 -6.2683876 -2.8854591 -388.83709 0 723600 -388.8371 -388.8371 5.8764246 5.3424032 5.6780393 6.6088314 -388.8371 0 723700 -388.83711 -388.83711 0.078130218 0.075409815 0.072229082 0.086751757 -388.83711 0 723800 -388.83711 -388.83711 0.0010752083 -0.0014995685 0.0040152271 0.00070996642 -388.83711 0 723900 -388.83711 -388.83711 0.00037495636 0.00046039792 0.00029343163 0.00037103954 -388.83711 0 724000 -388.83711 -388.83711 9.7842153e-07 1.65749e-06 6.0179275e-07 6.7598184e-07 -388.83711 0 724100 -388.83711 -388.83711 -7.7139368e-08 -6.8274743e-08 -8.9497307e-08 -7.3646054e-08 -388.83711 0 724116 -388.83711 -388.83711 -4.5427054e-09 -4.0591133e-09 -4.8881098e-09 -4.6808931e-09 -388.83711 0 Loop time of 1.08703 on 1 procs for 804 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 = -388.828421844 -388.83710604 -388.83710604 Force two-norm initial, final = 0.824376 1.47213e-11 Force max component initial, final = 0.787796 5.89519e-12 Final line search alpha, max atom move = 1 5.89519e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78741 | 0.78741 | 0.78741 | 0.0 | 72.44 Neigh | 0.15982 | 0.15982 | 0.15982 | 0.0 | 14.70 Comm | 0.043651 | 0.043651 | 0.043651 | 0.0 | 4.02 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.07 Other | | 0.09517 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 222 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724116 -388.93351 -388.93351 -241.66566 -19.19523 -25.657787 -680.14397 -388.93351 0 724200 -388.94128 -388.94128 -5.6796935 14.090361 -24.281119 -6.8483224 -388.94128 0 724300 -388.9413 -388.9413 -0.63878581 -0.58150547 -0.71917252 -0.61567944 -388.9413 0 724400 -388.9413 -388.9413 -0.32550783 -0.31190622 -0.37285203 -0.29176524 -388.9413 0 724500 -388.9413 -388.9413 -2.0750197 -1.5684417 -2.8969469 -1.7596704 -388.9413 0 724600 -388.94131 -388.94131 -0.0016047293 -0.0019394821 -0.0073853884 0.0045106827 -388.94131 0 724700 -388.94131 -388.94131 0.00066056585 0.00071973749 0.00022409981 0.0010378602 -388.94131 0 724800 -388.94131 -388.94131 -1.4373593e-07 -1.5407261e-07 1.6836909e-07 -4.4550428e-07 -388.94131 0 724900 -388.94131 -388.94131 1.5195031e-08 2.522794e-08 -1.5304281e-08 3.5661433e-08 -388.94131 0 725000 -388.94131 -388.94131 9.520186e-09 -6.4054564e-09 3.2549321e-08 2.416693e-09 -388.94131 0 725006 -388.94131 -388.94131 -2.0551971e-09 -1.6120253e-09 -7.7921582e-11 -4.4756443e-09 -388.94131 0 Loop time of 0.853178 on 1 procs for 890 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 = -388.933510479 -388.941305214 -388.941305214 Force two-norm initial, final = 0.854917 7.03853e-12 Force max component initial, final = 0.820319 5.39976e-12 Final line search alpha, max atom move = 1 5.39976e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71416 | 0.71416 | 0.71416 | 0.0 | 83.71 Neigh | 0.046002 | 0.046002 | 0.046002 | 0.0 | 5.39 Comm | 0.025398 | 0.025398 | 0.025398 | 0.0 | 2.98 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.10 Other | | 0.06654 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 110 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 : 725006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725006 -389.04787 -389.04787 -235.69741 -11.910147 -24.908731 -670.27335 -389.04787 0 725100 -389.05507 -389.05507 -19.517076 -19.889704 -17.676295 -20.985229 -389.05507 0 725200 -389.05519 -389.05519 0.91428301 1.5330236 3.0273174 -1.817492 -389.05519 0 725300 -389.0552 -389.0552 4.0516961 2.4226634 4.983562 4.748863 -389.0552 0 725400 -389.0552 -389.0552 -3.0784879 -2.3266509 -3.3654324 -3.5433805 -389.0552 0 725500 -389.0552 -389.0552 -0.11379219 -0.16815465 -0.20822828 0.035006349 -389.0552 0 725600 -389.0552 -389.0552 -4.7511281e-05 5.8668388e-05 -0.00045781171 0.00025660948 -389.0552 0 725700 -389.0552 -389.0552 -3.189476e-06 -6.4961949e-06 -2.4835451e-05 2.1763218e-05 -389.0552 0 725800 -389.0552 -389.0552 -2.4352471e-07 -1.6344716e-07 -2.8574923e-07 -2.8137773e-07 -389.0552 0 725897 -389.0552 -389.0552 4.3442056e-09 9.0203915e-09 -7.5911167e-10 4.7713369e-09 -389.0552 0 Loop time of 1.66936 on 1 procs for 891 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 = -389.047870298 -389.0552006 -389.0552006 Force two-norm initial, final = 0.847246 1.35353e-11 Force max component initial, final = 0.807939 1.0865e-11 Final line search alpha, max atom move = 1 1.0865e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 73.82 Neigh | 0.14139 | 0.14139 | 0.14139 | 0.0 | 8.47 Comm | 0.08194 | 0.08194 | 0.08194 | 0.0 | 4.91 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.2124 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 181 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 : 725897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725897 -389.16518 -389.16518 -225.32139 -9.7768748 -31.139663 -635.04762 -389.16518 0 725900 -389.1667 -389.1667 731.08509 454.4302 516.01723 1222.8078 -389.1667 0 726000 -389.17168 -389.17168 -27.227082 -37.458293 -51.373675 7.1507207 -389.17168 0 726100 -389.17171 -389.17171 -0.099403781 -1.4915139 1.318068 -0.12476543 -389.17171 0 726200 -389.17171 -389.17171 0.55418952 0.17753537 0.89539159 0.58964158 -389.17171 0 726300 -389.17171 -389.17171 0.076233316 0.070235814 0.063850635 0.0946135 -389.17171 0 726400 -389.17171 -389.17171 -0.0025262196 -0.001541036 0.00017995199 -0.0062175748 -389.17171 0 726500 -389.17171 -389.17171 -1.0681802e-05 6.7510573e-06 -1.6281709e-05 -2.2514755e-05 -389.17171 0 726600 -389.17171 -389.17171 7.3567464e-08 -2.5850948e-08 3.3337106e-07 -8.6817717e-08 -389.17171 0 726690 -389.17171 -389.17171 3.2570685e-09 2.3493716e-08 -3.8429892e-10 -1.3338211e-08 -389.17171 0 Loop time of 0.849718 on 1 procs for 793 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 = -389.165175229 -389.171710663 -389.171710663 Force two-norm initial, final = 0.80792 3.52251e-11 Force max component initial, final = 0.765123 2.82874e-11 Final line search alpha, max atom move = 1 2.82874e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68901 | 0.68901 | 0.68901 | 0.0 | 81.09 Neigh | 0.054611 | 0.054611 | 0.054611 | 0.0 | 6.43 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.77 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.08148 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 117 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 : 726690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726690 -389.27623 -389.27623 -224.11403 -48.418733 -35.920376 -588.00297 -389.27623 0 726700 -389.28095 -389.28095 -30.861247 -35.979072 -27.130707 -29.473962 -389.28095 0 726800 -389.28191 -389.28191 -1.410441 -5.3786019 -4.9521443 6.0994231 -389.28191 0 726900 -389.28194 -389.28194 -0.64751817 -0.3922543 -0.15819503 -1.3921052 -389.28194 0 727000 -389.28194 -389.28194 0.95324774 0.70637225 1.6925201 0.46085089 -389.28194 0 727080 -389.28194 -389.28194 -0.002557242 -0.0029055931 -0.0024553328 -0.0023108002 -389.28194 0 Loop time of 0.42268 on 1 procs for 390 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 = -389.276228421 -389.281939569 -389.281939569 Force two-norm initial, final = 0.752885 7.83143e-06 Force max component initial, final = 0.708186 3.49747e-06 Final line search alpha, max atom move = 1 3.49747e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28283 | 0.28283 | 0.28283 | 0.0 | 66.91 Neigh | 0.087901 | 0.087901 | 0.087901 | 0.0 | 20.80 Comm | 0.016165 | 0.016165 | 0.016165 | 0.0 | 3.82 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.10 Other | | 0.03526 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 206 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727080 -389.37488 -389.37488 -244.46727 -132.80714 -39.899349 -560.69533 -389.37488 0 727100 -389.37953 -389.37953 -2.8971516 13.486691 -23.479993 1.3018478 -389.37953 0 727200 -389.38005 -389.38005 11.023746 12.15948 0.34788704 20.563872 -389.38005 0 727300 -389.38008 -389.38008 -4.0590055 -5.676068 -7.4428644 0.94191572 -389.38008 0 727400 -389.38008 -389.38008 -2.9895205 -2.4375896 -2.5731088 -3.9578631 -389.38008 0 727500 -389.38008 -389.38008 0.025453175 -0.062593961 0.019266833 0.11968665 -389.38008 0 727600 -389.38008 -389.38008 -2.7097954e-05 -0.00031723431 0.0015395544 -0.001303614 -389.38008 0 727700 -389.38008 -389.38008 -8.2532868e-07 5.0280226e-05 7.3792062e-06 -6.0135419e-05 -389.38008 0 727800 -389.38008 -389.38008 1.7270684e-06 2.4605631e-06 2.0638944e-06 6.5674751e-07 -389.38008 0 727900 -389.38008 -389.38008 7.4212356e-11 -3.1804041e-09 1.5853867e-09 1.8176545e-09 -389.38008 0 727981 -389.38008 -389.38008 -2.6769022e-09 -6.4324037e-10 4.5540507e-10 -7.8428713e-09 -389.38008 0 Loop time of 1.24679 on 1 procs for 901 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 = -389.37488058 -389.380081991 -389.380081991 Force two-norm initial, final = 0.73281 1.03334e-11 Force max component initial, final = 0.675076 9.44487e-12 Final line search alpha, max atom move = 1 9.44487e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90519 | 0.90519 | 0.90519 | 0.0 | 72.60 Neigh | 0.17359 | 0.17359 | 0.17359 | 0.0 | 13.92 Comm | 0.036768 | 0.036768 | 0.036768 | 0.0 | 2.95 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.08 Other | | 0.1301 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 225 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 : 727981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727981 -389.45728 -389.45728 -214.12612 -164.04653 -12.749295 -465.58255 -389.45728 0 728000 -389.46066 -389.46066 -1.5422987 14.684379 -11.824099 -7.4871754 -389.46066 0 728100 -389.46094 -389.46094 -0.37340523 0.084583028 -0.4078207 -0.79697801 -389.46094 0 728200 -389.46095 -389.46095 0.015350836 0.022993067 0.016759152 0.0063002904 -389.46095 0 728300 -389.46095 -389.46095 5.6768122e-05 0.00025285902 0.00056398611 -0.00064654076 -389.46095 0 728400 -389.46095 -389.46095 1.3667703e-08 -5.2495484e-07 9.9657937e-07 -4.3062142e-07 -389.46095 0 728500 -389.46095 -389.46095 3.5209872e-09 1.0632388e-08 -7.1102227e-08 7.1032801e-08 -389.46095 0 728503 -389.46095 -389.46095 -1.5092087e-09 -4.8795719e-08 -2.4429066e-10 4.4512384e-08 -389.46095 0 Loop time of 0.869931 on 1 procs for 522 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 = -389.457278211 -389.46094585 -389.46094585 Force two-norm initial, final = 0.62595 8.25786e-11 Force max component initial, final = 0.560365 5.87101e-11 Final line search alpha, max atom move = 1 5.87101e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65764 | 0.65764 | 0.65764 | 0.0 | 75.60 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 2.77 Comm | 0.043841 | 0.043841 | 0.043841 | 0.0 | 5.04 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.07 Other | | 0.1437 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 55 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 : 728503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728503 -389.51689 -389.51689 -139.24604 -167.69177 35.515415 -285.56176 -389.51689 0 728600 -389.51857 -389.51857 2.0808403 1.8841869 2.1862882 2.1720459 -389.51857 0 728700 -389.51857 -389.51857 -0.014429045 -0.090615464 -0.07402808 0.12135641 -389.51857 0 728800 -389.51857 -389.51857 0.46899231 0.56386882 0.47681667 0.36629144 -389.51857 0 728900 -389.51857 -389.51857 0.00099755395 -0.0070086231 -0.052713795 0.06271508 -389.51857 0 729000 -389.51857 -389.51857 -3.4070595e-06 -3.3683295e-05 9.8466718e-07 2.2477449e-05 -389.51857 0 729027 -389.51857 -389.51857 6.5368306e-07 5.028261e-07 2.6603608e-06 -1.2021377e-06 -389.51857 0 Loop time of 0.605123 on 1 procs for 524 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 = -389.516885096 -389.518569438 -389.518569438 Force two-norm initial, final = 0.42336 3.30225e-08 Force max component initial, final = 0.343597 6.12775e-09 Final line search alpha, max atom move = 1 6.12775e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44939 | 0.44939 | 0.44939 | 0.0 | 74.26 Neigh | 0.06822 | 0.06822 | 0.06822 | 0.0 | 11.27 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 2.46 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.0719 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 43 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 : 729027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729027 -389.55053 -389.55053 -48.739449 -129.84499 71.100833 -87.474192 -389.55053 0 729100 -389.55087 -389.55087 0.25166895 0.03767781 -0.69340144 1.4107305 -389.55087 0 729200 -389.55087 -389.55087 0.78708351 1.0844577 1.4096951 -0.13290221 -389.55087 0 729300 -389.55087 -389.55087 0.75085395 0.95431999 0.54415348 0.75408839 -389.55087 0 729400 -389.55087 -389.55087 -0.08420801 -0.078807144 -0.08263813 -0.091178755 -389.55087 0 729500 -389.55087 -389.55087 0.00095590622 0.001498744 0.0020198212 -0.00065084654 -389.55087 0 729600 -389.55087 -389.55087 -2.2013456e-06 -2.3585617e-06 -4.8238836e-07 -3.7630868e-06 -389.55087 0 729700 -389.55087 -389.55087 -8.6606744e-10 1.6483207e-09 -3.2869672e-09 -9.5955583e-10 -389.55087 0 729778 -389.55087 -389.55087 7.5756995e-09 1.5212993e-08 8.8435167e-09 -1.3294117e-09 -389.55087 0 Loop time of 1.00107 on 1 procs for 751 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 = -389.550532476 -389.550874887 -389.550874887 Force two-norm initial, final = 0.216466 2.24045e-11 Force max component initial, final = 0.156205 1.83028e-11 Final line search alpha, max atom move = 1 1.83028e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83264 | 0.83264 | 0.83264 | 0.0 | 83.17 Neigh | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.19 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 1.83 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.08 Other | | 0.1472 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 729778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729778 -389.56019 -389.56019 39.204341 -60.68106 95.063207 83.230877 -389.56019 0 729800 -389.56023 -389.56023 -0.35464318 -0.10509247 -0.086097248 -0.87273981 -389.56023 0 729900 -389.56024 -389.56024 0.20757782 -0.11878368 0.31874559 0.42277156 -389.56024 0 730000 -389.56024 -389.56024 -0.10618468 -0.2034422 0.079312502 -0.19442433 -389.56024 0 730100 -389.56024 -389.56024 -0.22114416 -0.16709085 -0.31833986 -0.17800177 -389.56024 0 730195 -389.56024 -389.56024 -3.9306288e-06 -0.004865996 0.025464392 -0.020610188 -389.56024 0 Loop time of 0.613763 on 1 procs for 417 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 = -389.560186928 -389.560235418 -389.560235418 Force two-norm initial, final = 0.168961 4.00103e-05 Force max component initial, final = 0.114354 3.06297e-05 Final line search alpha, max atom move = 1 3.06297e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51592 | 0.51592 | 0.51592 | 0.0 | 84.06 Neigh | 0.009114 | 0.009114 | 0.009114 | 0.0 | 1.48 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 4.33 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.08 Other | | 0.06159 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 730195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730195 -389.5485 -389.5485 92.401368 -11.536562 110.15389 178.58678 -389.5485 0 730200 -389.54874 -389.54874 -24.690399 -24.140468 -6.2483389 -43.682391 -389.54874 0 730300 -389.54885 -389.54885 0.42178158 0.53356006 0.29622711 0.43555756 -389.54885 0 730400 -389.54885 -389.54885 0.13965137 0.088099368 0.14158239 0.18927234 -389.54885 0 730500 -389.54885 -389.54885 0.011532548 0.0082316369 0.013249 0.013117007 -389.54885 0 730600 -389.54885 -389.54885 1.7016323e-05 -3.1996211e-05 -2.2200575e-05 0.00010524575 -389.54885 0 730700 -389.54885 -389.54885 6.0506804e-09 -1.2636537e-07 1.0636426e-07 3.8153149e-08 -389.54885 0 730800 -389.54885 -389.54885 -1.303322e-10 -1.0391954e-08 5.2488812e-09 4.7520764e-09 -389.54885 0 730900 -389.54885 -389.54885 -9.5804771e-09 -3.5606346e-08 4.3800287e-09 2.4848859e-09 -389.54885 0 731000 -389.54885 -389.54885 -4.2781555e-10 -1.4640408e-09 5.7390564e-10 -3.9331152e-10 -389.54885 0 731086 -389.54885 -389.54885 1.1102861e-09 1.8072259e-09 -5.2104981e-10 2.0446821e-09 -389.54885 0 Loop time of 0.91036 on 1 procs for 891 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 = -389.548501511 -389.548851318 -389.548851318 Force two-norm initial, final = 0.259445 3.42872e-12 Force max component initial, final = 0.214837 2.45962e-12 Final line search alpha, max atom move = 1 2.45962e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76609 | 0.76609 | 0.76609 | 0.0 | 84.15 Neigh | 0.017291 | 0.017291 | 0.017291 | 0.0 | 1.90 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 2.56 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.10 Other | | 0.1026 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731086 -389.51886 -389.51886 103.53709 -0.42737824 105.88105 205.15759 -389.51886 0 731100 -389.51945 -389.51945 9.2234141 12.536112 7.1893783 7.9447526 -389.51945 0 731200 -389.51949 -389.51949 -0.48791628 0.42282307 -1.7087897 -0.17778221 -389.51949 0 731300 -389.5195 -389.5195 -0.52098938 -0.42309745 -0.52120821 -0.61866248 -389.5195 0 731400 -389.5195 -389.5195 0.04424586 0.068537578 0.020186302 0.044013698 -389.5195 0 731500 -389.5195 -389.5195 0.00018032959 -0.0029413748 0.0014922927 0.0019900709 -389.5195 0 731600 -389.5195 -389.5195 -1.7098752e-07 -5.4235881e-07 -1.1405564e-08 4.0801811e-08 -389.5195 0 731700 -389.5195 -389.5195 -1.019924e-08 -7.7695542e-09 -1.0764837e-08 -1.2063328e-08 -389.5195 0 731800 -389.5195 -389.5195 3.2480819e-09 5.7956497e-09 -5.3353017e-11 4.0019491e-09 -389.5195 0 731854 -389.5195 -389.5195 2.3570268e-09 1.5629895e-09 1.5911935e-09 3.9168974e-09 -389.5195 0 Loop time of 1.08471 on 1 procs for 768 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 = -389.518861318 -389.519495949 -389.519495949 Force two-norm initial, final = 0.291551 5.53281e-12 Force max component initial, final = 0.246828 4.71227e-12 Final line search alpha, max atom move = 1 4.71227e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89178 | 0.89178 | 0.89178 | 0.0 | 82.21 Neigh | 0.012851 | 0.012851 | 0.012851 | 0.0 | 1.18 Comm | 0.036534 | 0.036534 | 0.036534 | 0.0 | 3.37 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.08 Other | | 0.1425 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 731854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731854 -389.47677 -389.47677 64.060118 -54.345947 89.514509 157.01179 -389.47677 0 731900 -389.47738 -389.47738 -12.012948 -11.165396 -12.29738 -12.576067 -389.47738 0 732000 -389.47738 -389.47738 -0.087705005 -0.54804792 0.42968824 -0.14475533 -389.47738 0 732100 -389.47738 -389.47738 0.26445237 0.16700711 0.28154607 0.34480393 -389.47738 0 732200 -389.47738 -389.47738 0.016880677 -0.037428477 0.08292945 0.0051410579 -389.47738 0 732300 -389.47738 -389.47738 8.9307505e-07 8.6278409e-05 4.9687607e-05 -0.00013328679 -389.47738 0 732400 -389.47738 -389.47738 5.1188381e-07 4.8498661e-07 5.1099215e-07 5.3967268e-07 -389.47738 0 732486 -389.47738 -389.47738 -6.0793644e-09 -1.0531617e-08 -3.2387622e-09 -4.4677142e-09 -389.47738 0 Loop time of 0.733789 on 1 procs for 632 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 = -389.476773072 -389.477381396 -389.477381396 Force two-norm initial, final = 0.245596 1.66086e-11 Force max component initial, final = 0.188924 1.26745e-11 Final line search alpha, max atom move = 1 1.26745e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61955 | 0.61955 | 0.61955 | 0.0 | 84.43 Neigh | 0.011923 | 0.011923 | 0.011923 | 0.0 | 1.62 Comm | 0.02947 | 0.02947 | 0.02947 | 0.0 | 4.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.10 Other | | 0.07201 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 732486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732486 -389.4282 -389.4282 54.922565 -54.591682 73.401438 145.95794 -389.4282 0 732500 -389.42879 -389.42879 -13.549851 1.4073212 -17.634761 -24.422112 -389.42879 0 732600 -389.42881 -389.42881 -0.069465491 -0.63615974 0.17572733 0.25203593 -389.42881 0 732700 -389.42881 -389.42881 0.42260808 0.93850199 0.6672915 -0.33796925 -389.42881 0 732800 -389.42881 -389.42881 0.97637437 1.2738592 0.90889604 0.74636787 -389.42881 0 732900 -389.42881 -389.42881 -0.0087058232 0.012457278 0.016403132 -0.05497788 -389.42881 0 733000 -389.42881 -389.42881 -0.023812086 -0.027721177 -0.029110059 -0.014605022 -389.42881 0 733100 -389.42881 -389.42881 -0.0022202242 -0.010483027 -0.00064023539 0.0044625897 -389.42881 0 733200 -389.42881 -389.42881 -0.00041397746 -0.0004072208 -0.00042138174 -0.00041332985 -389.42881 0 733300 -389.42881 -389.42881 -1.4629158e-08 -1.7679879e-08 -3.8841946e-08 1.2634353e-08 -389.42881 0 733400 -389.42881 -389.42881 2.1637987e-08 1.0632937e-08 2.3137623e-08 3.11434e-08 -389.42881 0 733500 -389.42881 -389.42881 2.5607689e-09 4.4103001e-09 8.7736556e-09 -5.5016489e-09 -389.42881 0 733568 -389.42881 -389.42881 1.8512675e-09 1.8123493e-09 1.2727837e-10 3.6141748e-09 -389.42881 0 Loop time of 1.74723 on 1 procs for 1082 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 = -389.428204857 -389.428813267 -389.428813267 Force two-norm initial, final = 0.227696 4.89322e-12 Force max component initial, final = 0.175635 4.34876e-12 Final line search alpha, max atom move = 1 4.34876e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5291 | 1.5291 | 1.5291 | 0.0 | 87.51 Neigh | 0.0092585 | 0.0092585 | 0.0092585 | 0.0 | 0.53 Comm | 0.070108 | 0.070108 | 0.070108 | 0.0 | 4.01 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.06 Other | | 0.1374 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733568 -389.38 -389.38 115.02558 56.143788 69.430568 219.50237 -389.38 0 733600 -389.38078 -389.38078 7.2718322 14.69672 -5.5562078 12.674985 -389.38078 0 733700 -389.38081 -389.38081 0.91824803 -0.24073756 1.6069505 1.3885311 -389.38081 0 733800 -389.38081 -389.38081 0.355548 0.45679315 1.1451405 -0.53528968 -389.38081 0 733900 -389.38081 -389.38081 -0.11637253 -0.022134826 -0.39141409 0.064431329 -389.38081 0 734000 -389.38081 -389.38081 -0.041925716 -0.031851328 -0.02931326 -0.064612561 -389.38081 0 734100 -389.38081 -389.38081 -6.4190634e-05 -8.2222865e-05 -1.0866843e-05 -9.9482193e-05 -389.38081 0 734200 -389.38081 -389.38081 -4.0209683e-07 -1.7561432e-06 4.9852775e-07 5.132502e-08 -389.38081 0 734300 -389.38081 -389.38081 2.4239412e-08 2.4098484e-08 2.4312745e-08 2.4307006e-08 -389.38081 0 734400 -389.38081 -389.38081 1.0480074e-08 1.4532881e-08 1.1228724e-08 5.6786157e-09 -389.38081 0 734422 -389.38081 -389.38081 5.7795589e-10 -9.1628836e-09 -2.4219556e-09 1.3318707e-08 -389.38081 0 Loop time of 1.00443 on 1 procs for 854 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 = -389.380004063 -389.380811717 -389.380811717 Force two-norm initial, final = 0.301825 2.01014e-11 Force max component initial, final = 0.264149 1.60272e-11 Final line search alpha, max atom move = 1 1.60272e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83611 | 0.83611 | 0.83611 | 0.0 | 83.24 Neigh | 0.022663 | 0.022663 | 0.022663 | 0.0 | 2.26 Comm | 0.04605 | 0.04605 | 0.04605 | 0.0 | 4.58 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.09 Other | | 0.09847 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 734422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734422 -389.33851 -389.33851 188.25763 185.60747 68.316891 310.84854 -389.33851 0 734500 -389.33946 -389.33946 6.8570236 10.343306 1.9620031 8.265762 -389.33946 0 734600 -389.33947 -389.33947 3.3068871 4.916794 3.2843305 1.719537 -389.33947 0 734700 -389.33947 -389.33947 1.4448397 1.6899193 0.46135613 2.1832438 -389.33947 0 734800 -389.33948 -389.33948 0.024423632 0.17710158 -0.061811897 -0.042018791 -389.33948 0 734900 -389.33948 -389.33948 0.030618214 0.029959275 0.036932609 0.024962759 -389.33948 0 735000 -389.33948 -389.33948 0.014347674 0.019532541 0.013830996 0.009679486 -389.33948 0 735100 -389.33948 -389.33948 0.0052200801 0.0034199432 0.0053037442 0.006936553 -389.33948 0 735200 -389.33948 -389.33948 -6.6598832e-08 4.9714979e-05 -1.5958312e-05 -3.3956463e-05 -389.33948 0 735300 -389.33948 -389.33948 -1.1302968e-07 -3.7199081e-08 -1.789642e-07 -1.2292575e-07 -389.33948 0 735400 -389.33948 -389.33948 2.18478e-09 5.7794536e-09 8.5821631e-10 -8.3329925e-11 -389.33948 0 735438 -389.33948 -389.33948 -1.0129311e-09 -1.991771e-09 1.7730097e-09 -2.820032e-09 -389.33948 0 Loop time of 1.07295 on 1 procs for 1016 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 = -389.338512813 -389.339476793 -389.339476793 Force two-norm initial, final = 0.45296 5.71605e-12 Force max component initial, final = 0.37413 3.39412e-12 Final line search alpha, max atom move = 1 3.39412e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86301 | 0.86301 | 0.86301 | 0.0 | 80.43 Neigh | 0.05933 | 0.05933 | 0.05933 | 0.0 | 5.53 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 2.45 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.013225 | 0.013225 | 0.013225 | 0.0 | 1.23 Other | | 0.1108 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 735438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735438 -389.3055 -389.3055 244.16779 277.84061 63.494294 391.16847 -389.3055 0 735500 -389.3066 -389.3066 -1.322156 -1.6704651 3.8214914 -6.1174943 -389.3066 0 735600 -389.30663 -389.30663 0.23477281 0.39120804 -0.31222893 0.62533931 -389.30663 0 735700 -389.30663 -389.30663 0.0033577719 0.018387703 -0.005617257 -0.0026971306 -389.30663 0 735800 -389.30663 -389.30663 -4.9305295e-06 -1.573734e-05 6.1857972e-06 -5.2400457e-06 -389.30663 0 735900 -389.30663 -389.30663 -8.0958026e-07 -6.5984183e-07 -8.8126464e-07 -8.8763431e-07 -389.30663 0 735976 -389.30663 -389.30663 -5.2826045e-09 -7.7456846e-10 -5.1291694e-10 -1.4560328e-08 -389.30663 0 Loop time of 0.436221 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305496126 -389.306633711 -389.306633711 Force two-norm initial, final = 0.588942 1.80348e-11 Force max component initial, final = 0.470915 1.75289e-11 Final line search alpha, max atom move = 1 1.75289e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35887 | 0.35887 | 0.35887 | 0.0 | 82.27 Neigh | 0.020687 | 0.020687 | 0.020687 | 0.0 | 4.74 Comm | 0.014056 | 0.014056 | 0.014056 | 0.0 | 3.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.12 Other | | 0.04201 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 735976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735976 -389.28095 -389.28095 239.07996 246.14997 50.023411 421.06651 -389.28095 0 736000 -389.28186 -389.28186 -60.748674 -72.232708 -36.914668 -73.098645 -389.28186 0 736100 -389.28203 -389.28203 -0.95213803 -0.74085284 -1.0617998 -1.0537615 -389.28203 0 736200 -389.28203 -389.28203 0.045769279 0.020512218 0.12723469 -0.010439073 -389.28203 0 736300 -389.28203 -389.28203 0.0094957467 0.036965697 -0.00010781599 -0.0083706409 -389.28203 0 736400 -389.28203 -389.28203 -8.2195794e-06 0.0011068966 -0.0013162524 0.00018469703 -389.28203 0 736437 -389.28203 -389.28203 9.356405e-07 -3.4052658e-07 -8.1482011e-08 3.2289301e-06 -389.28203 0 Loop time of 0.529443 on 1 procs for 461 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 = -389.280954563 -389.282031934 -389.282031934 Force two-norm initial, final = 0.594817 1.18548e-08 Force max component initial, final = 0.507066 3.88821e-09 Final line search alpha, max atom move = 1 3.88821e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39043 | 0.39043 | 0.39043 | 0.0 | 73.74 Neigh | 0.028011 | 0.028011 | 0.028011 | 0.0 | 5.29 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 4.27 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.08785 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 65 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 : 736437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736437 -389.26392 -389.26392 185.05885 119.9275 27.037509 408.21155 -389.26392 0 736500 -389.26477 -389.26477 -1.9273538 -1.58356 -1.0404209 -3.1580804 -389.26477 0 736600 -389.26478 -389.26478 -0.91045424 -1.3582482 -0.43658692 -0.93652758 -389.26478 0 736700 -389.26478 -389.26478 -0.38225582 0.49857665 -0.91191319 -0.73343092 -389.26478 0 736800 -389.26478 -389.26478 -0.08562135 -0.48532603 -0.090736586 0.31919856 -389.26478 0 736900 -389.26478 -389.26478 0.0077039797 0.075873086 -0.10623555 0.053474403 -389.26478 0 737000 -389.26478 -389.26478 0.00034589622 -0.0018957923 0.001448569 0.001484912 -389.26478 0 737100 -389.26478 -389.26478 2.6311714e-06 3.520659e-06 -7.0233998e-07 5.0751953e-06 -389.26478 0 737141 -389.26478 -389.26478 2.9532513e-09 7.6674524e-08 2.9308021e-07 -3.6089498e-07 -389.26478 0 Loop time of 0.701006 on 1 procs for 704 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 = -389.263915729 -389.264782015 -389.264782015 Force two-norm initial, final = 0.516293 6.68684e-10 Force max component initial, final = 0.491733 4.3466e-10 Final line search alpha, max atom move = 1 4.3466e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57683 | 0.57683 | 0.57683 | 0.0 | 82.29 Neigh | 0.021122 | 0.021122 | 0.021122 | 0.0 | 3.01 Comm | 0.018867 | 0.018867 | 0.018867 | 0.0 | 2.69 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.0834 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 737141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737141 -389.25332 -389.25332 116.20815 -27.579766 5.391178 370.81304 -389.25332 0 737200 -389.25398 -389.25398 -0.44122359 0.61011774 0.60466 -2.5384485 -389.25398 0 737300 -389.254 -389.254 -0.030065399 -0.038360755 0.0045339722 -0.056369414 -389.254 0 737400 -389.254 -389.254 -0.00042636836 -0.0005518767 -0.00065233336 -7.4895027e-05 -389.254 0 737500 -389.254 -389.254 -0.0001361082 -0.00015869373 -0.0001435109 -0.00010611997 -389.254 0 737600 -389.254 -389.254 9.9385388e-09 -1.5611476e-09 1.8214797e-09 2.9555284e-08 -389.254 0 737700 -389.254 -389.254 -1.8738142e-09 -2.9243023e-09 -4.6914762e-09 1.9943358e-09 -389.254 0 737774 -389.254 -389.254 1.5200177e-10 -1.1890721e-09 -3.2935564e-10 1.974433e-09 -389.254 0 Loop time of 0.647059 on 1 procs for 633 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 = -389.253319338 -389.25399914 -389.25399914 Force two-norm initial, final = 0.449974 3.19941e-12 Force max component initial, final = 0.446788 2.37827e-12 Final line search alpha, max atom move = 1 2.37827e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52735 | 0.52735 | 0.52735 | 0.0 | 81.50 Neigh | 0.023053 | 0.023053 | 0.023053 | 0.0 | 3.56 Comm | 0.029202 | 0.029202 | 0.029202 | 0.0 | 4.51 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.06672 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737774 -389.24932 -389.24932 63.865612 -125.53649 -7.2583303 324.39165 -389.24932 0 737800 -389.24979 -389.24979 -23.227088 -31.451531 -2.7111649 -35.518569 -389.24979 0 737900 -389.24988 -389.24988 0.4558632 -2.5215792 2.0446807 1.8444881 -389.24988 0 738000 -389.24988 -389.24988 -1.3876212 -0.44226733 -3.5849749 -0.13562147 -389.24988 0 738100 -389.24988 -389.24988 -1.5459992 -1.2686423 -1.8407413 -1.5286139 -389.24988 0 738200 -389.24988 -389.24988 0.015026359 0.014957265 0.0093283979 0.020793414 -389.24988 0 738300 -389.24988 -389.24988 -0.00020612171 -0.0027770164 0.0063277787 -0.0041691275 -389.24988 0 738400 -389.24988 -389.24988 1.1010261e-05 -1.0761223e-05 -1.4503167e-05 5.8295172e-05 -389.24988 0 738500 -389.24988 -389.24988 6.1998617e-07 5.4980301e-07 6.8910836e-07 6.2104715e-07 -389.24988 0 738584 -389.24988 -389.24988 -3.1731559e-09 -7.4206978e-09 -1.4407105e-09 -6.5805945e-10 -389.24988 0 Loop time of 1.03823 on 1 procs for 810 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 = -389.249324605 -389.249880163 -389.249880163 Force two-norm initial, final = 0.421095 9.64119e-11 Force max component initial, final = 0.390915 2.2788e-11 Final line search alpha, max atom move = 1 2.2788e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8602 | 0.8602 | 0.8602 | 0.0 | 82.85 Neigh | 0.041145 | 0.041145 | 0.041145 | 0.0 | 3.96 Comm | 0.03517 | 0.03517 | 0.03517 | 0.0 | 3.39 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.08 Other | | 0.1008 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 738584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738584 -389.25283 -389.25283 39.305479 -135.71393 -6.1132729 259.74364 -389.25283 0 738600 -389.25316 -389.25316 25.404858 28.125417 19.932927 28.15623 -389.25316 0 738700 -389.25323 -389.25323 -0.39671674 -3.3560459 -1.2122907 3.3781864 -389.25323 0 738800 -389.25323 -389.25323 0.076833431 0.13218288 0.31104853 -0.21273112 -389.25323 0 738900 -389.25323 -389.25323 0.013709128 0.03067502 0.083668552 -0.073216187 -389.25323 0 739000 -389.25323 -389.25323 7.1380419e-06 -0.0013697346 -0.00011967704 0.0015108258 -389.25323 0 739100 -389.25323 -389.25323 -1.3488048e-06 -2.5644238e-06 -1.6068662e-06 1.2487552e-07 -389.25323 0 739200 -389.25323 -389.25323 -6.5441916e-08 -4.6205629e-08 -7.0865932e-08 -7.9254187e-08 -389.25323 0 739300 -389.25323 -389.25323 -5.0646155e-09 -7.7708794e-09 -6.9603227e-09 -4.6264435e-10 -389.25323 0 739319 -389.25323 -389.25323 2.6345747e-09 2.955266e-09 1.3740296e-09 3.5744285e-09 -389.25323 0 Loop time of 0.836569 on 1 procs for 735 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 = -389.252834724 -389.253233785 -389.253233785 Force two-norm initial, final = 0.355646 7.50058e-12 Force max component initial, final = 0.313039 4.30647e-12 Final line search alpha, max atom move = 1 4.30647e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72686 | 0.72686 | 0.72686 | 0.0 | 86.89 Neigh | 0.014062 | 0.014062 | 0.014062 | 0.0 | 1.68 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 2.43 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.09 Other | | 0.07432 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 739319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739319 -389.26349 -389.26349 -3.7674799 -136.69567 -1.3372721 126.7305 -389.26349 0 739400 -389.26377 -389.26377 -0.77558861 -1.1438766 -0.48528401 -0.69760523 -389.26377 0 739500 -389.26377 -389.26377 -0.16464572 -0.32080979 -0.13399738 -0.039129982 -389.26377 0 739600 -389.26377 -389.26377 -0.0026836894 0.0080674451 -0.045106923 0.028988409 -389.26377 0 739700 -389.26377 -389.26377 -0.00013149922 0.00023904072 -0.00052488684 -0.00010865153 -389.26377 0 739800 -389.26377 -389.26377 5.0848271e-07 -1.3840838e-06 1.9039583e-06 1.0055737e-06 -389.26377 0 739900 -389.26377 -389.26377 1.663345e-08 1.5236361e-08 -2.0214002e-08 5.4877989e-08 -389.26377 0 739923 -389.26377 -389.26377 1.5927141e-08 1.361893e-08 1.5002431e-08 1.9160061e-08 -389.26377 0 Loop time of 0.756448 on 1 procs for 604 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 = -389.263487394 -389.263769964 -389.263769964 Force two-norm initial, final = 0.232166 3.63229e-11 Force max component initial, final = 0.164755 2.30879e-11 Final line search alpha, max atom move = 1 2.30879e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67385 | 0.67385 | 0.67385 | 0.0 | 89.08 Neigh | 0.014986 | 0.014986 | 0.014986 | 0.0 | 1.98 Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 2.07 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.05131 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739923 -389.28075 -389.28075 -43.241817 -125.79028 -4.2578866 0.32271893 -389.28075 0 740000 -389.28118 -389.28118 -0.89110365 -1.5797655 -0.39973433 -0.69381109 -389.28118 0 740100 -389.28118 -389.28118 0.075322355 -0.075473509 0.16099817 0.1404424 -389.28118 0 740193 -389.28118 -389.28118 -0.00028146762 -0.00033398621 -6.8049336e-05 -0.0004423673 -389.28118 0 Loop time of 0.231811 on 1 procs for 270 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280749434 -389.281184228 -389.281184228 Force two-norm initial, final = 0.169086 8.16135e-07 Force max component initial, final = 0.151609 5.33107e-07 Final line search alpha, max atom move = 1 5.33107e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19451 | 0.19451 | 0.19451 | 0.0 | 83.91 Neigh | 0.0053904 | 0.0053904 | 0.0053904 | 0.0 | 2.33 Comm | 0.0077624 | 0.0077624 | 0.0077624 | 0.0 | 3.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.13 Other | | 0.02381 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 10 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 : 740193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740193 -389.30215 -389.30215 -62.048898 -111.2072 -8.3276066 -66.611887 -389.30215 0 740200 -389.30252 -389.30252 4.544262 21.018352 -14.766057 7.3804909 -389.30252 0 740300 -389.30262 -389.30262 -0.076429115 -0.1596682 5.4834782 -5.5530973 -389.30262 0 740400 -389.30263 -389.30263 3.998116 3.7036539 3.3308984 4.9597957 -389.30263 0 740500 -389.30263 -389.30263 -0.21324952 -0.8011666 -0.89441127 1.0558293 -389.30263 0 740600 -389.30263 -389.30263 0.0052486793 0.026590424 -0.0034412584 -0.007403128 -389.30263 0 740700 -389.30263 -389.30263 -0.0021075203 0.022063425 -0.0078708004 -0.020515185 -389.30263 0 740800 -389.30263 -389.30263 -0.0017446528 -0.0038887395 -0.0022047708 0.00085955179 -389.30263 0 740900 -389.30263 -389.30263 0.00017827144 0.00017958993 0.00018160043 0.00017362397 -389.30263 0 741000 -389.30263 -389.30263 -1.9824992e-07 -1.1897337e-07 -2.3793863e-07 -2.3783774e-07 -389.30263 0 741100 -389.30263 -389.30263 6.881715e-09 4.6179776e-09 9.5783628e-09 6.4488045e-09 -389.30263 0 741108 -389.30263 -389.30263 4.2150475e-10 -4.252641e-10 4.3035392e-10 1.2594244e-09 -389.30263 0 Loop time of 0.943942 on 1 procs for 915 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 = -389.302154101 -389.302630514 -389.302630514 Force two-norm initial, final = 0.171776 4.01026e-12 Force max component initial, final = 0.134021 1.51774e-12 Final line search alpha, max atom move = 1 1.51774e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78947 | 0.78947 | 0.78947 | 0.0 | 83.64 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 1.99 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 2.41 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.1118 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 48 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 : 741108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741108 -389.32228 -389.32228 -68.520186 -99.768949 -11.972825 -93.818783 -389.32228 0 741200 -389.32266 -389.32266 -1.3993769 -2.6619235 -2.7303175 1.1941104 -389.32266 0 741300 -389.32267 -389.32267 -2.3946318 -2.0352921 -2.8208909 -2.3277123 -389.32267 0 741400 -389.32267 -389.32267 -1.6158587 -1.7969005 -1.4527094 -1.5979661 -389.32267 0 741500 -389.32267 -389.32267 0.033478553 0.13247352 0.42158002 -0.45361788 -389.32267 0 741600 -389.32267 -389.32267 -0.0055506634 -0.0066577315 -0.00405691 -0.0059373488 -389.32267 0 741663 -389.32267 -389.32267 3.0399019e-05 -0.00028697168 0.00027269188 0.00010547686 -389.32267 0 Loop time of 0.511084 on 1 procs for 555 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 = -389.322280374 -389.322667902 -389.322667902 Force two-norm initial, final = 0.175332 4.95877e-07 Force max component initial, final = 0.120219 3.4577e-07 Final line search alpha, max atom move = 1 3.4577e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42983 | 0.42983 | 0.42983 | 0.0 | 84.10 Neigh | 0.0044668 | 0.0044668 | 0.0044668 | 0.0 | 0.87 Comm | 0.013325 | 0.013325 | 0.013325 | 0.0 | 2.61 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.06287 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 741663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741663 -389.33651 -389.33651 -34.875035 -14.900197 -24.04004 -65.684868 -389.33651 0 741700 -389.33662 -389.33662 0.42951038 -0.60572256 -0.19370525 2.087959 -389.33662 0 741800 -389.33663 -389.33663 -0.10859822 -0.11527324 0.2172556 -0.42777702 -389.33663 0 741900 -389.33663 -389.33663 0.98080411 1.2714655 0.62422128 1.0467255 -389.33663 0 742000 -389.33663 -389.33663 -0.036865402 0.41011298 -0.40189194 -0.11881724 -389.33663 0 742100 -389.33663 -389.33663 0.0067445405 0.0071401496 0.0061035969 0.0069898749 -389.33663 0 742200 -389.33663 -389.33663 2.6218509e-05 2.6615561e-05 2.3764692e-05 2.8275274e-05 -389.33663 0 742300 -389.33663 -389.33663 5.6685145e-07 1.6978223e-06 -2.3169084e-06 2.3196405e-06 -389.33663 0 742400 -389.33663 -389.33663 1.1195702e-07 9.7599905e-08 1.3628402e-07 1.0198713e-07 -389.33663 0 742500 -389.33663 -389.33663 6.1257317e-09 6.2212959e-09 1.2051154e-08 1.0474528e-10 -389.33663 0 742508 -389.33663 -389.33663 2.5689951e-09 5.3145777e-09 -5.4076131e-11 2.4464836e-09 -389.33663 0 Loop time of 0.953989 on 1 procs for 845 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 = -389.336506167 -389.336633106 -389.336633106 Force two-norm initial, final = 0.0913541 9.02287e-12 Force max component initial, final = 0.0791367 6.40224e-12 Final line search alpha, max atom move = 1 6.40224e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74352 | 0.74352 | 0.74352 | 0.0 | 77.94 Neigh | 0.016033 | 0.016033 | 0.016033 | 0.0 | 1.68 Comm | 0.048651 | 0.048651 | 0.048651 | 0.0 | 5.10 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.08 Other | | 0.1448 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 742508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742508 -389.34103 -389.34103 7.8399579 69.745389 -30.26285 -15.962665 -389.34103 0 742600 -389.34104 -389.34104 0.23951639 0.1183978 0.12241706 0.47773432 -389.34104 0 742700 -389.34104 -389.34104 0.15914923 0.016187746 0.42098498 0.040274953 -389.34104 0 742800 -389.34104 -389.34104 0.31820483 0.43088832 0.26989443 0.25383173 -389.34104 0 742900 -389.34104 -389.34104 0.0023945593 -0.021232 0.042631102 -0.014215424 -389.34104 0 743000 -389.34104 -389.34104 0.00065512842 -0.00059571292 0.0027156278 -0.00015452961 -389.34104 0 743100 -389.34104 -389.34104 0.00010489536 0.00010253958 0.00011539386 9.6752623e-05 -389.34104 0 743200 -389.34104 -389.34104 7.9304913e-07 1.8455902e-06 -2.4146277e-06 2.9481848e-06 -389.34104 0 743300 -389.34104 -389.34104 -1.1522985e-07 -1.0948401e-07 -1.090921e-07 -1.2711346e-07 -389.34104 0 743400 -389.34104 -389.34104 -7.9129774e-09 -6.0366382e-09 -8.3695928e-09 -9.3327012e-09 -389.34104 0 743474 -389.34104 -389.34104 1.2612467e-09 1.1599996e-09 1.2782225e-09 1.3455179e-09 -389.34104 0 Loop time of 1.62486 on 1 procs for 966 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 = -389.341029765 -389.341037348 -389.341037348 Force two-norm initial, final = 0.0936346 3.23654e-12 Force max component initial, final = 0.0840215 1.62101e-12 Final line search alpha, max atom move = 1 1.62101e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4215 | 1.4215 | 1.4215 | 0.0 | 87.48 Neigh | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.07 Comm | 0.075413 | 0.075413 | 0.075413 | 0.0 | 4.64 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.07 Other | | 0.1256 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 743474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743474 -389.333 -389.333 45.333104 131.18444 -28.658333 33.473209 -389.333 0 743500 -389.33314 -389.33314 -0.46162428 10.190951 -8.7932175 -2.7826066 -389.33314 0 743600 -389.33314 -389.33314 1.1535855 1.000362 0.90093995 1.5594546 -389.33314 0 743700 -389.33315 -389.33315 -1.1036537 -1.4723909 -0.566664 -1.2719063 -389.33315 0 743800 -389.33315 -389.33315 -0.18536809 -0.15842327 -0.25526762 -0.14241337 -389.33315 0 743900 -389.33315 -389.33315 0.0087697874 0.0071883814 0.0087740618 0.010346919 -389.33315 0 744000 -389.33315 -389.33315 0.0018220057 0.0021338287 0.001761863 0.0015703254 -389.33315 0 744100 -389.33315 -389.33315 2.2057436e-05 2.1267184e-05 2.4414892e-05 2.0490232e-05 -389.33315 0 744200 -389.33315 -389.33315 -2.1297019e-07 -2.7141423e-07 4.2403407e-07 -7.915304e-07 -389.33315 0 744300 -389.33315 -389.33315 1.4250911e-09 1.0608025e-09 2.5719045e-09 6.4256613e-10 -389.33315 0 744388 -389.33315 -389.33315 -2.9952842e-10 -7.0023527e-10 -1.8334977e-10 -1.5000239e-11 -389.33315 0 Loop time of 0.932245 on 1 procs for 914 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 = -389.333004001 -389.333145756 -389.333145756 Force two-norm initial, final = 0.170784 1.39393e-12 Force max component initial, final = 0.158037 8.43525e-13 Final line search alpha, max atom move = 1 8.43525e-13 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80679 | 0.80679 | 0.80679 | 0.0 | 86.54 Neigh | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.11 Comm | 0.025097 | 0.025097 | 0.025097 | 0.0 | 2.69 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.11 Other | | 0.09808 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 744388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744388 -389.3101 -389.3101 73.02498 162.16829 -10.99863 67.905279 -389.3101 0 744400 -389.31056 -389.31056 0.83944788 -6.9741929 10.312498 -0.8199612 -389.31056 0 744500 -389.31061 -389.31061 -0.31195983 -0.80331503 -0.34506269 0.21249822 -389.31061 0 744600 -389.31061 -389.31061 -0.033118606 -0.040729817 -0.03960004 -0.019025961 -389.31061 0 744700 -389.31061 -389.31061 -0.0001117521 -0.00013799078 -3.8150786e-05 -0.00015911472 -389.31061 0 744800 -389.31061 -389.31061 1.9867537e-06 -5.7096722e-07 -5.7215533e-06 1.2252782e-05 -389.31061 0 744893 -389.31061 -389.31061 -3.1911075e-08 -3.2398388e-08 -3.846812e-08 -2.4866718e-08 -389.31061 0 Loop time of 0.539318 on 1 procs for 505 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 = -389.310104188 -389.310610979 -389.310610979 Force two-norm initial, final = 0.224509 6.83437e-11 Force max component initial, final = 0.195381 4.63568e-11 Final line search alpha, max atom move = 1 4.63568e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43972 | 0.43972 | 0.43972 | 0.0 | 81.53 Neigh | 0.0077629 | 0.0077629 | 0.0077629 | 0.0 | 1.44 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 2.70 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.11 Other | | 0.07659 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 744893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744893 -389.27039 -389.27039 98.327122 157.95145 16.021207 121.0087 -389.27039 0 744900 -389.27141 -389.27141 -1.6190527 -50.305866 21.370708 24.078 -389.27141 0 745000 -389.27164 -389.27164 0.027645698 -0.1084222 0.064745185 0.12661411 -389.27164 0 745100 -389.27164 -389.27164 0.13421618 0.11555231 0.14020613 0.14689011 -389.27164 0 745200 -389.27164 -389.27164 7.9021142e-05 0.0019671923 -0.002345691 0.00061556212 -389.27164 0 745300 -389.27164 -389.27164 -3.4612443e-07 -3.8544234e-07 -4.9764717e-07 -1.5528377e-07 -389.27164 0 745400 -389.27164 -389.27164 -2.6784449e-10 3.9454227e-09 -1.2044546e-09 -3.5445016e-09 -389.27164 0 745469 -389.27164 -389.27164 -1.2593377e-10 -1.2987379e-10 -5.9045868e-10 3.4253115e-10 -389.27164 0 Loop time of 0.565114 on 1 procs for 576 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 = -389.270391696 -389.271642904 -389.271642904 Force two-norm initial, final = 0.270068 1.14342e-12 Force max component initial, final = 0.190329 7.11629e-13 Final line search alpha, max atom move = 1 7.11629e-13 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47133 | 0.47133 | 0.47133 | 0.0 | 83.40 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 3.82 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.05 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.11 Other | | 0.05416 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 745469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745469 -389.21309 -389.21309 98.377619 111.91384 33.741119 149.47789 -389.21309 0 745500 -389.21509 -389.21509 -2.8286102 17.352488 -14.012157 -11.826161 -389.21509 0 745600 -389.21511 -389.21511 -0.98504621 -0.95038427 -0.891008 -1.1137464 -389.21511 0 745700 -389.21512 -389.21512 -0.77252327 -0.79644568 -0.85749637 -0.66362775 -389.21512 0 745800 -389.21512 -389.21512 -0.10564212 -0.11417938 -0.26273175 0.059984769 -389.21512 0 745900 -389.21512 -389.21512 0.035757622 0.032328803 0.036523968 0.038420095 -389.21512 0 746000 -389.21512 -389.21512 0.00015849669 0.00048311211 0.00098637032 -0.00099399236 -389.21512 0 746100 -389.21512 -389.21512 1.2820971e-05 1.2352351e-05 3.7094395e-07 2.5739617e-05 -389.21512 0 746177 -389.21512 -389.21512 -1.1861046e-06 5.1309381e-07 -2.6322327e-06 -1.439175e-06 -389.21512 0 Loop time of 0.881409 on 1 procs for 708 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 = -389.213088747 -389.21511539 -389.21511539 Force two-norm initial, final = 0.282085 3.81724e-09 Force max component initial, final = 0.180151 3.1727e-09 Final line search alpha, max atom move = 1 3.1727e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75949 | 0.75949 | 0.75949 | 0.0 | 86.17 Neigh | 0.017613 | 0.017613 | 0.017613 | 0.0 | 2.00 Comm | 0.036863 | 0.036863 | 0.036863 | 0.0 | 4.18 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.04 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.09 Other | | 0.06622 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 746177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746177 -389.13849 -389.13849 74.053099 19.388468 34.115877 168.65495 -389.13849 0 746200 -389.14107 -389.14107 -13.935526 -21.052826 -44.382648 23.628896 -389.14107 0 746300 -389.14113 -389.14113 0.059478042 0.11536187 0.059263167 0.0038090903 -389.14113 0 746400 -389.14113 -389.14113 0.39224259 0.62564674 0.20366209 0.34741895 -389.14113 0 746500 -389.14113 -389.14113 0.0029878425 0.0060839504 0.0014107062 0.0014688708 -389.14113 0 746600 -389.14113 -389.14113 0.0011906721 0.0024951307 -0.0034662234 0.0045431089 -389.14113 0 746700 -389.14113 -389.14113 -3.9638172e-09 -6.1618183e-09 3.2749272e-08 -3.8478905e-08 -389.14113 0 746787 -389.14113 -389.14113 3.9387946e-10 -2.4216898e-09 1.3415773e-09 2.2617508e-09 -389.14113 0 Loop time of 0.816064 on 1 procs for 610 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 = -389.138488284 -389.141129096 -389.141129096 Force two-norm initial, final = 0.284502 1.0857e-11 Force max component initial, final = 0.203297 2.91989e-12 Final line search alpha, max atom move = 1 2.91989e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67993 | 0.67993 | 0.67993 | 0.0 | 83.32 Neigh | 0.018344 | 0.018344 | 0.018344 | 0.0 | 2.25 Comm | 0.043978 | 0.043978 | 0.043978 | 0.0 | 5.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.07301 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 47 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 : 746787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746787 -389.04948 -389.04948 66.880623 -55.297807 24.386209 231.55347 -389.04948 0 746800 -389.05273 -389.05273 0.60145746 -0.88413244 1.0921 1.5964049 -389.05273 0 746900 -389.05288 -389.05288 0.65501631 0.44450802 0.94358255 0.57695835 -389.05288 0 747000 -389.05288 -389.05288 -0.060308892 -0.36180348 -0.016666049 0.19754285 -389.05288 0 747100 -389.05288 -389.05288 -0.08719654 -0.1301925 -0.1364005 0.0050033786 -389.05288 0 747200 -389.05288 -389.05288 -0.00020717876 -0.00017693141 -0.00012086645 -0.00032373844 -389.05288 0 747300 -389.05288 -389.05288 -8.3679539e-06 -1.1502183e-05 -1.4489755e-05 8.8807581e-07 -389.05288 0 747400 -389.05288 -389.05288 1.4886844e-08 5.2136521e-08 1.3291334e-08 -2.0767323e-08 -389.05288 0 747426 -389.05288 -389.05288 2.0794127e-08 2.7441414e-08 1.4573963e-08 2.0367005e-08 -389.05288 0 Loop time of 0.855498 on 1 procs for 639 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 = -389.049481479 -389.052881423 -389.052881423 Force two-norm initial, final = 0.360123 6.15766e-11 Force max component initial, final = 0.279154 3.30954e-11 Final line search alpha, max atom move = 1 3.30954e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69102 | 0.69102 | 0.69102 | 0.0 | 80.77 Neigh | 0.057143 | 0.057143 | 0.057143 | 0.0 | 6.68 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 2.20 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.08 Other | | 0.08764 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 747426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747426 -388.95363 -388.95363 99.767885 -53.761852 10.153627 342.91188 -388.95363 0 747500 -388.95789 -388.95789 -16.173794 -12.715056 -19.08635 -16.719975 -388.95789 0 747600 -388.95794 -388.95794 -0.48811606 -0.43689716 -0.55280957 -0.47464145 -388.95794 0 747700 -388.95794 -388.95794 -0.050683104 -0.2214832 0.16042255 -0.090988666 -388.95794 0 747800 -388.95794 -388.95794 0.069070914 0.02746636 0.10762598 0.0721204 -388.95794 0 747900 -388.95794 -388.95794 -0.00063897295 0.0037914045 -0.0059581067 0.00024978334 -388.95794 0 748000 -388.95794 -388.95794 -5.8045533e-05 -4.026171e-05 -8.4161028e-05 -4.971386e-05 -388.95794 0 748100 -388.95794 -388.95794 -8.092517e-07 -7.842363e-07 -8.3521756e-07 -8.0830122e-07 -388.95794 0 748200 -388.95794 -388.95794 1.1526968e-09 3.1017451e-09 1.0165404e-09 -6.6019502e-10 -388.95794 0 748300 -388.95794 -388.95794 1.2420481e-08 1.6080051e-08 6.5826847e-09 1.4598708e-08 -388.95794 0 748327 -388.95794 -388.95794 -4.7897219e-09 3.8500644e-09 -1.1126149e-08 -7.0930811e-09 -388.95794 0 Loop time of 1.36737 on 1 procs for 901 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 = -388.953628194 -388.957941051 -388.957941051 Force two-norm initial, final = 0.478764 1.73925e-11 Force max component initial, final = 0.413473 1.34175e-11 Final line search alpha, max atom move = 1 1.34175e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1256 | 1.1256 | 1.1256 | 0.0 | 82.32 Neigh | 0.045492 | 0.045492 | 0.045492 | 0.0 | 3.33 Comm | 0.05562 | 0.05562 | 0.05562 | 0.0 | 4.07 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.07 Other | | 0.1396 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 748327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748327 -388.85892 -388.85892 122.60774 -41.507171 -10.795755 420.12616 -388.85892 0 748400 -388.86362 -388.86362 28.308709 12.352303 32.300998 40.272825 -388.86362 0 748500 -388.86367 -388.86367 0.32954883 1.3391174 -0.19265074 -0.15782015 -388.86367 0 748600 -388.86367 -388.86367 0.20399006 0.26879127 0.25479969 0.088379228 -388.86367 0 748700 -388.86367 -388.86367 -0.0026731585 -0.0020702254 -0.0016954526 -0.0042537975 -388.86367 0 748800 -388.86367 -388.86367 -9.7495968e-08 8.4468218e-06 9.9768954e-05 -0.00010850826 -388.86367 0 748900 -388.86367 -388.86367 -2.9018143e-07 1.0811915e-07 -4.8698565e-07 -4.9167778e-07 -388.86367 0 748989 -388.86367 -388.86367 -4.3069205e-09 1.2805934e-08 1.5606619e-09 -2.7287358e-08 -388.86367 0 Loop time of 0.515531 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.858924477 -388.863667652 -388.863667652 Force two-norm initial, final = 0.557688 3.65835e-11 Force max component initial, final = 0.506705 3.29055e-11 Final line search alpha, max atom move = 1 3.29055e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42552 | 0.42552 | 0.42552 | 0.0 | 82.54 Neigh | 0.024157 | 0.024157 | 0.024157 | 0.0 | 4.69 Comm | 0.016549 | 0.016549 | 0.016549 | 0.0 | 3.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.04855 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 748989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748989 -388.84834 -388.84834 145.40893 41.093873 102.97644 292.15648 -388.84834 0 749000 -388.84897 -388.84897 -17.694308 -4.2798021 -20.678474 -28.124648 -388.84897 0 749100 -388.84928 -388.84928 -1.0998314 -0.33738274 -8.4636189 5.5015073 -388.84928 0 749200 -388.84929 -388.84929 -1.2027569 -2.9269297 -0.015405509 -0.66593548 -388.84929 0 749300 -388.84929 -388.84929 -0.26326645 -0.36738602 0.32052879 -0.74294211 -388.84929 0 749400 -388.84929 -388.84929 0.00020655916 -0.00024505659 -0.00014943876 0.0010141728 -388.84929 0 749500 -388.84929 -388.84929 3.2439326e-07 2.7082661e-06 -4.5081678e-06 2.7730815e-06 -388.84929 0 749600 -388.84929 -388.84929 7.9601997e-09 -6.2389965e-09 2.3566425e-09 2.7762953e-08 -388.84929 0 749643 -388.84929 -388.84929 2.120696e-09 3.521387e-09 6.6613048e-09 -3.8206038e-09 -388.84929 0 Loop time of 0.550217 on 1 procs for 654 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 = -388.84834053 -388.849288826 -388.849288826 Force two-norm initial, final = 0.384076 1.03461e-11 Force max component initial, final = 0.352489 8.03866e-12 Final line search alpha, max atom move = 1 8.03866e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44539 | 0.44539 | 0.44539 | 0.0 | 80.95 Neigh | 0.032633 | 0.032633 | 0.032633 | 0.0 | 5.93 Comm | 0.018241 | 0.018241 | 0.018241 | 0.0 | 3.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.11 Other | | 0.05322 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749643 -388.75962 -388.75962 177.31042 17.972844 31.123539 482.83489 -388.75962 0 749700 -388.76498 -388.76498 -18.328005 -45.14586 -14.977211 5.1390572 -388.76498 0 749800 -388.76517 -388.76517 -4.213407 -6.1608826 -3.1194393 -3.359899 -388.76517 0 749900 -388.76518 -388.76518 3.9783067 1.8457759 3.5704906 6.5186536 -388.76518 0 750000 -388.76518 -388.76518 -0.50879217 -0.73970778 3.6630602 -4.4497289 -388.76518 0 750100 -388.76518 -388.76518 0.021837319 0.0027193774 0.027722478 0.035070101 -388.76518 0 750200 -388.76518 -388.76518 -0.011151007 -0.013738453 -0.0076387511 -0.012075817 -388.76518 0 750300 -388.76518 -388.76518 -0.002598596 -0.0038125326 -0.0010955299 -0.0028877253 -388.76518 0 Loop time of 0.820099 on 1 procs for 657 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 = -388.75961791 -388.765179094 -388.765179094 Force two-norm initial, final = 0.625338 6.1089e-06 Force max component initial, final = 0.582713 4.60421e-06 Final line search alpha, max atom move = 1 4.60421e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66826 | 0.66826 | 0.66826 | 0.0 | 81.49 Neigh | 0.038958 | 0.038958 | 0.038958 | 0.0 | 4.75 Comm | 0.03089 | 0.03089 | 0.03089 | 0.0 | 3.77 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.08 Other | | 0.08117 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 750300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750300 -388.68928 -388.68928 202.77459 84.164236 40.412947 483.74659 -388.68928 0 750400 -388.69559 -388.69559 31.383435 43.486261 22.318906 28.345137 -388.69559 0 750500 -388.69561 -388.69561 1.631989 2.3470267 1.3328304 1.2161099 -388.69561 0 750600 -388.69561 -388.69561 0.041995918 0.0092926732 0.20122497 -0.084529892 -388.69561 0 750700 -388.69561 -388.69561 0.028698472 0.027344957 0.030632043 0.028118416 -388.69561 0 750800 -388.69561 -388.69561 9.4484759e-05 -2.028413e-05 -0.00050379749 0.0008075359 -388.69561 0 750900 -388.69561 -388.69561 -2.1041268e-07 -8.1151536e-07 -1.1540652e-07 2.9568385e-07 -388.69561 0 751000 -388.69561 -388.69561 -2.3937426e-08 -4.8631374e-08 -2.6186147e-08 3.0052446e-09 -388.69561 0 751100 -388.69561 -388.69561 2.115946e-08 7.9388161e-08 -3.5003955e-08 1.9094175e-08 -388.69561 0 751200 -388.69561 -388.69561 3.1553604e-09 2.5468916e-09 3.8213222e-09 3.0978672e-09 -388.69561 0 751296 -388.69561 -388.69561 -8.6800694e-10 -2.364595e-09 1.5120828e-10 -3.9063413e-10 -388.69561 0 Loop time of 0.847067 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689279185 -388.695614165 -388.695614165 Force two-norm initial, final = 0.631799 3.16897e-12 Force max component initial, final = 0.584122 2.85739e-12 Final line search alpha, max atom move = 1 2.85739e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70673 | 0.70673 | 0.70673 | 0.0 | 83.43 Neigh | 0.026157 | 0.026157 | 0.026157 | 0.0 | 3.09 Comm | 0.027158 | 0.027158 | 0.027158 | 0.0 | 3.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.13 Other | | 0.08576 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 751296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751296 -388.63979 -388.63979 249.28037 205.31143 59.448453 483.08121 -388.63979 0 751300 -388.64268 -388.64268 -157.56561 -452.43327 -450.25479 429.99121 -388.64268 0 751400 -388.64741 -388.64741 -5.6550861 23.07714 6.3655019 -46.4079 -388.64741 0 751500 -388.64749 -388.64749 -2.3654571 -2.2585084 -2.5993077 -2.2385552 -388.64749 0 751600 -388.64749 -388.64749 0.58826511 0.47524335 0.65177233 0.63777966 -388.64749 0 751700 -388.64749 -388.64749 -0.0015878073 0.013189171 0.0021679032 -0.020120496 -388.64749 0 751800 -388.64749 -388.64749 -0.0029027364 -0.0092089901 -0.0021034088 0.0026041896 -388.64749 0 751900 -388.64749 -388.64749 0.00034569015 0.00030492731 0.00031035507 0.00042178807 -388.64749 0 752000 -388.64749 -388.64749 -3.2460466e-07 -5.4201777e-06 2.2684813e-05 -1.8238449e-05 -388.64749 0 752053 -388.64749 -388.64749 2.2878192e-06 2.3781452e-06 2.209021e-06 2.2762913e-06 -388.64749 0 Loop time of 1.34057 on 1 procs for 757 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 = -388.639794796 -388.647492926 -388.647492926 Force two-norm initial, final = 0.668406 4.83539e-09 Force max component initial, final = 0.583742 2.87641e-09 Final line search alpha, max atom move = 1 2.87641e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 80.86 Neigh | 0.070559 | 0.070559 | 0.070559 | 0.0 | 5.26 Comm | 0.054242 | 0.054242 | 0.054242 | 0.0 | 4.05 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.07 Other | | 0.1307 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 752053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752053 -388.6152 -388.6152 262.53935 304.64746 71.407225 411.56335 -388.6152 0 752100 -388.6219 -388.6219 59.511167 44.194377 39.52277 94.816354 -388.6219 0 752200 -388.62245 -388.62245 0.46534157 -8.0682993 0.13871729 9.3256067 -388.62245 0 752300 -388.62245 -388.62245 -0.67673438 -1.4663942 0.39925122 -0.96306019 -388.62245 0 752400 -388.62245 -388.62245 -0.17671568 -0.11705822 -0.069136873 -0.34395194 -388.62245 0 752500 -388.62245 -388.62245 -0.00047158058 -0.00014284162 -0.00045294245 -0.00081895767 -388.62245 0 752600 -388.62245 -388.62245 -1.0142102e-05 9.3902559e-05 -0.00010536755 -1.8961313e-05 -388.62245 0 752700 -388.62245 -388.62245 -2.0156112e-05 -2.3353293e-05 -1.2965957e-05 -2.4149087e-05 -388.62245 0 752800 -388.62245 -388.62245 1.3962285e-07 -2.1157193e-08 -4.4367725e-07 8.8370298e-07 -388.62245 0 752900 -388.62245 -388.62245 -3.0398429e-08 -3.8287854e-08 -3.2515885e-08 -2.0391548e-08 -388.62245 0 752907 -388.62245 -388.62245 -9.720317e-09 -1.0570414e-08 -1.5576364e-08 -3.0141729e-09 -388.62245 0 Loop time of 1.17313 on 1 procs for 854 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 = -388.615196662 -388.622452774 -388.622452774 Force two-norm initial, final = 0.646682 2.77245e-11 Force max component initial, final = 0.497842 1.88666e-11 Final line search alpha, max atom move = 1 1.88666e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90053 | 0.90053 | 0.90053 | 0.0 | 76.76 Neigh | 0.14736 | 0.14736 | 0.14736 | 0.0 | 12.56 Comm | 0.027441 | 0.027441 | 0.027441 | 0.0 | 2.34 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.08 Other | | 0.09664 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 752907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752907 -388.60944 -388.60944 218.99772 321.65055 55.71324 279.62938 -388.60944 0 753000 -388.61253 -388.61253 -10.525911 -15.484666 -15.283476 -0.80959046 -388.61253 0 753100 -388.61265 -388.61265 0.57255361 1.3038505 0.47132031 -0.05751 -388.61265 0 753200 -388.61265 -388.61265 0.23382313 0.91782444 -0.34179635 0.12544132 -388.61265 0 753300 -388.61265 -388.61265 -0.0036353883 0.0011891795 0.0012583474 -0.013353692 -388.61265 0 753400 -388.61265 -388.61265 0.00040022051 0.0085253919 -0.0018910323 -0.005433698 -388.61265 0 753500 -388.61265 -388.61265 2.3281444e-06 1.1247265e-06 3.469525e-06 2.3901818e-06 -388.61265 0 753600 -388.61265 -388.61265 2.7672324e-06 -5.2309117e-06 7.8210259e-06 5.711583e-06 -388.61265 0 753700 -388.61265 -388.61265 1.0048905e-08 -2.6970818e-07 2.6722326e-07 3.2631633e-08 -388.61265 0 753800 -388.61265 -388.61265 1.4423187e-08 4.390192e-08 -1.6178831e-08 1.5546473e-08 -388.61265 0 753885 -388.61265 -388.61265 1.0899911e-09 1.104069e-09 -2.2533675e-09 4.4192717e-09 -388.61265 0 Loop time of 1.10947 on 1 procs for 978 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 = -388.609444839 -388.612650941 -388.612650941 Force two-norm initial, final = 0.531815 6.49335e-12 Force max component initial, final = 0.389524 5.35223e-12 Final line search alpha, max atom move = 1 5.35223e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92277 | 0.92277 | 0.92277 | 0.0 | 83.17 Neigh | 0.056117 | 0.056117 | 0.056117 | 0.0 | 5.06 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 2.59 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.10 Other | | 0.1006 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 Neighbor list builds = 138 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 : 753885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753885 -388.60833 -388.60833 153.89286 260.12397 32.156597 169.398 -388.60833 0 753900 -388.60906 -388.60906 -11.641328 -8.0583956 -17.698399 -9.1671895 -388.60906 0 754000 -388.60951 -388.60951 -5.8327739 3.7511829 -11.631269 -9.6182353 -388.60951 0 754100 -388.60951 -388.60951 -0.62919367 -0.3602483 -0.68034396 -0.84698874 -388.60951 0 754200 -388.60951 -388.60951 -0.53666449 -0.1917865 -0.89475076 -0.52345623 -388.60951 0 754300 -388.60951 -388.60951 0.0019818456 -0.049838577 0.026481879 0.029302235 -388.60951 0 754400 -388.60951 -388.60951 0.0023867965 0.00050781183 0.0035912269 0.0030613506 -388.60951 0 754500 -388.60951 -388.60951 0.0020173769 0.002125256 0.0018819475 0.0020449272 -388.60951 0 754600 -388.60951 -388.60951 -1.1637109e-06 -1.0922836e-05 -1.270105e-05 2.0132754e-05 -388.60951 0 754700 -388.60951 -388.60951 4.6449963e-08 -2.1946853e-07 7.6671367e-07 -4.0789526e-07 -388.60951 0 754800 -388.60951 -388.60951 -1.3290851e-08 3.0968349e-08 -7.5539053e-08 4.6981497e-09 -388.60951 0 754886 -388.60951 -388.60951 -4.0123214e-09 -4.7987129e-09 -5.7205279e-09 -1.5177236e-09 -388.60951 0 Loop time of 0.974623 on 1 procs for 1001 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 = -388.608333622 -388.609514466 -388.609514466 Force two-norm initial, final = 0.383452 1.21568e-11 Force max component initial, final = 0.315265 6.93781e-12 Final line search alpha, max atom move = 1 6.93781e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81545 | 0.81545 | 0.81545 | 0.0 | 83.67 Neigh | 0.028416 | 0.028416 | 0.028416 | 0.0 | 2.92 Comm | 0.028104 | 0.028104 | 0.028104 | 0.0 | 2.88 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.03 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.11 Other | | 0.1013 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 754886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754886 -388.60878 -388.60878 57.319032 112.11364 4.5489858 55.294468 -388.60878 0 754900 -388.60886 -388.60886 -1.2528862 -1.7433765 -0.17911885 -1.8361633 -388.60886 0 755000 -388.60891 -388.60891 -0.36671486 -0.76995854 0.81770822 -1.1478943 -388.60891 0 755100 -388.60892 -388.60892 0.0045284573 0.0089277429 0.013408407 -0.0087507778 -388.60892 0 755200 -388.60892 -388.60892 0.00077245276 0.00076178826 0.00077150624 0.00078406377 -388.60892 0 755300 -388.60892 -388.60892 -1.2386352e-06 -8.9103342e-07 -1.0405335e-06 -1.7843387e-06 -388.60892 0 755400 -388.60892 -388.60892 -2.0119694e-08 -1.732206e-08 -1.5318216e-08 -2.7718805e-08 -388.60892 0 755458 -388.60892 -388.60892 6.7463761e-10 7.5102618e-10 4.1603117e-10 8.5685548e-10 -388.60892 0 Loop time of 0.526595 on 1 procs for 572 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 = -388.608779379 -388.608915007 -388.608915007 Force two-norm initial, final = 0.15313 1.91963e-12 Force max component initial, final = 0.135949 1.03907e-12 Final line search alpha, max atom move = 1 1.03907e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45377 | 0.45377 | 0.45377 | 0.0 | 86.17 Neigh | 0.0084748 | 0.0084748 | 0.0084748 | 0.0 | 1.61 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 2.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Other | | 0.04848 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 755458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755458 -388.60917 -388.60917 -36.395438 -54.034605 -15.520004 -39.631705 -388.60917 0 755500 -388.60922 -388.60922 -0.7869306 -1.6896843 0.21486538 -0.88597283 -388.60922 0 755600 -388.60923 -388.60923 -0.92738601 -0.9768608 -0.93897991 -0.86631731 -388.60923 0 755700 -388.60923 -388.60923 0.074044012 0.12868907 0.017077111 0.076365853 -388.60923 0 755800 -388.60923 -388.60923 -0.06939609 -0.064594644 -0.073757915 -0.06983571 -388.60923 0 755900 -388.60923 -388.60923 0.001652057 0.001520075 0.00091174515 0.0025243509 -388.60923 0 756000 -388.60923 -388.60923 8.0221887e-09 -4.5196681e-08 1.0583715e-07 -3.6573901e-08 -388.60923 0 756100 -388.60923 -388.60923 7.7277026e-10 2.6755845e-09 9.1321145e-09 -9.4893881e-09 -388.60923 0 756200 -388.60923 -388.60923 1.4763883e-08 1.3236563e-08 2.0352527e-08 1.070256e-08 -388.60923 0 756227 -388.60923 -388.60923 -6.4687171e-09 -7.5819852e-09 -6.3786662e-09 -5.4454998e-09 -388.60923 0 Loop time of 0.776906 on 1 procs for 769 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 = -388.609172949 -388.609227026 -388.609227026 Force two-norm initial, final = 0.0842388 1.59378e-11 Force max component initial, final = 0.0655344 9.19487e-12 Final line search alpha, max atom move = 1 9.19487e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65803 | 0.65803 | 0.65803 | 0.0 | 84.70 Neigh | 0.015351 | 0.015351 | 0.015351 | 0.0 | 1.98 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 2.92 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.11 Other | | 0.0798 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756227 -388.61076 -388.61076 -133.50442 -213.09523 -41.030754 -146.38726 -388.61076 0 756300 -388.61158 -388.61158 13.19805 16.353724 9.8057626 13.434662 -388.61158 0 756400 -388.61164 -388.61164 -2.115847 1.3986664 -1.8832983 -5.8629092 -388.61164 0 756500 -388.61165 -388.61165 0.25963446 0.15128015 0.23348896 0.39413427 -388.61165 0 756600 -388.61165 -388.61165 -0.0077335216 0.0012580172 -0.010538975 -0.013919607 -388.61165 0 756700 -388.61165 -388.61165 -0.0073867676 -0.008152135 -0.0068129493 -0.0071952185 -388.61165 0 756800 -388.61165 -388.61165 -1.3472843e-05 -4.4736192e-05 1.5180932e-05 -1.0863268e-05 -388.61165 0 756900 -388.61165 -388.61165 -5.9848495e-07 1.7004014e-07 -1.5145015e-06 -4.5099345e-07 -388.61165 0 757000 -388.61165 -388.61165 2.2919217e-08 4.4658726e-08 3.6253971e-08 -1.2155047e-08 -388.61165 0 757100 -388.61165 -388.61165 -1.0790654e-09 -2.7233202e-09 -1.8613172e-09 1.3474414e-09 -388.61165 0 757115 -388.61165 -388.61165 1.1331292e-08 9.4275048e-09 8.2245686e-09 1.6341804e-08 -388.61165 0 Loop time of 0.995904 on 1 procs for 888 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 = -388.610758533 -388.611653097 -388.611653097 Force two-norm initial, final = 0.321187 2.64539e-11 Force max component initial, final = 0.258416 1.98163e-11 Final line search alpha, max atom move = 1 1.98163e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76531 | 0.76531 | 0.76531 | 0.0 | 76.85 Neigh | 0.068425 | 0.068425 | 0.068425 | 0.0 | 6.87 Comm | 0.029068 | 0.029068 | 0.029068 | 0.0 | 2.92 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.10 Other | | 0.1319 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 152 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 : 757115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757115 -388.61718 -388.61718 -183.58982 -274.83763 -66.159964 -209.77186 -388.61718 0 757200 -388.61915 -388.61915 -9.5013568 -26.588799 -16.305477 14.390206 -388.61915 0 757300 -388.61933 -388.61933 -3.3003806 2.5152034 2.1696103 -14.585955 -388.61933 0 757400 -388.61935 -388.61935 4.1327561 7.0635184 7.1806404 -1.8458906 -388.61935 0 757500 -388.61936 -388.61936 -0.012531069 -0.040084702 0.066103998 -0.063612502 -388.61936 0 757600 -388.61936 -388.61936 -0.58480937 0.041565053 -0.9020804 -0.89391275 -388.61936 0 757700 -388.61936 -388.61936 -0.36341128 -0.2198572 -0.407968 -0.46240865 -388.61936 0 757800 -388.61936 -388.61936 -0.3219482 0.020286285 -0.30513253 -0.68099836 -388.61936 0 757900 -388.61936 -388.61936 0.024649009 -0.061942353 0.20374046 -0.067851083 -388.61936 0 757966 -388.61936 -388.61936 0.01425483 0.012398554 0.019508906 0.01085703 -388.61936 0 Loop time of 0.997642 on 1 procs for 851 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 = -388.617181772 -388.619362725 -388.619362725 Force two-norm initial, final = 0.434531 3.14302e-05 Force max component initial, final = 0.33313 2.36276e-05 Final line search alpha, max atom move = 1 2.36276e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69945 | 0.69945 | 0.69945 | 0.0 | 70.11 Neigh | 0.1739 | 0.1739 | 0.1739 | 0.0 | 17.43 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 3.48 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.08846 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 401 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757966 -388.63297 -388.63297 -199.61483 -246.90265 -92.409265 -259.53256 -388.63297 0 758000 -388.63645 -388.63645 1.2699025 1.1712284 12.565873 -9.9273941 -388.63645 0 758100 -388.63735 -388.63735 1.1559698 -4.8597453 0.25093307 8.0767215 -388.63735 0 758200 -388.63736 -388.63736 3.0189354 3.1974983 7.1873158 -1.3280079 -388.63736 0 758300 -388.63736 -388.63736 2.126219 1.6822105 1.6039375 3.0925091 -388.63736 0 758400 -388.63737 -388.63737 -0.72346894 -0.16595787 -1.5154937 -0.48895527 -388.63737 0 758500 -388.63737 -388.63737 -0.049461255 -0.029533464 -0.031550086 -0.087300214 -388.63737 0 758600 -388.63737 -388.63737 -0.45773954 -0.75363499 0.0058512125 -0.62543484 -388.63737 0 758700 -388.63737 -388.63737 0.43961806 0.63833917 0.37071831 0.30979669 -388.63737 0 758800 -388.63737 -388.63737 -0.0053633725 -0.004959044 -0.0065695107 -0.0045615627 -388.63737 0 758881 -388.63737 -388.63737 -6.7073789e-07 0.00010608015 9.0391422e-05 -0.00019848379 -388.63737 0 Loop time of 1.04298 on 1 procs for 915 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63297273 -388.63737081 -388.63737081 Force two-norm initial, final = 0.46425 2.99377e-07 Force max component initial, final = 0.314357 2.40391e-07 Final line search alpha, max atom move = 1 2.40391e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87011 | 0.87011 | 0.87011 | 0.0 | 83.42 Neigh | 0.052827 | 0.052827 | 0.052827 | 0.0 | 5.06 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 2.57 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.09 Other | | 0.0921 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 758881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758881 -388.66679 -388.66679 -216.75661 -188.75932 -103.71224 -357.79828 -388.66679 0 758900 -388.67186 -388.67186 177.7472 123.99385 24.429222 384.81854 -388.67186 0 759000 -388.67472 -388.67472 7.9033234 37.422383 35.241918 -48.954331 -388.67472 0 759100 -388.67485 -388.67485 -4.3346108 -1.8305875 -2.0186574 -9.1545875 -388.67485 0 759200 -388.67486 -388.67486 -0.51401714 -0.36940734 -0.38075869 -0.79188539 -388.67486 0 759300 -388.67486 -388.67486 0.1067714 0.089679546 0.096086556 0.13454809 -388.67486 0 759315 -388.67486 -388.67486 -0.087532689 -0.10149387 -0.077688393 -0.083415804 -388.67486 0 Loop time of 0.673683 on 1 procs for 434 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 = -388.666788019 -388.674857852 -388.674857852 Force two-norm initial, final = 0.530761 0.0001856 Force max component initial, final = 0.432967 0.000122665 Final line search alpha, max atom move = 1 0.000122665 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38283 | 0.38283 | 0.38283 | 0.0 | 56.83 Neigh | 0.18459 | 0.18459 | 0.18459 | 0.0 | 27.40 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 5.37 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.07 Other | | 0.06947 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 294 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759315 -388.72856 -388.72856 -260.58928 -150.29724 -97.111852 -534.35875 -388.72856 0 759400 -388.7383 -388.7383 -38.122253 -36.076187 2.7196855 -81.010257 -388.7383 0 759500 -388.73882 -388.73882 4.9954932 -4.3525601 -0.20551478 19.544554 -388.73882 0 759600 -388.73884 -388.73884 4.866099 6.8904511 6.075648 1.6321979 -388.73884 0 759700 -388.73884 -388.73884 -0.12126056 -0.33947639 0.40882849 -0.43313376 -388.73884 0 759800 -388.73884 -388.73884 -0.1004754 0.037713298 -0.31776938 -0.021370115 -388.73884 0 759900 -388.73884 -388.73884 -0.17801199 -0.28710115 -0.027183296 -0.21975153 -388.73884 0 760000 -388.73884 -388.73884 -0.063018628 -0.04594814 0.024538288 -0.16764603 -388.73884 0 760100 -388.73884 -388.73884 -0.21925165 -0.16289466 -0.23371625 -0.26114404 -388.73884 0 760188 -388.73884 -388.73884 0.00011759172 0.002055633 -0.0008992679 -0.00080358992 -388.73884 0 Loop time of 1.03252 on 1 procs for 873 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 = -388.728562868 -388.738844883 -388.738844883 Force two-norm initial, final = 0.709214 1.23865e-05 Force max component initial, final = 0.64583 2.72036e-06 Final line search alpha, max atom move = 1 2.72036e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74844 | 0.74844 | 0.74844 | 0.0 | 72.49 Neigh | 0.17658 | 0.17658 | 0.17658 | 0.0 | 17.10 Comm | 0.032543 | 0.032543 | 0.032543 | 0.0 | 3.15 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.07389 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 330 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760188 -388.8176 -388.8176 -260.2513 -66.110897 -74.168387 -640.47461 -388.8176 0 760200 -388.82333 -388.82333 -27.423047 -179.13723 -264.61873 361.48682 -388.82333 0 760300 -388.82641 -388.82641 11.011081 10.925746 18.775106 3.3323904 -388.82641 0 760400 -388.82642 -388.82642 0.7120331 -1.2737874 0.40439476 3.005492 -388.82642 0 760500 -388.82642 -388.82642 -5.3539439 -5.5232143 -4.0031981 -6.5354193 -388.82642 0 760600 -388.82642 -388.82642 0.17329 0.18868818 0.18733969 0.14384214 -388.82642 0 760700 -388.82642 -388.82642 0.00038752822 -0.00010422988 0.001883923 -0.00061710847 -388.82642 0 760800 -388.82642 -388.82642 2.4692676e-05 -0.00020038486 5.6458576e-05 0.00021800431 -388.82642 0 760900 -388.82642 -388.82642 -2.4560068e-07 -2.5523471e-07 -2.8208958e-07 -1.9947775e-07 -388.82642 0 761000 -388.82642 -388.82642 -3.2296354e-09 9.6612893e-09 -1.9407796e-08 5.7600262e-11 -388.82642 0 761100 -388.82642 -388.82642 -6.27922e-09 -7.7582149e-09 -8.2485905e-09 -2.8308546e-09 -388.82642 0 761143 -388.82642 -388.82642 -3.3316879e-09 -2.7306572e-09 -4.9839057e-09 -2.2805008e-09 -388.82642 0 Loop time of 1.21541 on 1 procs for 955 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 = -388.817595926 -388.826423661 -388.826423661 Force two-norm initial, final = 0.813313 7.87151e-12 Force max component initial, final = 0.773206 6.01161e-12 Final line search alpha, max atom move = 1 6.01161e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93214 | 0.93214 | 0.93214 | 0.0 | 76.69 Neigh | 0.11697 | 0.11697 | 0.11697 | 0.0 | 9.62 Comm | 0.031726 | 0.031726 | 0.031726 | 0.0 | 2.61 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.08 Other | | 0.1334 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 198 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 : 761143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761143 -388.92294 -388.92294 -265.45359 -44.304642 -65.931313 -686.12482 -388.92294 0 761200 -388.9308 -388.9308 -36.259182 -77.091444 40.618157 -72.304258 -388.9308 0 761300 -388.93112 -388.93112 -5.2474783 -0.93986275 -2.8951958 -11.907376 -388.93112 0 761400 -388.93113 -388.93113 -0.028520922 0.72442276 0.78974752 -1.5997331 -388.93113 0 761500 -388.93113 -388.93113 -0.51596377 -0.27498745 -0.44093175 -0.8319721 -388.93113 0 761600 -388.93113 -388.93113 0.001814111 0.0016079549 0.00069677185 0.0031376062 -388.93113 0 761700 -388.93113 -388.93113 4.3569398e-06 0.00010061577 3.5714201e-05 -0.00012325915 -388.93113 0 761800 -388.93113 -388.93113 -1.8393198e-05 -1.6885264e-05 -2.1317845e-05 -1.6976484e-05 -388.93113 0 761900 -388.93113 -388.93113 4.6702865e-08 -1.4757786e-07 -1.1040605e-07 3.9809251e-07 -388.93113 0 761915 -388.93113 -388.93113 -4.302816e-08 -1.7112654e-07 7.0591045e-08 -2.8548982e-08 -388.93113 0 Loop time of 0.65116 on 1 procs for 772 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 = -388.922938266 -388.931128253 -388.931128253 Force two-norm initial, final = 0.867756 2.57723e-10 Force max component initial, final = 0.827634 2.06234e-10 Final line search alpha, max atom move = 1 2.06234e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52773 | 0.52773 | 0.52773 | 0.0 | 81.05 Neigh | 0.036136 | 0.036136 | 0.036136 | 0.0 | 5.55 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 3.33 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.13 Other | | 0.06465 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 761915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761915 -389.03871 -389.03871 -267.73857 -38.910855 -66.78323 -697.52164 -389.03871 0 762000 -389.04667 -389.04667 -1.9268438 -3.6012866 -6.6534089 4.474164 -389.04667 0 762100 -389.04671 -389.04671 -1.120456 -3.4694903 -0.64141454 0.74953695 -389.04671 0 762200 -389.04671 -389.04671 0.47813226 0.77247839 -0.2615703 0.9234887 -389.04671 0 762300 -389.04671 -389.04671 -0.14252104 -0.16551134 -0.1661733 -0.095878486 -389.04671 0 762400 -389.04671 -389.04671 0.017161105 0.029073632 0.025554145 -0.0031444626 -389.04671 0 762500 -389.04671 -389.04671 5.6346963e-05 -0.0031948818 0.0031297677 0.00023415497 -389.04671 0 762531 -389.04671 -389.04671 -1.8435169e-05 -0.00010145011 1.2959698e-05 3.3184909e-05 -389.04671 0 Loop time of 0.649244 on 1 procs for 616 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 = -389.038713865 -389.046710875 -389.046710875 Force two-norm initial, final = 0.885729 2.38317e-07 Force max component initial, final = 0.840839 1.22196e-07 Final line search alpha, max atom move = 1 1.22196e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54789 | 0.54789 | 0.54789 | 0.0 | 84.39 Neigh | 0.033365 | 0.033365 | 0.033365 | 0.0 | 5.14 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.67 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.04986 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 762531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762531 -389.15924 -389.15924 -254.92687 -28.027417 -61.80601 -674.94718 -389.15924 0 762600 -389.16649 -389.16649 -11.889254 -0.44994797 -31.569228 -3.6485876 -389.16649 0 762700 -389.16663 -389.16663 10.219066 4.2445862 11.253034 15.159577 -389.16663 0 762800 -389.16665 -389.16665 -4.344981 -7.1978831 -5.4811447 -0.35591508 -389.16665 0 762900 -389.16666 -389.16666 0.012640247 -0.11644655 0.023758012 0.13060928 -389.16666 0 763000 -389.16666 -389.16666 0.10829036 0.65644148 -0.15411764 -0.17745277 -389.16666 0 763023 -389.16666 -389.16666 -0.032112024 -0.022844899 -0.069690936 -0.0038002378 -389.16666 0 Loop time of 0.505363 on 1 procs for 492 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 = -389.159241927 -389.166657268 -389.166657268 Force two-norm initial, final = 0.861408 0.00010914 Force max component initial, final = 0.813196 8.39325e-05 Final line search alpha, max atom move = 1 8.39325e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3448 | 0.3448 | 0.3448 | 0.0 | 68.23 Neigh | 0.099935 | 0.099935 | 0.099935 | 0.0 | 19.77 Comm | 0.018966 | 0.018966 | 0.018966 | 0.0 | 3.75 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04104 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 239 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 : 763023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763023 -389.27546 -389.27546 -233.62881 -50.482421 -43.233495 -607.17051 -389.27546 0 763100 -389.28157 -389.28157 -3.0224786 -20.267763 6.7401835 4.4601441 -389.28157 0 763200 -389.2817 -389.2817 1.2189312 0.23876097 0.27690982 3.1411229 -389.2817 0 763300 -389.2817 -389.2817 -0.34929949 -0.14968979 -2.0034482 1.1052395 -389.2817 0 763400 -389.2817 -389.2817 0.7813377 0.91621068 0.72072926 0.70707315 -389.2817 0 763500 -389.2817 -389.2817 -0.0050481418 0.0066169077 -0.0062943089 -0.015467024 -389.2817 0 763600 -389.2817 -389.2817 -0.0058849435 -0.0064702337 -0.005235522 -0.0059490747 -389.2817 0 763700 -389.2817 -389.2817 -4.613633e-05 -0.0037797958 0.00131799 0.0023233968 -389.2817 0 763800 -389.2817 -389.2817 -8.4458114e-06 -1.3608663e-05 -4.4493905e-06 -7.2793806e-06 -389.2817 0 763837 -389.2817 -389.2817 5.3669873e-08 5.4643454e-07 -6.8551723e-07 3.0009231e-07 -389.2817 0 Loop time of 0.716536 on 1 procs for 814 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 = -389.275463234 -389.281701978 -389.281701978 Force two-norm initial, final = 0.78022 1.11984e-09 Force max component initial, final = 0.731236 8.25304e-10 Final line search alpha, max atom move = 1 8.25304e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57569 | 0.57569 | 0.57569 | 0.0 | 80.34 Neigh | 0.047659 | 0.047659 | 0.047659 | 0.0 | 6.65 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 3.32 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.12 Other | | 0.06833 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 763837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763837 -389.37972 -389.37972 -239.48374 -125.45641 -29.689614 -563.3052 -389.37972 0 763900 -389.38516 -389.38516 -6.9001461 9.0245323 -6.8433919 -22.881579 -389.38516 0 764000 -389.38523 -389.38523 0.042461685 -0.12241352 0.63365249 -0.38385392 -389.38523 0 764100 -389.38524 -389.38524 0.018938604 0.24916897 0.015204945 -0.2075581 -389.38524 0 764200 -389.38524 -389.38524 0.045869763 -0.052285369 0.027032007 0.16286265 -389.38524 0 764300 -389.38524 -389.38524 0.014818034 0.014828363 0.014732404 0.014893335 -389.38524 0 764400 -389.38524 -389.38524 -0.0019972806 -0.0020596477 -0.0026859542 -0.0012462401 -389.38524 0 764500 -389.38524 -389.38524 -0.00038213093 -0.00019809982 0.00016079241 -0.0011090854 -389.38524 0 764600 -389.38524 -389.38524 4.1089748e-05 3.8799003e-05 4.3814815e-05 4.0655425e-05 -389.38524 0 764635 -389.38524 -389.38524 -4.9596213e-07 3.9570613e-07 1.5827791e-06 -3.4663716e-06 -389.38524 0 Loop time of 0.779411 on 1 procs for 798 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 = -389.379720366 -389.385235259 -389.385235259 Force two-norm initial, final = 0.73775 4.64466e-09 Force max component initial, final = 0.678181 4.17418e-09 Final line search alpha, max atom move = 1 4.17418e-09 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62515 | 0.62515 | 0.62515 | 0.0 | 80.21 Neigh | 0.041028 | 0.041028 | 0.041028 | 0.0 | 5.26 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 2.91 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.08957 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 764635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764635 -389.46749 -389.46749 -200.27439 -159.72169 8.0560293 -449.1575 -389.46749 0 764700 -389.47115 -389.47115 -0.055060339 -1.1267283 -0.73902031 1.7005676 -389.47115 0 764800 -389.47116 -389.47116 0.99598433 1.9376386 -0.11061337 1.1609278 -389.47116 0 764900 -389.47117 -389.47117 0.15113522 0.20402277 0.10018659 0.14919629 -389.47117 0 765000 -389.47117 -389.47117 -0.077333129 -0.0275808 0.15689291 -0.3613115 -389.47117 0 765100 -389.47117 -389.47117 -0.0006001951 -0.00066033235 -0.00057414199 -0.00056611096 -389.47117 0 765200 -389.47117 -389.47117 1.5567698e-05 1.4877656e-05 1.3483811e-05 1.8341629e-05 -389.47117 0 765300 -389.47117 -389.47117 1.2813891e-08 4.8748374e-07 7.2310167e-07 -1.1721437e-06 -389.47117 0 765400 -389.47117 -389.47117 1.4564605e-08 2.185498e-07 -9.9318278e-08 -7.5537706e-08 -389.47117 0 765500 -389.47117 -389.47117 -7.6860011e-10 -1.7033087e-09 -4.0101204e-10 -2.0147954e-10 -389.47117 0 Loop time of 1.46636 on 1 procs for 865 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 = -389.467489263 -389.471170596 -389.471170596 Force two-norm initial, final = 0.609309 2.45338e-12 Force max component initial, final = 0.54058 2.04944e-12 Final line search alpha, max atom move = 1 2.04944e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 79.44 Neigh | 0.059719 | 0.059719 | 0.059719 | 0.0 | 4.07 Comm | 0.078836 | 0.078836 | 0.078836 | 0.0 | 5.38 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1618 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 765500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765500 -389.53174 -389.53174 -134.49985 -165.0967 48.225212 -286.62807 -389.53174 0 765600 -389.53356 -389.53356 3.1884045 0.61560589 1.383251 7.5663566 -389.53356 0 765700 -389.53357 -389.53357 0.40197878 0.91351537 0.083677624 0.20874337 -389.53357 0 765800 -389.53357 -389.53357 0.87019085 1.105157 1.4110688 0.094346803 -389.53357 0 765900 -389.53357 -389.53357 -0.0052883941 -0.13840753 0.25314856 -0.13060622 -389.53357 0 766000 -389.53357 -389.53357 -0.00051373957 -0.00044432735 -0.00050260963 -0.00059428173 -389.53357 0 766100 -389.53357 -389.53357 -0.00020118421 -0.00019447751 -0.00023390475 -0.00017517038 -389.53357 0 766200 -389.53357 -389.53357 -2.2627239e-08 -3.6437408e-07 5.3525262e-07 -2.3876025e-07 -389.53357 0 766300 -389.53357 -389.53357 -2.8069361e-09 -3.3265578e-09 -5.321719e-09 2.2746829e-10 -389.53357 0 766400 -389.53357 -389.53357 4.3565068e-09 8.269646e-10 7.9033223e-09 4.3392336e-09 -389.53357 0 766448 -389.53357 -389.53357 -1.3788064e-09 -1.5159391e-09 -4.2795528e-10 -2.1925249e-09 -389.53357 0 Loop time of 1.09044 on 1 procs for 948 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 = -389.531740575 -389.533566425 -389.533566425 Force two-norm initial, final = 0.427867 3.95641e-12 Force max component initial, final = 0.344881 2.63838e-12 Final line search alpha, max atom move = 1 2.63838e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93836 | 0.93836 | 0.93836 | 0.0 | 86.05 Neigh | 0.032084 | 0.032084 | 0.032084 | 0.0 | 2.94 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 3.18 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.08 Other | | 0.08424 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 51 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 : 766448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766448 -389.57021 -389.57021 -56.179769 -129.58083 71.013114 -109.9716 -389.57021 0 766500 -389.57067 -389.57067 -0.66483158 -16.502891 7.0198088 7.4885879 -389.57067 0 766600 -389.57068 -389.57068 0.054995398 0.34611987 0.3917543 -0.57288797 -389.57068 0 766700 -389.57068 -389.57068 0.002002213 -0.00019336266 -0.034936323 0.041136325 -389.57068 0 766800 -389.57068 -389.57068 -0.0029946448 8.0104546e-05 -0.0028463663 -0.0062176726 -389.57068 0 766900 -389.57068 -389.57068 -3.457543e-07 2.4844761e-07 1.1804555e-07 -1.4037561e-06 -389.57068 0 767000 -389.57068 -389.57068 -7.4235871e-08 -2.9163746e-07 3.2649476e-07 -2.5756491e-07 -389.57068 0 767084 -389.57068 -389.57068 1.0000819e-07 9.0860009e-08 -4.2956281e-08 2.5212084e-07 -389.57068 0 Loop time of 0.525125 on 1 procs for 636 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 = -389.570213647 -389.570679346 -389.570679346 Force two-norm initial, final = 0.233795 3.29108e-10 Force max component initial, final = 0.155889 3.03318e-10 Final line search alpha, max atom move = 1 3.03318e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44062 | 0.44062 | 0.44062 | 0.0 | 83.91 Neigh | 0.024043 | 0.024043 | 0.024043 | 0.0 | 4.58 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 2.78 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.11 Other | | 0.04515 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 767084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767084 -389.58457 -389.58457 16.062943 -63.304666 83.964914 27.52858 -389.58457 0 767100 -389.58459 -389.58459 -0.67848149 -0.7567074 -0.5313987 -0.74733837 -389.58459 0 767200 -389.58459 -389.58459 0.012944487 -0.081920375 -0.0082036883 0.12895752 -389.58459 0 767300 -389.58459 -389.58459 -0.08027001 -0.091818376 -0.063507522 -0.085484131 -389.58459 0 767323 -389.58459 -389.58459 0.0056149725 0.010499507 0.003371632 0.0029737785 -389.58459 0 Loop time of 0.295222 on 1 procs for 239 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 = -389.584571824 -389.58459331 -389.58459331 Force two-norm initial, final = 0.131346 1.44893e-05 Force max component initial, final = 0.101004 1.2632e-05 Final line search alpha, max atom move = 1 1.2632e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27334 | 0.27334 | 0.27334 | 0.0 | 92.59 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.24 Comm | 0.0051384 | 0.0051384 | 0.0051384 | 0.0 | 1.74 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.07 Other | | 0.01577 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 767323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767323 -389.57706 -389.57706 62.828328 -17.65145 91.681587 114.45485 -389.57706 0 767400 -389.57721 -389.57721 -5.6534186 -5.0165635 -6.3765498 -5.5671424 -389.57721 0 767500 -389.57721 -389.57721 0.10214008 0.071936029 0.15235137 0.082132839 -389.57721 0 767600 -389.57721 -389.57721 -0.0078848637 0.0024102518 -0.023753413 -0.0023114301 -389.57721 0 767700 -389.57721 -389.57721 0.0030000813 0.0027101326 0.0030384788 0.0032516325 -389.57721 0 767800 -389.57721 -389.57721 -7.454953e-09 -3.6636961e-07 3.615703e-07 -1.7565548e-08 -389.57721 0 767900 -389.57721 -389.57721 2.7176833e-09 1.7658883e-10 3.1178853e-09 4.8585757e-09 -389.57721 0 768000 -389.57721 -389.57721 2.0074419e-09 5.7137272e-09 -1.2657869e-10 4.3517729e-10 -389.57721 0 768009 -389.57721 -389.57721 -7.0088117e-09 -4.9332503e-09 -8.7093669e-09 -7.383818e-09 -389.57721 0 Loop time of 0.580411 on 1 procs for 686 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 = -389.577057747 -389.577210019 -389.577210019 Force two-norm initial, final = 0.181619 1.71296e-11 Force max component initial, final = 0.137684 1.04769e-11 Final line search alpha, max atom move = 1 1.04769e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48023 | 0.48023 | 0.48023 | 0.0 | 82.74 Neigh | 0.010606 | 0.010606 | 0.010606 | 0.0 | 1.83 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.12 Other | | 0.07147 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 768009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768009 -389.55065 -389.55065 72.356474 -14.996033 89.940386 142.12507 -389.55065 0 768100 -389.55101 -389.55101 -0.32358416 1.8067768 -0.12862976 -2.6488996 -389.55101 0 768200 -389.55102 -389.55102 -0.034991966 0.021993186 0.37651124 -0.50348032 -389.55102 0 768300 -389.55102 -389.55102 -0.063293294 -0.073986241 0.067950684 -0.18384433 -389.55102 0 768400 -389.55102 -389.55102 0.0060651151 0.0418622 0.022661793 -0.046328648 -389.55102 0 768500 -389.55102 -389.55102 1.6465444e-05 6.3722074e-05 -0.00063902606 0.00062470032 -389.55102 0 768600 -389.55102 -389.55102 1.0125013e-07 4.2259185e-08 4.7263948e-09 2.5676482e-07 -389.55102 0 768700 -389.55102 -389.55102 9.1198258e-08 5.6379605e-08 7.9009786e-08 1.3820538e-07 -389.55102 0 768800 -389.55102 -389.55102 8.7282003e-09 6.7773202e-09 7.6523441e-09 1.1754937e-08 -389.55102 0 768833 -389.55102 -389.55102 4.3616893e-10 3.6958036e-10 4.6635139e-10 4.7257503e-10 -389.55102 0 Loop time of 0.918671 on 1 procs for 824 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 = -389.550645343 -389.551018133 -389.551018133 Force two-norm initial, final = 0.214422 1.43642e-12 Force max component initial, final = 0.170983 5.68512e-13 Final line search alpha, max atom move = 1 5.68512e-13 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78174 | 0.78174 | 0.78174 | 0.0 | 85.09 Neigh | 0.034386 | 0.034386 | 0.034386 | 0.0 | 3.74 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.36 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.07984 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 768833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768833 -389.51117 -389.51117 40.561706 -66.641949 84.49417 103.8329 -389.51117 0 768900 -389.51158 -389.51158 0.17783187 1.1756819 -0.89403706 0.25185073 -389.51158 0 769000 -389.51158 -389.51158 0.80448991 0.55093146 1.0137777 0.8487606 -389.51158 0 769100 -389.51158 -389.51158 -0.11053318 -0.1360556 -0.54059874 0.34505481 -389.51158 0 769200 -389.51158 -389.51158 -0.3112168 -0.1643514 -0.46006406 -0.30923495 -389.51158 0 769300 -389.51158 -389.51158 3.1015472e-05 -0.00025586995 0.00051591778 -0.00016700142 -389.51158 0 769323 -389.51158 -389.51158 -0.0004432993 0.00041728037 -0.0014257354 -0.00032144281 -389.51158 0 Loop time of 0.46337 on 1 procs for 490 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51117477 -389.511581727 -389.511581727 Force two-norm initial, final = 0.195933 1.85895e-06 Force max component initial, final = 0.124926 1.7153e-06 Final line search alpha, max atom move = 1 1.7153e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 87.22 Neigh | 0.010779 | 0.010779 | 0.010779 | 0.0 | 2.33 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 2.56 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.10 Other | | 0.036 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769323 -389.46521 -389.46521 42.867041 -57.474287 86.054663 100.02075 -389.46521 0 769400 -389.46567 -389.46567 -0.46251907 -0.49955087 -0.68013732 -0.20786901 -389.46567 0 769500 -389.46567 -389.46567 -0.57242666 -0.62027793 -0.57977023 -0.51723181 -389.46567 0 769600 -389.46567 -389.46567 -0.0052070466 -0.0046933263 -0.0048222762 -0.0061055373 -389.46567 0 769700 -389.46567 -389.46567 -0.00019497416 -0.00047000729 9.1141017e-05 -0.00020605622 -389.46567 0 769800 -389.46567 -389.46567 1.3833431e-06 -2.9054503e-07 2.4540597e-06 1.9865146e-06 -389.46567 0 769819 -389.46567 -389.46567 -1.6300988e-09 -6.8859873e-10 -7.8881823e-10 -3.4128795e-09 -389.46567 0 Loop time of 0.528465 on 1 procs for 496 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465208501 -389.46566793 -389.46566793 Force two-norm initial, final = 0.192249 1.13514e-11 Force max component initial, final = 0.120344 4.10624e-12 Final line search alpha, max atom move = 1 4.10624e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45507 | 0.45507 | 0.45507 | 0.0 | 86.11 Neigh | 0.024233 | 0.024233 | 0.024233 | 0.0 | 4.59 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 2.29 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.03646 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 769819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769819 -389.41911 -389.41911 101.99164 54.005728 83.849367 168.11983 -389.41911 0 769900 -389.41971 -389.41971 -0.1172245 -0.0042521888 -0.73227255 0.38485123 -389.41971 0 770000 -389.41971 -389.41971 -0.40479823 -0.064820287 -0.43602394 -0.71355046 -389.41971 0 770100 -389.41971 -389.41971 -0.25329916 -0.20148489 -0.14502623 -0.41338637 -389.41971 0 770200 -389.41971 -389.41971 -0.029543989 -0.049718441 -0.016757524 -0.022156003 -389.41971 0 770300 -389.41971 -389.41971 -0.0015383391 -0.0024916818 -0.00039732125 -0.0017260142 -389.41971 0 770400 -389.41971 -389.41971 -1.1638806e-06 -2.3942835e-06 2.3038499e-07 -1.3277431e-06 -389.41971 0 770500 -389.41971 -389.41971 -1.78796e-08 -7.7597036e-09 9.3204643e-08 -1.3908374e-07 -389.41971 0 770515 -389.41971 -389.41971 1.9156852e-07 1.6821965e-07 1.7887397e-07 2.2761195e-07 -389.41971 0 Loop time of 0.657074 on 1 procs for 696 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 = -389.419107172 -389.419714903 -389.419714903 Force two-norm initial, final = 0.25123 4.14693e-10 Force max component initial, final = 0.20229 2.73877e-10 Final line search alpha, max atom move = 1 2.73877e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56055 | 0.56055 | 0.56055 | 0.0 | 85.31 Neigh | 0.017492 | 0.017492 | 0.017492 | 0.0 | 2.66 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 2.52 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.0617 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 770515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770515 -389.37837 -389.37837 201.7779 222.739 84.101372 298.49331 -389.37837 0 770600 -389.37932 -389.37932 6.1650969 0.47286729 9.0049932 9.0174301 -389.37932 0 770700 -389.37933 -389.37933 2.0483795 2.3977825 3.1180804 0.62927566 -389.37933 0 770800 -389.37933 -389.37933 0.94110923 1.6888859 1.450673 -0.31623124 -389.37933 0 770900 -389.37933 -389.37933 0.060891013 -0.014745062 -0.012092573 0.20951067 -389.37933 0 771000 -389.37933 -389.37933 0.024466551 0.027584596 0.033302311 0.012512747 -389.37933 0 771100 -389.37933 -389.37933 0.0044764153 0.02334961 -0.014389009 0.0044686448 -389.37933 0 771200 -389.37933 -389.37933 0.0014839543 0.0017951288 0.0013079377 0.0013487963 -389.37933 0 771300 -389.37933 -389.37933 5.8148977e-06 6.367071e-06 5.110447e-06 5.967175e-06 -389.37933 0 771400 -389.37933 -389.37933 1.9283934e-09 1.0316031e-08 8.6311656e-09 -1.3162017e-08 -389.37933 0 771454 -389.37933 -389.37933 7.1501703e-09 6.7570488e-09 9.3274678e-09 5.3659944e-09 -389.37933 0 Loop time of 1.0109 on 1 procs for 939 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378368659 -389.379330223 -389.379330223 Force two-norm initial, final = 0.468841 1.65762e-11 Force max component initial, final = 0.35921 1.12295e-11 Final line search alpha, max atom move = 1 1.12295e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88442 | 0.88442 | 0.88442 | 0.0 | 87.49 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 1.82 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 2.28 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.08 Other | | 0.08399 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 771454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771454 -389.34485 -389.34485 269.05226 315.50514 78.268142 413.38349 -389.34485 0 771500 -389.34608 -389.34608 4.1728127 -10.355493 8.8651882 14.008743 -389.34608 0 771600 -389.34616 -389.34616 0.43082117 0.22638475 -0.10751986 1.1735986 -389.34616 0 771700 -389.34616 -389.34616 5.9484563e-05 0.10226061 0.052609596 -0.15469175 -389.34616 0 771800 -389.34616 -389.34616 -2.2377942e-05 4.0894314e-05 -4.7137768e-05 -6.0890371e-05 -389.34616 0 771900 -389.34616 -389.34616 -1.0103006e-06 -9.2514709e-07 -8.8947438e-07 -1.2162803e-06 -389.34616 0 772000 -389.34616 -389.34616 -1.9329872e-09 -3.3511302e-09 2.4063481e-09 -4.8541794e-09 -389.34616 0 772082 -389.34616 -389.34616 -2.3137006e-09 2.1859109e-10 -2.2264368e-09 -4.9332561e-09 -389.34616 0 Loop time of 0.625442 on 1 procs for 628 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 = -389.344845426 -389.346157678 -389.346157678 Force two-norm initial, final = 0.63961 7.9419e-12 Force max component initial, final = 0.497598 5.93841e-12 Final line search alpha, max atom move = 1 5.93841e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52228 | 0.52228 | 0.52228 | 0.0 | 83.51 Neigh | 0.027431 | 0.027431 | 0.027431 | 0.0 | 4.39 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.51 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.05935 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 772082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772082 -389.3193 -389.3193 256.80751 263.44624 58.098576 448.87772 -389.3193 0 772100 -389.3202 -389.3202 19.397079 16.451398 39.193255 2.5465854 -389.3202 0 772200 -389.32056 -389.32056 -0.14220432 0.14318995 -0.5193887 -0.050414198 -389.32056 0 772300 -389.32056 -389.32056 0.020425713 0.02329311 0.04036153 -0.0023775025 -389.32056 0 772400 -389.32056 -389.32056 0.049895002 -0.00091315183 0.069977385 0.080620773 -389.32056 0 772500 -389.32056 -389.32056 -0.00042614717 -0.0032237514 0.0010918412 0.00085346873 -389.32056 0 772600 -389.32056 -389.32056 -0.00011150795 -0.00012604152 -0.0001125728 -9.590953e-05 -389.32056 0 772700 -389.32056 -389.32056 5.3338592e-08 7.5480519e-08 8.1853369e-08 2.6818863e-09 -389.32056 0 772800 -389.32056 -389.32056 4.0857623e-09 -1.0115951e-08 2.8257963e-08 -5.8847251e-09 -389.32056 0 772900 -389.32056 -389.32056 9.1246659e-10 1.7237262e-09 1.2028247e-09 -1.8915118e-10 -389.32056 0 772931 -389.32056 -389.32056 -1.9647691e-09 -1.1369478e-09 -1.3402904e-09 -3.4170692e-09 -389.32056 0 Loop time of 0.673353 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319303882 -389.320557558 -389.320557558 Force two-norm initial, final = 0.635287 4.81064e-12 Force max component initial, final = 0.540509 4.11435e-12 Final line search alpha, max atom move = 1 4.11435e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56075 | 0.56075 | 0.56075 | 0.0 | 83.28 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 3.77 Comm | 0.021409 | 0.021409 | 0.021409 | 0.0 | 3.18 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.06479 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 65 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 : 772931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772931 -389.30121 -389.30121 192.46788 123.7023 25.506135 428.19521 -389.30121 0 773000 -389.30217 -389.30217 0.37648621 -0.19891359 -2.6881723 4.0165445 -389.30217 0 773100 -389.30218 -389.30218 0.74920629 0.12888894 1.3820752 0.73665469 -389.30218 0 773200 -389.30218 -389.30218 0.00034207124 0.034577988 -0.007245241 -0.026306533 -389.30218 0 773300 -389.30218 -389.30218 -1.3934079e-05 -2.072374e-05 -1.7759281e-05 -3.319217e-06 -389.30218 0 773400 -389.30218 -389.30218 1.6747697e-08 2.5876865e-07 -1.0660836e-06 8.5755809e-07 -389.30218 0 773466 -389.30218 -389.30218 3.6575956e-10 -6.7180601e-09 1.6610199e-08 -8.79486e-09 -389.30218 0 Loop time of 0.555599 on 1 procs for 535 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 = -389.301211725 -389.302184094 -389.302184094 Force two-norm initial, final = 0.540582 2.61418e-11 Force max component initial, final = 0.515773 2.00167e-11 Final line search alpha, max atom move = 1 2.00167e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45568 | 0.45568 | 0.45568 | 0.0 | 82.02 Neigh | 0.027905 | 0.027905 | 0.027905 | 0.0 | 5.02 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.48 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.10 Other | | 0.05205 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 773466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773466 -389.28936 -389.28936 109.38952 -39.024427 -7.9028061 375.09578 -389.28936 0 773500 -389.28998 -389.28998 5.6857697 -7.1515834 13.942905 10.265988 -389.28998 0 773600 -389.29007 -389.29007 -0.018112221 0.053041766 -0.02581843 -0.081559999 -389.29007 0 773700 -389.29007 -389.29007 -0.0038971015 0.022667185 -0.014719413 -0.019639076 -389.29007 0 773758 -389.29007 -389.29007 -0.003441642 -0.033735483 -0.0031939721 0.026604529 -389.29007 0 Loop time of 0.445714 on 1 procs for 292 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 = -389.289363532 -389.290074288 -389.290074288 Force two-norm initial, final = 0.456391 5.21729e-05 Force max component initial, final = 0.451924 4.06581e-05 Final line search alpha, max atom move = 1 4.06581e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3359 | 0.3359 | 0.3359 | 0.0 | 75.36 Neigh | 0.07126 | 0.07126 | 0.07126 | 0.0 | 15.99 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 3.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.06 Other | | 0.02154 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773758 -389.28317 -389.28317 45.049135 -156.83869 -26.398016 318.38411 -389.28317 0 773800 -389.28369 -389.28369 -6.9828319 -2.9069226 -11.797034 -6.2445392 -389.28369 0 773900 -389.28373 -389.28373 -0.70784978 -1.7495708 1.2352879 -1.6092665 -389.28373 0 774000 -389.28373 -389.28373 0.45255079 0.67376677 -0.057674332 0.74155992 -389.28373 0 774100 -389.28373 -389.28373 -0.17903751 -0.095875023 -0.20662932 -0.23460818 -389.28373 0 774200 -389.28373 -389.28373 -0.0014568291 -0.0011666274 -0.00048033165 -0.0027235282 -389.28373 0 774300 -389.28373 -389.28373 0.00088169221 0.0010016184 0.00079298402 0.00085047419 -389.28373 0 774400 -389.28373 -389.28373 -7.5984261e-05 -0.00010097242 -6.4112388e-05 -6.2867973e-05 -389.28373 0 774500 -389.28373 -389.28373 -1.9236832e-06 -1.2660771e-06 -2.0256619e-06 -2.4793104e-06 -389.28373 0 774600 -389.28373 -389.28373 -6.8982055e-10 -6.7196811e-09 -3.349695e-09 7.9999144e-09 -389.28373 0 774602 -389.28373 -389.28373 1.472278e-09 1.5498602e-08 1.0251704e-08 -2.1333472e-08 -389.28373 0 Loop time of 0.716706 on 1 procs for 844 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 = -389.283166275 -389.283731297 -389.283731297 Force two-norm initial, final = 0.43078 3.48375e-11 Force max component initial, final = 0.383653 2.56966e-11 Final line search alpha, max atom move = 1 2.56966e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.601 | 0.601 | 0.601 | 0.0 | 83.86 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 2.63 Comm | 0.034091 | 0.034091 | 0.034091 | 0.0 | 4.76 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.11 Other | | 0.06154 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 774602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774602 -389.28348 -389.28348 16.483421 -167.45311 -30.589803 247.49317 -389.28348 0 774700 -389.28385 -389.28385 -21.243853 -19.332615 -22.988101 -21.410844 -389.28385 0 774800 -389.28387 -389.28387 2.2276687 3.1342646 3.9039396 -0.35519822 -389.28387 0 774900 -389.28387 -389.28387 0.61075617 0.08828492 -0.041820996 1.7858046 -389.28387 0 775000 -389.28387 -389.28387 -0.023812917 -0.020016551 -0.048438475 -0.0029837247 -389.28387 0 775100 -389.28387 -389.28387 0.029094904 -0.0042553456 0.02065531 0.070884749 -389.28387 0 775200 -389.28387 -389.28387 0.0082488577 0.0093757165 0.0077734085 0.0075974481 -389.28387 0 775300 -389.28387 -389.28387 0.0001044305 0.00012984293 0.00011070561 7.274297e-05 -389.28387 0 775400 -389.28387 -389.28387 5.8050969e-07 6.3771329e-07 5.2658775e-07 5.7722804e-07 -389.28387 0 775500 -389.28387 -389.28387 9.3152831e-09 8.8644105e-09 9.1392647e-09 9.9421741e-09 -389.28387 0 Loop time of 1.42691 on 1 procs for 898 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283476433 -389.283871344 -389.283871344 Force two-norm initial, final = 0.364385 2.1133e-11 Force max component initial, final = 0.298252 1.19769e-11 Final line search alpha, max atom move = 1 1.19769e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 80.49 Neigh | 0.12123 | 0.12123 | 0.12123 | 0.0 | 8.50 Comm | 0.030282 | 0.030282 | 0.030282 | 0.0 | 2.12 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.07 Other | | 0.1257 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 139 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 : 775500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775500 -389.29081 -389.29081 -23.791815 -153.01896 -27.452907 109.09643 -389.29081 0 775600 -389.29108 -389.29108 1.0934615 1.0039079 1.2801251 0.99635142 -389.29108 0 775700 -389.29108 -389.29108 0.057811012 0.07594713 0.042338584 0.055147323 -389.29108 0 775800 -389.29108 -389.29108 0.002894851 0.0051180702 -0.0011796144 0.0047460971 -389.29108 0 775900 -389.29108 -389.29108 -0.00010669978 -0.00039356712 -0.00030239208 0.00037585987 -389.29108 0 776000 -389.29108 -389.29108 9.5742221e-07 8.7856248e-07 1.1189855e-06 8.7471863e-07 -389.29108 0 776100 -389.29108 -389.29108 -4.5268113e-09 -2.0546274e-09 -3.2024446e-08 2.049864e-08 -389.29108 0 776114 -389.29108 -389.29108 -9.7980267e-09 -9.7954489e-09 -6.6751325e-09 -1.2923499e-08 -389.29108 0 Loop time of 0.60518 on 1 procs for 614 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 = -389.290805959 -389.291079233 -389.291079233 Force two-norm initial, final = 0.236127 2.22584e-11 Force max component initial, final = 0.18441 1.55709e-11 Final line search alpha, max atom move = 1 1.55709e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52892 | 0.52892 | 0.52892 | 0.0 | 87.40 Neigh | 0.0058396 | 0.0058396 | 0.0058396 | 0.0 | 0.96 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.76 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05288 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 776114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776114 -389.30492 -389.30492 -52.892228 -124.39923 -29.390637 -4.8868203 -389.30492 0 776200 -389.30529 -389.30529 2.0722497 -0.22120244 4.5913449 1.8466067 -389.30529 0 776300 -389.30529 -389.30529 -0.33297309 -0.26571833 -1.1399776 0.40677668 -389.30529 0 776400 -389.30529 -389.30529 -0.34976325 -0.51535896 -0.49326595 -0.040664848 -389.30529 0 776500 -389.30529 -389.30529 -0.061719706 -0.062173942 -0.059312735 -0.063672441 -389.30529 0 776600 -389.30529 -389.30529 -5.9950517e-05 -0.00061279853 -0.00055432509 0.00098727207 -389.30529 0 776700 -389.30529 -389.30529 -0.00045207005 -0.00045455215 -0.00043568896 -0.00046596903 -389.30529 0 776800 -389.30529 -389.30529 -1.6711978e-06 -5.0133761e-06 -4.0912278e-06 4.0910104e-06 -389.30529 0 776900 -389.30529 -389.30529 5.0466422e-08 -3.2903949e-08 5.758037e-08 1.2672284e-07 -389.30529 0 777000 -389.30529 -389.30529 3.2575657e-09 7.5125258e-09 2.5643811e-09 -3.0420971e-10 -389.30529 0 777072 -389.30529 -389.30529 3.0571664e-09 -1.7630353e-10 4.1347786e-09 5.213024e-09 -389.30529 0 Loop time of 0.838725 on 1 procs for 958 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 = -389.304917872 -389.305294444 -389.305294444 Force two-norm initial, final = 0.168459 9.49967e-12 Force max component initial, final = 0.149913 6.28147e-12 Final line search alpha, max atom move = 1 6.28147e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72809 | 0.72809 | 0.72809 | 0.0 | 86.81 Neigh | 0.0049529 | 0.0049529 | 0.0049529 | 0.0 | 0.59 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 3.02 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.12 Other | | 0.07908 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777072 -389.32315 -389.32315 -69.287715 -110.8547 -28.568094 -68.440355 -389.32315 0 777100 -389.32353 -389.32353 -6.3041681 -23.700754 9.3261993 -4.5379494 -389.32353 0 777200 -389.32356 -389.32356 -0.26245866 1.4284822 3.223566 -5.4394242 -389.32356 0 777300 -389.32356 -389.32356 0.041243391 0.78619732 -0.26490674 -0.39756041 -389.32356 0 777400 -389.32356 -389.32356 0.079886689 0.29345613 0.090793707 -0.14458977 -389.32356 0 777500 -389.32356 -389.32356 -0.0082922973 -0.0063717484 0.021150132 -0.039655275 -389.32356 0 777580 -389.32356 -389.32356 0.0050531219 0.0053793287 0.0047764563 0.0050035808 -389.32356 0 Loop time of 0.442181 on 1 procs for 508 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 = -389.323153206 -389.323557491 -389.323557491 Force two-norm initial, final = 0.172763 1.11059e-05 Force max component initial, final = 0.133576 6.48165e-06 Final line search alpha, max atom move = 1 6.48165e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35632 | 0.35632 | 0.35632 | 0.0 | 80.58 Neigh | 0.026619 | 0.026619 | 0.026619 | 0.0 | 6.02 Comm | 0.015211 | 0.015211 | 0.015211 | 0.0 | 3.44 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.04339 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 66 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 : 777580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777580 -389.33983 -389.33983 -70.1514 -95.33189 -24.70108 -90.421232 -389.33983 0 777600 -389.34011 -389.34011 -0.041852518 -0.596132 2.1453268 -1.6747523 -389.34011 0 777700 -389.34014 -389.34014 3.915131 8.3947056 2.2851909 1.0654966 -389.34014 0 777800 -389.34015 -389.34015 -2.2623699 -2.3079579 -2.0200514 -2.4591004 -389.34015 0 777900 -389.34015 -389.34015 -0.35329304 -0.53264485 -0.079684889 -0.44754938 -389.34015 0 778000 -389.34015 -389.34015 -7.835349e-05 -0.0015127038 0.00076200677 0.00051563653 -389.34015 0 778100 -389.34015 -389.34015 3.0313947e-06 5.6018457e-05 -3.8751471e-05 -8.1728023e-06 -389.34015 0 778200 -389.34015 -389.34015 2.6434138e-07 2.6261814e-07 2.4865709e-07 2.8174891e-07 -389.34015 0 778270 -389.34015 -389.34015 -3.0886458e-09 4.5584824e-09 -5.8389059e-09 -7.9855138e-09 -389.34015 0 Loop time of 0.637513 on 1 procs for 690 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 = -389.339833441 -389.34014832 -389.34014832 Force two-norm initial, final = 0.168968 3.11916e-11 Force max component initial, final = 0.114854 9.62079e-12 Final line search alpha, max atom move = 1 9.62079e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51461 | 0.51461 | 0.51461 | 0.0 | 80.72 Neigh | 0.012787 | 0.012787 | 0.012787 | 0.0 | 2.01 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 6.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.11 Other | | 0.06618 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 778270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778270 -389.34932 -389.34932 -24.912451 -4.0052525 -25.602674 -45.129428 -389.34932 0 778300 -389.34937 -389.34937 -1.6285153 -1.1982407 -2.1389948 -1.5483104 -389.34937 0 778400 -389.34938 -389.34938 -0.30326008 -0.18273292 -0.49914843 -0.22789888 -389.34938 0 778500 -389.34938 -389.34938 -0.079525263 0.03817592 -0.16604554 -0.11070617 -389.34938 0 778600 -389.34938 -389.34938 -0.0051358474 -0.010016557 0.00071786962 -0.0061088552 -389.34938 0 778700 -389.34938 -389.34938 0.00014937425 0.0001562492 0.00014993076 0.0001419428 -389.34938 0 778800 -389.34938 -389.34938 -2.1358821e-08 -4.6484585e-09 2.7003316e-07 -3.2946117e-07 -389.34938 0 778900 -389.34938 -389.34938 -2.8758048e-09 -7.9251568e-10 -3.2879863e-09 -4.5469124e-09 -389.34938 0 779000 -389.34938 -389.34938 -1.7403764e-09 -2.5974732e-09 -5.0049051e-10 -2.1231656e-09 -389.34938 0 779013 -389.34938 -389.34938 1.1091727e-09 1.7193239e-09 6.4279827e-10 9.6539598e-10 -389.34938 0 Loop time of 0.947556 on 1 procs for 743 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 = -389.349319695 -389.349379151 -389.349379151 Force two-norm initial, final = 0.0660581 3.95838e-12 Force max component initial, final = 0.0543631 2.07091e-12 Final line search alpha, max atom move = 1 2.07091e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8003 | 0.8003 | 0.8003 | 0.0 | 84.46 Neigh | 0.0078759 | 0.0078759 | 0.0078759 | 0.0 | 0.83 Comm | 0.04419 | 0.04419 | 0.04419 | 0.0 | 4.66 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.09 Other | | 0.0942 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779013 -389.34779 -389.34779 24.685117 81.756612 -25.115574 17.414311 -389.34779 0 779100 -389.34781 -389.34781 -0.047945389 -0.050147446 -0.051233757 -0.042454965 -389.34781 0 779200 -389.34781 -389.34781 -0.0002944191 -0.0022307225 0.0011419908 0.00020547444 -389.34781 0 779300 -389.34781 -389.34781 -2.9312167e-06 -1.8512051e-05 8.236489e-06 1.4819113e-06 -389.34781 0 779400 -389.34781 -389.34781 1.2594159e-08 1.9431333e-08 -1.5119391e-09 1.9863084e-08 -389.34781 0 779462 -389.34781 -389.34781 4.1938917e-08 6.2532254e-08 1.6657017e-08 4.6627481e-08 -389.34781 0 Loop time of 0.690011 on 1 procs for 449 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 = -389.347785032 -389.347810832 -389.347810832 Force two-norm initial, final = 0.106049 9.62946e-11 Force max component initial, final = 0.0984784 7.53179e-11 Final line search alpha, max atom move = 1 7.53179e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62978 | 0.62978 | 0.62978 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.58 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.07 Other | | 0.04879 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 779462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779462 -389.33313 -389.33313 67.775852 145.29438 -18.43612 76.469298 -389.33313 0 779500 -389.33341 -389.33341 -2.3511964 -4.7479942 -6.2608723 3.9552772 -389.33341 0 779600 -389.33343 -389.33343 -0.66050714 1.3304003 2.684922 -5.9968437 -389.33343 0 779700 -389.33343 -389.33343 0.28710811 0.062837605 -0.14612745 0.94461418 -389.33343 0 779800 -389.33343 -389.33343 -0.61389679 -0.67867468 -0.71993851 -0.44307718 -389.33343 0 779900 -389.33343 -389.33343 0.031413959 0.033830023 0.031150114 0.029261738 -389.33343 0 780000 -389.33343 -389.33343 -1.1306364e-05 0.00061124272 -5.7244486e-05 -0.00058791732 -389.33343 0 780100 -389.33343 -389.33343 -2.4272858e-07 -1.3414624e-08 -1.5971394e-07 -5.5505718e-07 -389.33343 0 780200 -389.33343 -389.33343 -5.599616e-09 -8.4738305e-09 -1.10468e-08 2.7217821e-09 -389.33343 0 780300 -389.33343 -389.33343 -3.7087001e-09 -1.0476548e-08 3.5617808e-09 -4.2113327e-09 -389.33343 0 Loop time of 0.989125 on 1 procs for 838 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 = -389.333134538 -389.333431848 -389.333431848 Force two-norm initial, final = 0.205368 1.51066e-11 Force max component initial, final = 0.17502 1.26201e-11 Final line search alpha, max atom move = 1 1.26201e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79419 | 0.79419 | 0.79419 | 0.0 | 80.29 Neigh | 0.090061 | 0.090061 | 0.090061 | 0.0 | 9.11 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.40 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.08016 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 100 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 : 780300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780300 -389.30386 -389.30386 93.005418 169.04436 -6.158584 116.13048 -389.30386 0 780400 -389.30464 -389.30464 -1.7437478 1.974703 -4.0279386 -3.178008 -389.30464 0 780500 -389.30464 -389.30464 0.14893702 0.23361256 -0.0038404827 0.21703898 -389.30464 0 780600 -389.30464 -389.30464 0.15292709 0.1021744 0.31152446 0.045082409 -389.30464 0 780700 -389.30464 -389.30464 -0.0096551877 -0.010029783 -0.009800436 -0.0091353443 -389.30464 0 780800 -389.30464 -389.30464 -1.4261862e-05 -1.9745007e-05 -9.3662223e-06 -1.3674355e-05 -389.30464 0 780900 -389.30464 -389.30464 -9.3260705e-07 -9.9986986e-07 -6.3960819e-07 -1.1583431e-06 -389.30464 0 781000 -389.30464 -389.30464 -7.9912623e-09 -7.2722322e-09 -8.8477699e-09 -7.8537846e-09 -389.30464 0 781100 -389.30464 -389.30464 -1.0690063e-09 -8.6853495e-11 -1.1577733e-09 -1.9623922e-09 -389.30464 0 781174 -389.30464 -389.30464 -8.7074045e-10 -5.5112546e-10 -5.7705007e-10 -1.4840458e-09 -389.30464 0 Loop time of 0.791577 on 1 procs for 874 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 = -389.303856757 -389.304643368 -389.304643368 Force two-norm initial, final = 0.262587 2.16291e-12 Force max component initial, final = 0.203658 1.78797e-12 Final line search alpha, max atom move = 1 1.78797e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66085 | 0.66085 | 0.66085 | 0.0 | 83.49 Neigh | 0.015262 | 0.015262 | 0.015262 | 0.0 | 1.93 Comm | 0.033334 | 0.033334 | 0.033334 | 0.0 | 4.21 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.11 Other | | 0.0811 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 781174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781174 -389.25831 -389.25831 121.82727 166.15107 21.906769 177.42396 -389.25831 0 781200 -389.26003 -389.26003 -6.517539 -9.0803823 -19.424895 8.9526605 -389.26003 0 781300 -389.2601 -389.2601 7.9216301 3.4948272 7.1345902 13.135473 -389.2601 0 781400 -389.26011 -389.26011 -2.0942395 -2.1136838 -3.4065002 -0.76253436 -389.26011 0 781500 -389.26011 -389.26011 1.2342023 1.4051937 1.5918861 0.70552714 -389.26011 0 781600 -389.26011 -389.26011 -0.035407586 0.02301233 0.077164783 -0.20639987 -389.26011 0 781700 -389.26011 -389.26011 -0.037620251 -0.016239541 -0.18212827 0.085507058 -389.26011 0 781800 -389.26011 -389.26011 0.060494929 0.060587343 0.094888364 0.026009081 -389.26011 0 781900 -389.26011 -389.26011 -3.2805206e-06 -0.00022807298 0.00030509965 -8.6868237e-05 -389.26011 0 782000 -389.26011 -389.26011 2.1029909e-06 3.3998238e-06 3.4679826e-06 -5.5883365e-07 -389.26011 0 782100 -389.26011 -389.26011 7.9714444e-08 -4.2027756e-09 1.4932656e-07 9.4019545e-08 -389.26011 0 782200 -389.26011 -389.26011 2.387149e-08 8.2705177e-09 2.7653703e-08 3.569025e-08 -389.26011 0 782239 -389.26011 -389.26011 1.2303173e-08 5.3038242e-09 2.0026454e-08 1.1579241e-08 -389.26011 0 Loop time of 1.28455 on 1 procs for 1065 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 = -389.258306524 -389.260108813 -389.260108813 Force two-norm initial, final = 0.327128 2.93903e-11 Force max component initial, final = 0.213794 2.41373e-11 Final line search alpha, max atom move = 1 2.41373e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98269 | 0.98269 | 0.98269 | 0.0 | 76.50 Neigh | 0.12096 | 0.12096 | 0.12096 | 0.0 | 9.42 Comm | 0.045424 | 0.045424 | 0.045424 | 0.0 | 3.54 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.08 Other | | 0.1342 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 164 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 : 782239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782239 -389.19666 -389.19666 110.8235 105.00013 42.482755 184.9876 -389.19666 0 782300 -389.19917 -389.19917 0.84196991 -8.692342 3.4517028 7.766549 -389.19917 0 782400 -389.1992 -389.1992 -5.9966159 -5.8340453 -5.9101353 -6.2456671 -389.1992 0 782500 -389.1992 -389.1992 3.0902608 3.2824988 4.4196161 1.5686677 -389.1992 0 782600 -389.19921 -389.19921 -0.0014084811 0.078379087 -0.22631986 0.14371533 -389.19921 0 782700 -389.19921 -389.19921 -0.013150545 0.006055507 0.078817056 -0.1243242 -389.19921 0 782800 -389.19921 -389.19921 0.0081027077 0.0086735375 0.0092284953 0.0064060904 -389.19921 0 782865 -389.19921 -389.19921 -0.021842681 -0.018318612 -0.019827052 -0.02738238 -389.19921 0 Loop time of 1.08845 on 1 procs for 626 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 = -389.196662443 -389.199205737 -389.199205737 Force two-norm initial, final = 0.318938 4.65132e-05 Force max component initial, final = 0.22296 3.30044e-05 Final line search alpha, max atom move = 1 3.30044e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93319 | 0.93319 | 0.93319 | 0.0 | 85.74 Neigh | 0.054728 | 0.054728 | 0.054728 | 0.0 | 5.03 Comm | 0.018398 | 0.018398 | 0.018398 | 0.0 | 1.69 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.08134 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 782865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782865 -389.11883 -389.11883 82.682507 7.7353017 49.602748 190.70947 -389.11883 0 782900 -389.12187 -389.12187 -11.844966 -7.5270944 -25.474343 -2.5334595 -389.12187 0 783000 -389.12192 -389.12192 1.7576699 1.5549923 2.0562382 1.6617792 -389.12192 0 783100 -389.12192 -389.12192 -0.16409008 -0.24681319 -0.18375571 -0.061701347 -389.12192 0 783200 -389.12192 -389.12192 -0.0064138198 -0.0074462062 -0.0063614619 -0.0054337914 -389.12192 0 783300 -389.12192 -389.12192 -2.0509445e-08 4.1040288e-06 -6.734645e-06 2.5690878e-06 -389.12192 0 783400 -389.12192 -389.12192 -1.7481401e-08 -3.0646958e-08 -1.6030226e-07 1.3850502e-07 -389.12192 0 783491 -389.12192 -389.12192 1.5368856e-08 3.8909346e-08 -9.4978003e-09 1.6695022e-08 -389.12192 0 Loop time of 0.969925 on 1 procs for 626 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 = -389.118825212 -389.121922152 -389.121922152 Force two-norm initial, final = 0.315263 5.29052e-11 Force max component initial, final = 0.229901 4.69209e-11 Final line search alpha, max atom move = 1 4.69209e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71689 | 0.71689 | 0.71689 | 0.0 | 73.91 Neigh | 0.033911 | 0.033911 | 0.033911 | 0.0 | 3.50 Comm | 0.071193 | 0.071193 | 0.071193 | 0.0 | 7.34 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.1472 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 783491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783491 -389.02805 -389.02805 96.190102 -41.431511 56.298045 273.70377 -389.02805 0 783500 -389.03173 -389.03173 17.756918 66.179219 36.769522 -49.677988 -389.03173 0 783600 -389.03209 -389.03209 -0.57109845 -2.280595 0.048327801 0.51897187 -389.03209 0 783700 -389.03209 -389.03209 -0.7123012 -0.92080104 -0.93951878 -0.27658378 -389.03209 0 783800 -389.03209 -389.03209 0.019979407 0.17782031 0.035574882 -0.15345697 -389.03209 0 783900 -389.03209 -389.03209 0.04537291 0.0063068596 0.053135395 0.076676476 -389.03209 0 784000 -389.03209 -389.03209 0.0091513853 0.028138905 0.00972053 -0.010405279 -389.03209 0 784100 -389.03209 -389.03209 0.00023409884 0.00025073351 0.00022841998 0.00022314304 -389.03209 0 784172 -389.03209 -389.03209 5.3801468e-06 7.9847585e-06 1.4331625e-06 6.7225194e-06 -389.03209 0 Loop time of 0.7193 on 1 procs for 681 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 = -389.028048764 -389.032089097 -389.032089097 Force two-norm initial, final = 0.411192 5.39556e-08 Force max component initial, final = 0.330005 1.49908e-08 Final line search alpha, max atom move = 1 1.49908e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58522 | 0.58522 | 0.58522 | 0.0 | 81.36 Neigh | 0.035665 | 0.035665 | 0.035665 | 0.0 | 4.96 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.08033 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 784172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784172 -388.93252 -388.93252 137.57859 -21.793226 51.617161 382.91184 -388.93252 0 784200 -388.93709 -388.93709 7.5327275 6.6671273 9.1849217 6.7461335 -388.93709 0 784300 -388.9373 -388.9373 -2.3577846 -2.648271 -2.0128891 -2.4121936 -388.9373 0 784400 -388.9373 -388.9373 -0.66381439 -0.41487225 -1.0436188 -0.53295209 -388.9373 0 784500 -388.9373 -388.9373 -0.2152294 -0.72389291 0.087600649 -0.0093959359 -388.9373 0 784600 -388.9373 -388.9373 0.10910565 0.050880221 0.15618847 0.12024824 -388.9373 0 784700 -388.9373 -388.9373 -0.00078677983 -0.0019088177 -0.0026503697 0.002198848 -388.9373 0 784723 -388.9373 -388.9373 0.010437795 0.038957946 -0.01959825 0.011953688 -388.9373 0 Loop time of 0.417987 on 1 procs for 551 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 = -388.932519526 -388.937301776 -388.937301776 Force two-norm initial, final = 0.524106 5.54573e-05 Force max component initial, final = 0.461778 4.70079e-05 Final line search alpha, max atom move = 1 4.70079e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34038 | 0.34038 | 0.34038 | 0.0 | 81.43 Neigh | 0.023667 | 0.023667 | 0.023667 | 0.0 | 5.66 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 3.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.12 Other | | 0.03936 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 784723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784723 -388.83963 -388.83963 166.06819 1.981182 37.237057 458.98632 -388.83963 0 784800 -388.84481 -388.84481 1.1605773 -11.217335 21.892572 -7.1935054 -388.84481 0 784900 -388.84486 -388.84486 0.48890259 -0.1725068 1.3532243 0.28599025 -388.84486 0 785000 -388.84486 -388.84486 0.49551231 -0.036936927 0.82574064 0.69773322 -388.84486 0 785100 -388.84486 -388.84486 0.20550613 0.14631298 0.19000234 0.28020308 -388.84486 0 785200 -388.84486 -388.84486 -0.00013828934 6.81101e-05 -0.00018082682 -0.00030215131 -388.84486 0 785300 -388.84486 -388.84486 -7.0577725e-05 -0.0002527162 -2.7121721e-05 6.8104742e-05 -388.84486 0 785324 -388.84486 -388.84486 1.1025436e-05 1.209907e-05 1.1367092e-05 9.6101474e-06 -388.84486 0 Loop time of 0.690236 on 1 procs for 601 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.83963151 -388.844860808 -388.844860808 Force two-norm initial, final = 0.601979 2.34714e-08 Force max component initial, final = 0.553703 1.46048e-08 Final line search alpha, max atom move = 1 1.46048e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56488 | 0.56488 | 0.56488 | 0.0 | 81.84 Neigh | 0.048241 | 0.048241 | 0.048241 | 0.0 | 6.99 Comm | 0.031683 | 0.031683 | 0.031683 | 0.0 | 4.59 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.09 Other | | 0.04469 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 785324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785324 -388.83562 -388.83562 123.70935 31.269328 105.97183 233.88689 -388.83562 0 785400 -388.83622 -388.83622 -3.3059416 0.97761292 2.0661599 -12.961598 -388.83622 0 785500 -388.83622 -388.83622 -0.61187774 -0.63005624 -1.0822994 -0.12327755 -388.83622 0 785600 -388.83622 -388.83622 0.80125984 0.78174288 0.46299901 1.1590376 -388.83622 0 785700 -388.83622 -388.83622 -0.070958663 -0.088847207 -0.040678848 -0.083349933 -388.83622 0 785800 -388.83622 -388.83622 0.0033797992 0.015788017 0.0021467304 -0.0077953494 -388.83622 0 785900 -388.83622 -388.83622 1.9747451e-05 4.2175469e-05 -1.0246766e-05 2.731365e-05 -388.83622 0 786000 -388.83622 -388.83622 -1.4211823e-05 -1.7951669e-05 -1.1674463e-05 -1.3009337e-05 -388.83622 0 786100 -388.83622 -388.83622 4.0879189e-08 4.3950603e-08 4.1485658e-08 3.7201305e-08 -388.83622 0 786200 -388.83622 -388.83622 2.5384873e-09 4.4381206e-09 2.3430315e-09 8.3430977e-10 -388.83622 0 786300 -388.83622 -388.83622 -2.8427424e-10 -3.8011433e-09 -4.2224117e-10 3.3705618e-09 -388.83622 0 786331 -388.83622 -388.83622 3.1059714e-09 3.7699589e-09 3.3078315e-09 2.2401239e-09 -388.83622 0 Loop time of 0.856198 on 1 procs for 1007 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 = -388.835617428 -388.836222488 -388.836222488 Force two-norm initial, final = 0.317315 6.82225e-12 Force max component initial, final = 0.282275 4.55144e-12 Final line search alpha, max atom move = 1 4.55144e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72071 | 0.72071 | 0.72071 | 0.0 | 84.18 Neigh | 0.026686 | 0.026686 | 0.026686 | 0.0 | 3.12 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.81 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.11 Other | | 0.08359 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 59 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 : 786331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786331 -388.74915 -388.74915 200.66929 43.147024 72.974968 485.88587 -388.74915 0 786400 -388.75468 -388.75468 2.8447293 3.4498431 4.9963256 0.088019177 -388.75468 0 786500 -388.75473 -388.75473 1.7312332 1.1960143 0.97761002 3.0200751 -388.75473 0 786600 -388.75473 -388.75473 1.2453346 0.45936858 1.4113587 1.8652764 -388.75473 0 786700 -388.75473 -388.75473 -0.074098548 -2.9271884 0.095419898 2.6094729 -388.75473 0 786800 -388.75473 -388.75473 -0.16291931 -0.073354732 -0.020892886 -0.39451031 -388.75473 0 786900 -388.75473 -388.75473 -0.036837357 -0.21384926 -0.062184956 0.16552214 -388.75473 0 787000 -388.75473 -388.75473 0.26283929 0.2317924 0.32823898 0.22848649 -388.75473 0 787100 -388.75473 -388.75473 -0.0060172343 -0.0074999847 -0.004301669 -0.0062500492 -388.75473 0 787200 -388.75473 -388.75473 -0.00065151527 3.7949097e-05 -0.0017464545 -0.00024604045 -388.75473 0 787300 -388.75473 -388.75473 -5.0283841e-06 -1.0260741e-05 1.3148187e-05 -1.7972598e-05 -388.75473 0 787400 -388.75473 -388.75473 -3.8313116e-09 -2.8377694e-07 2.6621742e-07 6.0655843e-09 -388.75473 0 787425 -388.75473 -388.75473 1.9093055e-06 1.841079e-06 2.6634244e-07 3.6204949e-06 -388.75473 0 Loop time of 1.02376 on 1 procs for 1094 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.749152001 -388.754729426 -388.754729426 Force two-norm initial, final = 0.635744 4.92413e-09 Force max component initial, final = 0.586551 4.37027e-09 Final line search alpha, max atom move = 1 4.37027e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85637 | 0.85637 | 0.85637 | 0.0 | 83.65 Neigh | 0.041393 | 0.041393 | 0.041393 | 0.0 | 4.04 Comm | 0.028649 | 0.028649 | 0.028649 | 0.0 | 2.80 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.11 Other | | 0.09602 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15431 Ave neighs/atom = 133.026 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 : 787425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787425 -388.68055 -388.68055 206.33126 83.103163 62.875594 473.01501 -388.68055 0 787500 -388.68667 -388.68667 173.39425 195.42615 149.78789 174.96871 -388.68667 0 787600 -388.6868 -388.6868 -2.63451 -2.9278916 -2.2091454 -2.7664931 -388.6868 0 787700 -388.68681 -388.68681 -3.3496725 -2.1191467 -0.63007728 -7.2997936 -388.68681 0 787800 -388.68681 -388.68681 0.00048262685 -0.16735795 0.13828482 0.030521012 -388.68681 0 787900 -388.68681 -388.68681 0.00095337487 0.0026546264 -0.00032716892 0.00053266708 -388.68681 0 787946 -388.68681 -388.68681 -5.8784908e-05 -5.9696333e-05 -6.3165162e-05 -5.3493228e-05 -388.68681 0 Loop time of 0.836439 on 1 procs for 521 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 = -388.68054604 -388.68680599 -388.68680599 Force two-norm initial, final = 0.622218 1.35519e-07 Force max component initial, final = 0.57132 7.63492e-08 Final line search alpha, max atom move = 1 7.63492e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63071 | 0.63071 | 0.63071 | 0.0 | 75.40 Neigh | 0.088719 | 0.088719 | 0.088719 | 0.0 | 10.61 Comm | 0.037419 | 0.037419 | 0.037419 | 0.0 | 4.47 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.08 Other | | 0.07886 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 787946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787946 -388.63226 -388.63226 258.49812 208.77883 81.694595 485.02093 -388.63226 0 788000 -388.64007 -388.64007 83.814373 57.443624 54.581276 139.41822 -388.64007 0 788100 -388.6405 -388.6405 -6.9455254 -12.482106 -7.9095487 -0.44492128 -388.6405 0 788200 -388.6405 -388.6405 0.87508357 1.3468773 0.91380348 0.36456989 -388.6405 0 788300 -388.64051 -388.64051 0.12298384 0.045639849 0.4764753 -0.15316363 -388.64051 0 788400 -388.64051 -388.64051 0.00035340483 0.00071272169 0.00037582082 -2.832801e-05 -388.64051 0 788500 -388.64051 -388.64051 -1.5459338e-05 4.1898795e-05 -1.5416884e-05 -7.2859925e-05 -388.64051 0 788600 -388.64051 -388.64051 -5.4939561e-06 -5.3914427e-06 -5.6985514e-06 -5.3918743e-06 -388.64051 0 788674 -388.64051 -388.64051 4.9654963e-08 -1.9170662e-07 -4.723191e-07 8.129906e-07 -388.64051 0 Loop time of 0.890892 on 1 procs for 728 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 = -388.632257158 -388.640505822 -388.640505822 Force two-norm initial, final = 0.676794 1.44698e-09 Force max component initial, final = 0.586234 9.82634e-10 Final line search alpha, max atom move = 1 9.82634e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70463 | 0.70463 | 0.70463 | 0.0 | 79.09 Neigh | 0.059996 | 0.059996 | 0.059996 | 0.0 | 6.73 Comm | 0.039915 | 0.039915 | 0.039915 | 0.0 | 4.48 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.10 Other | | 0.08532 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 788674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788674 -388.61086 -388.61086 281.95206 324.9403 104.09763 416.81824 -388.61086 0 788700 -388.61671 -388.61671 -6.2164888 0.14829888 -2.6862301 -16.111535 -388.61671 0 788800 -388.61794 -388.61794 10.097871 35.720138 12.870162 -18.296689 -388.61794 0 788900 -388.61799 -388.61799 0.086600116 -2.7207645 -0.9411985 3.9217633 -388.61799 0 789000 -388.61799 -388.61799 -4.0441847 -2.909787 -3.5485355 -5.6742317 -388.61799 0 789100 -388.618 -388.618 -0.70092435 -0.88634674 -0.83061373 -0.38581257 -388.618 0 789200 -388.618 -388.618 -0.0061367865 0.0057020178 -0.009493949 -0.014618428 -388.618 0 789256 -388.618 -388.618 -0.006529585 -0.0064936604 -0.0069603576 -0.0061347369 -388.618 0 Loop time of 0.865744 on 1 procs for 582 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 = -388.610856745 -388.617997451 -388.617997451 Force two-norm initial, final = 0.672373 1.39995e-05 Force max component initial, final = 0.504344 8.43308e-06 Final line search alpha, max atom move = 1 8.43308e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47467 | 0.47467 | 0.47467 | 0.0 | 54.83 Neigh | 0.27396 | 0.27396 | 0.27396 | 0.0 | 31.64 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 4.46 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.08 Other | | 0.07763 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 294 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789256 -388.60709 -388.60709 240.36772 335.91982 91.643729 293.53962 -388.60709 0 789300 -388.61004 -388.61004 11.084205 15.46503 14.418554 3.3690315 -388.61004 0 789400 -388.6104 -388.6104 0.14332064 -1.1072391 1.3183535 0.2188475 -388.6104 0 789500 -388.6104 -388.6104 2.1018399 3.4340698 2.5883931 0.28305692 -388.6104 0 789600 -388.6104 -388.6104 0.20347884 0.30686443 -0.13515667 0.43872876 -388.6104 0 789700 -388.6104 -388.6104 0.30055382 0.31247467 0.30338773 0.28579907 -388.6104 0 789799 -388.6104 -388.6104 -0.0011637568 -6.5073129e-05 -0.0037601903 0.00033399297 -388.6104 0 Loop time of 0.858537 on 1 procs for 543 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 = -388.607085906 -388.610399816 -388.610399816 Force two-norm initial, final = 0.562134 6.75333e-06 Force max component initial, final = 0.406923 4.55955e-06 Final line search alpha, max atom move = 1 4.55955e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68901 | 0.68901 | 0.68901 | 0.0 | 80.25 Neigh | 0.072906 | 0.072906 | 0.072906 | 0.0 | 8.49 Comm | 0.023676 | 0.023676 | 0.023676 | 0.0 | 2.76 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.07 Other | | 0.07228 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15383 Ave neighs/atom = 132.612 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 : 789799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789799 -388.60754 -388.60754 158.8941 252.15509 54.930556 169.59664 -388.60754 0 789800 -388.60757 -388.60757 -36.31382 25.098951 -109.25885 -24.781566 -388.60757 0 789900 -388.60859 -388.60859 -0.41528291 -0.80093 -0.054351834 -0.3905669 -388.60859 0 790000 -388.60859 -388.60859 -1.0241971 -1.7415281 -0.30226469 -1.0287985 -388.60859 0 790100 -388.60859 -388.60859 -0.4083804 -0.59679939 -0.2359944 -0.39234742 -388.60859 0 790200 -388.60859 -388.60859 0.012623141 0.034331495 0.012636073 -0.0090981444 -388.60859 0 790300 -388.60859 -388.60859 0.0001886116 -0.0014373926 0.0034663899 -0.0014631625 -388.60859 0 790400 -388.60859 -388.60859 7.8150733e-06 6.3205837e-06 9.5135179e-06 7.6111182e-06 -388.60859 0 790500 -388.60859 -388.60859 9.8742888e-09 2.6445459e-07 -9.6649986e-08 -1.3818174e-07 -388.60859 0 790600 -388.60859 -388.60859 4.911354e-09 -1.5637117e-08 -6.7055705e-10 3.1041736e-08 -388.60859 0 790700 -388.60859 -388.60859 -1.4578236e-08 -1.3577556e-08 -1.5307612e-08 -1.484954e-08 -388.60859 0 790737 -388.60859 -388.60859 -1.8258101e-09 -1.9820061e-09 -1.7597308e-09 -1.7356934e-09 -388.60859 0 Loop time of 1.05619 on 1 procs for 938 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 = -388.607536973 -388.608593523 -388.608593523 Force two-norm initial, final = 0.378901 4.46256e-12 Force max component initial, final = 0.305709 2.40365e-12 Final line search alpha, max atom move = 1 2.40365e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85997 | 0.85997 | 0.85997 | 0.0 | 81.42 Neigh | 0.035969 | 0.035969 | 0.035969 | 0.0 | 3.41 Comm | 0.037221 | 0.037221 | 0.037221 | 0.0 | 3.52 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.09 Other | | 0.1218 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15385 ave 15385 max 15385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15385 Ave neighs/atom = 132.629 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 : 790737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790737 -388.60811 -388.60811 56.732821 102.29207 13.563941 54.342447 -388.60811 0 790800 -388.60822 -388.60822 1.9982131 0.55993899 2.37507 3.0596302 -388.60822 0 790900 -388.60822 -388.60822 -0.20010427 -0.32314846 -0.18874039 -0.088423973 -388.60822 0 791000 -388.60822 -388.60822 -0.00066435856 -0.00020795542 -0.0021802454 0.0003951251 -388.60822 0 791053 -388.60822 -388.60822 0.00043402268 0.00046013754 0.00063061988 0.00021131062 -388.60822 0 Loop time of 0.448563 on 1 procs for 316 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608111684 -388.608223539 -388.608223539 Force two-norm initial, final = 0.142607 1.84071e-06 Force max component initial, final = 0.124079 7.65111e-07 Final line search alpha, max atom move = 1 7.65111e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37237 | 0.37237 | 0.37237 | 0.0 | 83.01 Neigh | 0.0066876 | 0.0066876 | 0.0066876 | 0.0 | 1.49 Comm | 0.026225 | 0.026225 | 0.026225 | 0.0 | 5.85 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.08 Other | | 0.04287 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 791053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791053 -388.60838 -388.60838 -41.82605 -62.833298 -22.224409 -40.420442 -388.60838 0 791100 -388.60844 -388.60844 -0.41724246 0.88980704 -1.7440415 -0.39749297 -388.60844 0 791200 -388.60844 -388.60844 0.096011214 -0.062349657 -0.30621206 0.65659536 -388.60844 0 791300 -388.60844 -388.60844 0.77507948 0.74304309 0.66709581 0.91509952 -388.60844 0 791400 -388.60844 -388.60844 0.017619892 -0.13852398 0.11864314 0.072740524 -388.60844 0 791500 -388.60844 -388.60844 -7.4005276e-05 -0.00057968142 -4.6596657e-05 0.00040426225 -388.60844 0 791600 -388.60844 -388.60844 -1.0360932e-08 -8.3232345e-07 1.0441844e-05 -9.6406038e-06 -388.60844 0 791700 -388.60844 -388.60844 -3.9667217e-09 -8.4859942e-09 -1.1657146e-08 8.2429746e-09 -388.60844 0 791763 -388.60844 -388.60844 5.914052e-08 6.0334756e-08 5.211691e-08 6.4969895e-08 -388.60844 0 Loop time of 0.554478 on 1 procs for 710 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608384386 -388.608443021 -388.608443021 Force two-norm initial, final = 0.0954325 1.25498e-10 Force max component initial, final = 0.0762292 7.88193e-11 Final line search alpha, max atom move = 1 7.88193e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48181 | 0.48181 | 0.48181 | 0.0 | 86.89 Neigh | 0.0030529 | 0.0030529 | 0.0030529 | 0.0 | 0.55 Comm | 0.016966 | 0.016966 | 0.016966 | 0.0 | 3.06 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.14 Other | | 0.05177 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 791763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791763 -388.60908 -388.60908 -139.3512 -214.07007 -61.391303 -142.59223 -388.60908 0 791800 -388.60973 -388.60973 -2.4543824 8.3712768 -44.445536 28.711112 -388.60973 0 791900 -388.60986 -388.60986 14.073974 14.363377 16.714594 11.143951 -388.60986 0 792000 -388.60987 -388.60987 -3.8419 -6.5680837 -4.5563037 -0.40131255 -388.60987 0 792100 -388.60987 -388.60987 0.071978741 -0.1474385 -0.026647564 0.39002229 -388.60987 0 792200 -388.60987 -388.60987 -0.00098159743 -0.0047954008 -0.0024995827 0.0043501913 -388.60987 0 792300 -388.60987 -388.60987 -0.00080830877 9.4390132e-06 -0.00049437596 -0.0019399893 -388.60987 0 792307 -388.60987 -388.60987 0.0010864396 0.0019452018 0.00042828784 0.00088582911 -388.60987 0 Loop time of 0.835033 on 1 procs for 544 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 = -388.609081105 -388.609871729 -388.609871729 Force two-norm initial, final = 0.32419 5.90659e-06 Force max component initial, final = 0.259677 2.35894e-06 Final line search alpha, max atom move = 1 2.35894e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69299 | 0.69299 | 0.69299 | 0.0 | 82.99 Neigh | 0.040195 | 0.040195 | 0.040195 | 0.0 | 4.81 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 5.15 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.05 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.07 Other | | 0.05787 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 792307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792307 -388.61342 -388.61342 -202.60035 -284.80128 -101.34493 -221.65484 -388.61342 0 792400 -388.61558 -388.61558 -20.755573 -20.669074 -23.030029 -18.567615 -388.61558 0 792500 -388.61564 -388.61564 2.3972891 2.4461569 2.1265295 2.619181 -388.61564 0 792600 -388.61564 -388.61564 0.16924636 -0.025134257 -0.17491579 0.70778913 -388.61564 0 792700 -388.61564 -388.61564 -0.53522512 -0.55852889 -0.43626644 -0.61088005 -388.61564 0 792800 -388.61564 -388.61564 -0.0092317603 -0.016603682 0.0026669902 -0.013758589 -388.61564 0 792900 -388.61564 -388.61564 -0.0064110349 -0.033620513 0.0039435664 0.010443842 -388.61564 0 793000 -388.61564 -388.61564 -0.011042519 -0.013775227 -0.01432897 -0.0050233611 -388.61564 0 793100 -388.61564 -388.61564 -4.3029121e-05 -2.4572191e-05 -3.4484117e-05 -7.0031055e-05 -388.61564 0 793200 -388.61564 -388.61564 -2.9662189e-09 9.1106138e-09 -1.6597186e-08 -1.412085e-09 -388.61564 0 793300 -388.61564 -388.61564 5.0094536e-09 6.1966665e-09 5.4106963e-09 3.420998e-09 -388.61564 0 793301 -388.61564 -388.61564 -2.7941794e-09 1.0167501e-09 -1.5892535e-09 -7.8100348e-09 -388.61564 0 Loop time of 1.21375 on 1 procs for 994 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 = -388.613415792 -388.615642463 -388.615642463 Force two-norm initial, final = 0.461925 1.16266e-11 Force max component initial, final = 0.34532 9.46863e-12 Final line search alpha, max atom move = 1 9.46863e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93801 | 0.93801 | 0.93801 | 0.0 | 77.28 Neigh | 0.081289 | 0.081289 | 0.081289 | 0.0 | 6.70 Comm | 0.045119 | 0.045119 | 0.045119 | 0.0 | 3.72 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.10 Other | | 0.1479 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 793301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793301 -388.6272 -388.6272 -227.84269 -266.58491 -136.67636 -280.26679 -388.6272 0 793400 -388.63174 -388.63174 -2.3252691 -5.3376863 -4.9521929 3.314072 -388.63174 0 793500 -388.63176 -388.63176 -2.6482464 -1.5903937 -2.5224841 -3.8318615 -388.63176 0 793600 -388.63176 -388.63176 -0.47109323 -0.62320388 -0.43680467 -0.35327114 -388.63176 0 793700 -388.63176 -388.63176 -0.71041798 -0.31146497 -0.91342078 -0.90636818 -388.63176 0 793800 -388.63176 -388.63176 -0.00044838547 -0.00075459491 0.0008570755 -0.001447637 -388.63176 0 793900 -388.63176 -388.63176 2.3564941e-05 3.545825e-05 3.0783588e-05 4.4529844e-06 -388.63176 0 794000 -388.63176 -388.63176 2.5391234e-05 2.7466521e-05 2.3970406e-05 2.4736776e-05 -388.63176 0 794100 -388.63176 -388.63176 -8.2412856e-08 -1.3324827e-07 -5.0639448e-08 -6.3350854e-08 -388.63176 0 794200 -388.63176 -388.63176 -3.3867826e-09 -5.4257708e-09 -8.1334117e-10 -3.9212358e-09 -388.63176 0 Loop time of 0.953305 on 1 procs for 899 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 = -388.627197045 -388.631760385 -388.631760385 Force two-norm initial, final = 0.512271 9.14173e-12 Force max component initial, final = 0.339577 6.56846e-12 Final line search alpha, max atom move = 1 6.56846e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76154 | 0.76154 | 0.76154 | 0.0 | 79.88 Neigh | 0.048752 | 0.048752 | 0.048752 | 0.0 | 5.11 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 3.10 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.12 Other | | 0.1122 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 794200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794200 -388.65901 -388.65901 -243.26351 -201.00501 -146.15448 -382.63103 -388.65901 0 794300 -388.66801 -388.66801 33.520269 57.035012 8.5024248 35.02337 -388.66801 0 794400 -388.66823 -388.66823 4.9473393 4.5558747 8.9719915 1.3141516 -388.66823 0 794500 -388.66823 -388.66823 -0.67056198 -0.61327765 -0.80988569 -0.5885226 -388.66823 0 794543 -388.66823 -388.66823 0.017215679 0.042441062 0.001164805 0.0080411687 -388.66823 0 Loop time of 0.625544 on 1 procs for 343 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 = -388.659013108 -388.668234301 -388.668234301 Force two-norm initial, final = 0.577966 0.000103182 Force max component initial, final = 0.463153 5.13022e-05 Final line search alpha, max atom move = 1 5.13022e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47242 | 0.47242 | 0.47242 | 0.0 | 75.52 Neigh | 0.087388 | 0.087388 | 0.087388 | 0.0 | 13.97 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 4.03 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.07 Other | | 0.04006 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 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 : 794543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794543 -388.72211 -388.72211 -269.90804 -140.66169 -125.8235 -543.23891 -388.72211 0 794600 -388.73249 -388.73249 137.88316 150.44807 33.671189 229.53023 -388.73249 0 794700 -388.73313 -388.73313 -1.0475194 -1.1692826 -1.1206148 -0.85266091 -388.73313 0 794800 -388.73313 -388.73313 0.07375268 0.15854634 -0.16811876 0.23083046 -388.73313 0 794900 -388.73313 -388.73313 -0.00021885228 0.0094677959 0.0035583181 -0.013682671 -388.73313 0 795000 -388.73313 -388.73313 6.33968e-07 9.6348298e-05 -6.1260253e-05 -3.3186141e-05 -388.73313 0 795100 -388.73313 -388.73313 5.9465945e-08 6.5728696e-08 4.9683013e-08 6.2986124e-08 -388.73313 0 795159 -388.73313 -388.73313 1.049373e-08 -2.2619993e-08 2.6101014e-09 5.1491081e-08 -388.73313 0 Loop time of 0.488204 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.722107998 -388.733133506 -388.733133506 Force two-norm initial, final = 0.724256 7.08942e-11 Force max component initial, final = 0.656677 6.22565e-11 Final line search alpha, max atom move = 1 6.22565e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38996 | 0.38996 | 0.38996 | 0.0 | 79.88 Neigh | 0.035855 | 0.035855 | 0.035855 | 0.0 | 7.34 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 3.51 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04456 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15434 ave 15434 max 15434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15434 Ave neighs/atom = 133.052 Neighbor list builds = 91 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 : 795159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795159 -388.81192 -388.81192 -269.63169 -71.599359 -104.54235 -632.75337 -388.81192 0 795200 -388.82014 -388.82014 5.358042 -16.238723 -40.105636 72.418485 -388.82014 0 795300 -388.82081 -388.82081 0.53050011 4.8853901 -1.310706 -1.9831837 -388.82081 0 795400 -388.82082 -388.82082 0.34745303 1.9431881 0.35851484 -1.2593438 -388.82082 0 795500 -388.82082 -388.82082 0.03616905 -0.72697486 0.057831146 0.77765087 -388.82082 0 795600 -388.82082 -388.82082 -5.961921e-06 2.7078701e-05 4.4868561e-05 -8.9833025e-05 -388.82082 0 795700 -388.82082 -388.82082 6.6513721e-06 -4.2200962e-07 1.779426e-05 2.5818662e-06 -388.82082 0 795763 -388.82082 -388.82082 1.2860742e-08 2.2524758e-07 -1.2223675e-07 -6.44286e-08 -388.82082 0 Loop time of 0.681194 on 1 procs for 604 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 = -388.811924346 -388.8208242 -388.8208242 Force two-norm initial, final = 0.810507 3.20675e-10 Force max component initial, final = 0.763985 2.71671e-10 Final line search alpha, max atom move = 1 2.71671e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48872 | 0.48872 | 0.48872 | 0.0 | 71.74 Neigh | 0.062248 | 0.062248 | 0.062248 | 0.0 | 9.14 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 2.78 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.09 Other | | 0.1106 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 155 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 : 795763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795763 -388.91694 -388.91694 -292.84755 -71.828466 -113.6239 -693.09027 -388.91694 0 795800 -388.92469 -388.92469 47.103788 -33.280822 101.71227 72.879915 -388.92469 0 795900 -388.92554 -388.92554 -3.040507 -0.69254244 -5.056815 -3.3721637 -388.92554 0 796000 -388.92554 -388.92554 -0.70062675 -0.26252839 -1.1436539 -0.69569799 -388.92554 0 796100 -388.92555 -388.92555 -0.46103134 -0.40622568 -0.63002948 -0.34683887 -388.92555 0 796200 -388.92555 -388.92555 -0.047734999 -0.17245649 0.0042828986 0.02496859 -388.92555 0 796300 -388.92555 -388.92555 -0.024076263 -0.028537945 -0.023216505 -0.020474339 -388.92555 0 796400 -388.92555 -388.92555 -0.0048984404 -0.0054020299 -0.0047798323 -0.0045134591 -388.92555 0 796466 -388.92555 -388.92555 -0.0089386956 -0.0059333359 -0.0096011002 -0.011281651 -388.92555 0 Loop time of 0.624809 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916939762 -388.925546017 -388.925546017 Force two-norm initial, final = 0.887113 1.94083e-05 Force max component initial, final = 0.83613 1.36132e-05 Final line search alpha, max atom move = 1 1.36132e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5124 | 0.5124 | 0.5124 | 0.0 | 82.01 Neigh | 0.027597 | 0.027597 | 0.027597 | 0.0 | 4.42 Comm | 0.020512 | 0.020512 | 0.020512 | 0.0 | 3.28 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.12 Other | | 0.06334 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 796466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796466 -389.0336 -389.0336 -298.97233 -62.721017 -110.96881 -723.22716 -389.0336 0 796500 -389.04172 -389.04172 -2.196835 -3.9613603 2.1355169 -4.7646616 -389.04172 0 796600 -389.04223 -389.04223 -5.257645 -4.6526812 -9.5803895 -1.5398642 -389.04223 0 796700 -389.04223 -389.04223 -0.071232786 -2.8557779 -1.3793877 4.0214673 -389.04223 0 796800 -389.04224 -389.04224 0.0080602452 -0.04010808 0.19897062 -0.1346818 -389.04224 0 796900 -389.04224 -389.04224 5.5943619e-05 0.00038094218 -0.0022170092 0.0020038979 -389.04224 0 796964 -389.04224 -389.04224 1.608721e-06 2.3333219e-07 3.262306e-06 1.3305248e-06 -389.04224 0 Loop time of 0.590047 on 1 procs for 498 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 = -389.033601221 -389.042235432 -389.042235432 Force two-norm initial, final = 0.925859 7.30399e-09 Force max component initial, final = 0.871876 3.93066e-09 Final line search alpha, max atom move = 1 3.93066e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44085 | 0.44085 | 0.44085 | 0.0 | 74.71 Neigh | 0.078294 | 0.078294 | 0.078294 | 0.0 | 13.27 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 2.71 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.09 Other | | 0.05432 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 117 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 : 796964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796964 -389.15641 -389.15641 -277.82373 -38.798903 -89.728579 -704.9437 -389.15641 0 797000 -389.16417 -389.16417 -14.617916 18.377847 16.447426 -78.679022 -389.16417 0 797100 -389.16453 -389.16453 1.7195938 4.4073318 0.81471906 -0.063269326 -389.16453 0 797200 -389.16455 -389.16455 -1.5331495 -4.0809032 0.25834361 -0.77688892 -389.16455 0 797300 -389.16455 -389.16455 0.70883477 0.29714673 1.0085869 0.82077073 -389.16455 0 797400 -389.16455 -389.16455 0.03502026 -0.016548295 0.25645264 -0.13484357 -389.16455 0 797500 -389.16455 -389.16455 0.045693729 0.083835919 -0.095427641 0.14867291 -389.16455 0 797600 -389.16455 -389.16455 -0.010868806 -0.044316347 -0.027018953 0.038728882 -389.16455 0 797700 -389.16455 -389.16455 -0.00019641217 0.012122179 -0.014194609 0.0014831936 -389.16455 0 797800 -389.16455 -389.16455 1.2938191e-06 1.0877028e-05 0.00021984197 -0.00022683754 -389.16455 0 797900 -389.16455 -389.16455 -1.9196731e-08 -4.6889962e-09 -4.1096274e-08 -1.1804924e-08 -389.16455 0 798000 -389.16455 -389.16455 -3.2433557e-08 -5.2698676e-08 -2.1628794e-08 -2.29732e-08 -389.16455 0 798006 -389.16455 -389.16455 -5.2541725e-09 -1.703178e-08 -8.8980366e-09 1.0167299e-08 -389.16455 0 Loop time of 1.17872 on 1 procs for 1042 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 = -389.156409725 -389.164550212 -389.164550212 Force two-norm initial, final = 0.903145 2.68111e-11 Force max component initial, final = 0.849334 2.05046e-11 Final line search alpha, max atom move = 1 2.05046e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94693 | 0.94693 | 0.94693 | 0.0 | 80.34 Neigh | 0.056749 | 0.056749 | 0.056749 | 0.0 | 4.81 Comm | 0.043405 | 0.043405 | 0.043405 | 0.0 | 3.68 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.10 Other | | 0.1302 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 798006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798006 -389.27667 -389.27667 -239.95243 -47.911178 -47.952281 -623.99382 -389.27667 0 798100 -389.28339 -389.28339 -12.222298 -1.2617487 -22.900358 -12.504786 -389.28339 0 798200 -389.28341 -389.28341 -0.13308131 -0.62193138 -0.18768391 0.41037137 -389.28341 0 798300 -389.28341 -389.28341 -1.1517576 0.19233568 -2.2618857 -1.3857228 -389.28341 0 798400 -389.28341 -389.28341 0.33825596 -0.3239501 0.43733816 0.90137983 -389.28341 0 798500 -389.28341 -389.28341 -0.00064035128 -0.00012041801 -0.0029263226 0.0011256868 -389.28341 0 798600 -389.28341 -389.28341 0.00012965762 0.00048149933 1.8673821e-05 -0.0001112003 -389.28341 0 798700 -389.28341 -389.28341 -2.2490329e-07 -1.6494052e-07 -1.1976496e-06 6.8788025e-07 -389.28341 0 798800 -389.28341 -389.28341 -4.7819941e-10 -1.5079096e-08 -2.8889636e-08 4.2534134e-08 -389.28341 0 798900 -389.28341 -389.28341 -7.9272018e-09 -9.2682834e-09 -9.1427227e-09 -5.3705993e-09 -389.28341 0 798964 -389.28341 -389.28341 -2.7106145e-09 9.2546837e-10 -4.9360768e-09 -4.1212351e-09 -389.28341 0 Loop time of 1.13518 on 1 procs for 958 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 = -389.276672875 -389.283406721 -389.283406721 Force two-norm initial, final = 0.803704 7.96053e-12 Force max component initial, final = 0.751463 5.94238e-12 Final line search alpha, max atom move = 1 5.94238e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87514 | 0.87514 | 0.87514 | 0.0 | 77.09 Neigh | 0.09126 | 0.09126 | 0.09126 | 0.0 | 8.04 Comm | 0.036253 | 0.036253 | 0.036253 | 0.0 | 3.19 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.09 Other | | 0.1313 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 81 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 : 798964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798964 -389.38565 -389.38565 -225.85187 -109.30626 -13.988628 -554.26071 -389.38565 0 799000 -389.39104 -389.39104 -5.6265371 -0.81073056 -6.3766043 -9.6922764 -389.39104 0 799100 -389.39119 -389.39119 -2.2405345 -0.93072087 -2.6951691 -3.0957136 -389.39119 0 799200 -389.39119 -389.39119 -1.9469764 -2.7415364 -1.5828099 -1.516583 -389.39119 0 799300 -389.39119 -389.39119 0.028165896 -0.10183706 0.26219289 -0.075858134 -389.39119 0 799400 -389.39119 -389.39119 -2.2214194e-05 1.0048731e-06 -2.9510953e-05 -3.8136503e-05 -389.39119 0 799500 -389.39119 -389.39119 9.4230417e-08 3.5250081e-07 -2.0891222e-07 1.3910266e-07 -389.39119 0 799599 -389.39119 -389.39119 -2.8908004e-08 -1.6362234e-08 -4.007109e-08 -3.0290689e-08 -389.39119 0 Loop time of 0.904441 on 1 procs for 635 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 = -389.385647024 -389.391192336 -389.391192336 Force two-norm initial, final = 0.726274 6.72207e-11 Force max component initial, final = 0.667261 4.82228e-11 Final line search alpha, max atom move = 1 4.82228e-11 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76639 | 0.76639 | 0.76639 | 0.0 | 84.74 Neigh | 0.040224 | 0.040224 | 0.040224 | 0.0 | 4.45 Comm | 0.031306 | 0.031306 | 0.031306 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.07 Other | | 0.06576 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 799599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799599 -389.47708 -389.47708 -189.80946 -156.68985 21.654217 -434.39275 -389.47708 0 799600 -389.47719 -389.47719 146.34284 163.10759 259.91512 16.00582 -389.47719 0 799700 -389.48076 -389.48076 -4.7345622 -5.4897881 2.0630022 -10.776901 -389.48076 0 799800 -389.48076 -389.48076 -0.89786752 0.047950079 -1.6659969 -1.0755558 -389.48076 0 799900 -389.48077 -389.48077 -0.0063339297 0.19395151 -0.16582409 -0.047129216 -389.48077 0 800000 -389.48077 -389.48077 -0.024989746 -0.20590512 0.0075057163 0.12343017 -389.48077 0 800100 -389.48077 -389.48077 -0.00060234712 -0.003500459 -0.00015024406 0.0018436617 -389.48077 0 800200 -389.48077 -389.48077 -0.00017954807 2.285391e-05 -0.0013123011 0.00075080299 -389.48077 0 800300 -389.48077 -389.48077 -7.1716678e-05 0.00015276828 -0.00078884284 0.00042092452 -389.48077 0 800400 -389.48077 -389.48077 -5.9326953e-08 -1.0180407e-06 -5.3716895e-07 1.3772288e-06 -389.48077 0 800500 -389.48077 -389.48077 8.1005229e-11 1.9174183e-09 -1.9997342e-10 -1.4744292e-09 -389.48077 0 800600 -389.48077 -389.48077 1.1144249e-08 -3.3439827e-09 2.2643508e-08 1.4133222e-08 -389.48077 0 800700 -389.48077 -389.48077 1.0719099e-09 1.3945835e-09 1.007064e-09 8.1408205e-10 -389.48077 0 800738 -389.48077 -389.48077 8.1089063e-10 2.2405578e-09 -3.6830255e-10 5.6041662e-10 -389.48077 0 Loop time of 1.15117 on 1 procs for 1139 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 = -389.477079275 -389.480765252 -389.480765252 Force two-norm initial, final = 0.595178 3.35856e-12 Force max component initial, final = 0.522805 2.69595e-12 Final line search alpha, max atom move = 1 2.69595e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9533 | 0.9533 | 0.9533 | 0.0 | 82.81 Neigh | 0.025442 | 0.025442 | 0.025442 | 0.0 | 2.21 Comm | 0.046411 | 0.046411 | 0.046411 | 0.0 | 4.03 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.11 Other | | 0.1246 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 800738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800738 -389.54467 -389.54467 -135.43843 -166.68316 51.665311 -291.29743 -389.54467 0 800800 -389.5466 -389.5466 -11.956893 -7.1461444 -15.979719 -12.744814 -389.5466 0 800900 -389.54661 -389.54661 -2.663271 -2.8680667 -2.4218616 -2.6998846 -389.54661 0 801000 -389.54662 -389.54662 0.57960378 0.8875617 0.75649747 0.094752185 -389.54662 0 801100 -389.54662 -389.54662 -0.0064259037 0.16633251 0.59328292 -0.77889314 -389.54662 0 801200 -389.54662 -389.54662 0.0075220697 0.0057460602 0.0083554755 0.0084646734 -389.54662 0 801300 -389.54662 -389.54662 -2.1318139e-05 -0.00056932318 0.0013576217 -0.00085225289 -389.54662 0 801400 -389.54662 -389.54662 -1.2421642e-05 -1.6256225e-05 -1.0356466e-05 -1.0652235e-05 -389.54662 0 801500 -389.54662 -389.54662 -8.6640501e-09 -1.1970385e-07 6.4919578e-08 2.8792122e-08 -389.54662 0 801600 -389.54662 -389.54662 4.8626592e-09 1.1033375e-08 3.9227479e-09 -3.6814572e-10 -389.54662 0 801603 -389.54662 -389.54662 -1.7988235e-09 -2.6705218e-10 -3.7565816e-09 -1.3728368e-09 -389.54662 0 Loop time of 0.784382 on 1 procs for 865 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 = -389.544667616 -389.546619954 -389.546619954 Force two-norm initial, final = 0.436445 6.73284e-12 Force max component initial, final = 0.350507 4.51853e-12 Final line search alpha, max atom move = 1 4.51853e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66213 | 0.66213 | 0.66213 | 0.0 | 84.41 Neigh | 0.018902 | 0.018902 | 0.018902 | 0.0 | 2.41 Comm | 0.024015 | 0.024015 | 0.024015 | 0.0 | 3.06 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.13 Other | | 0.07813 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 39 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 : 801603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801603 -389.58663 -389.58663 -67.182915 -130.63342 62.783941 -133.69926 -389.58663 0 801700 -389.58721 -389.58721 -0.00078498749 -0.012027247 0.07583405 -0.066161766 -389.58721 0 801800 -389.58721 -389.58721 0.00017516649 0.0066484926 -0.0029648926 -0.0031581005 -389.58721 0 801900 -389.58721 -389.58721 -6.2544672e-05 2.6625564e-05 -4.4373035e-05 -0.00016988655 -389.58721 0 802000 -389.58721 -389.58721 1.1115436e-07 -5.7063663e-06 -5.4549743e-06 1.1494804e-05 -389.58721 0 802087 -389.58721 -389.58721 2.4328306e-08 2.7236798e-08 2.7014223e-08 1.8733897e-08 -389.58721 0 Loop time of 0.666424 on 1 procs for 484 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 = -389.586632523 -389.587213259 -389.587213259 Force two-norm initial, final = 0.251312 5.41508e-11 Force max component initial, final = 0.160848 3.27688e-11 Final line search alpha, max atom move = 1 3.27688e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55301 | 0.55301 | 0.55301 | 0.0 | 82.98 Neigh | 0.0062735 | 0.0062735 | 0.0062735 | 0.0 | 0.94 Comm | 0.012856 | 0.012856 | 0.012856 | 0.0 | 1.93 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.08 Other | | 0.09369 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 802087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802087 -389.60403 -389.60403 -2.3783721 -67.398008 66.986609 -6.7237172 -389.60403 0 802100 -389.60406 -389.60406 1.7003371 -1.0428628 1.1014253 5.0424488 -389.60406 0 802200 -389.60406 -389.60406 -0.0091658955 0.13817857 -0.15766868 -0.0080075767 -389.60406 0 802300 -389.60406 -389.60406 -0.0014413783 0.0056685919 -0.0013628902 -0.0086298366 -389.60406 0 802331 -389.60406 -389.60406 0.0013465949 -0.0023234826 0.0084141628 -0.0020508956 -389.60406 0 Loop time of 0.230333 on 1 procs for 244 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 = -389.604027724 -389.604064596 -389.604064596 Force two-norm initial, final = 0.116492 1.86329e-05 Force max component initial, final = 0.0810764 1.01206e-05 Final line search alpha, max atom move = 1 1.01206e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19668 | 0.19668 | 0.19668 | 0.0 | 85.39 Neigh | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.45 Comm | 0.0072513 | 0.0072513 | 0.0072513 | 0.0 | 3.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.14 Other | | 0.02499 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 802331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802331 -389.59907 -389.59907 30.262368 -25.441443 64.522294 51.706253 -389.59907 0 802400 -389.59911 -389.59911 -0.25581661 0.20874932 0.61839611 -1.5945953 -389.59911 0 802500 -389.59911 -389.59911 -0.0050437386 -0.007485476 -0.0039065278 -0.0037392119 -389.59911 0 802600 -389.59911 -389.59911 -7.7307332e-05 -3.123654e-05 -2.8458485e-05 -0.00017222697 -389.59911 0 802700 -389.59911 -389.59911 3.9894963e-06 4.3240851e-06 3.9636949e-06 3.6807089e-06 -389.59911 0 802800 -389.59911 -389.59911 5.8598703e-07 7.167724e-07 6.5473711e-07 3.8645156e-07 -389.59911 0 802900 -389.59911 -389.59911 -1.7764724e-09 -4.3827888e-09 -6.4241544e-11 -8.823868e-10 -389.59911 0 802910 -389.59911 -389.59911 -6.5123667e-09 -9.0280494e-10 -7.0041776e-09 -1.1630117e-08 -389.59911 0 Loop time of 0.520051 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599074747 -389.599111784 -389.599111784 Force two-norm initial, final = 0.105574 1.94215e-11 Force max component initial, final = 0.0776168 1.39903e-11 Final line search alpha, max atom move = 1 1.39903e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44561 | 0.44561 | 0.44561 | 0.0 | 85.69 Neigh | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.34 Comm | 0.01618 | 0.01618 | 0.01618 | 0.0 | 3.11 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.13 Other | | 0.05569 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 802910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802910 -389.57472 -389.57472 40.065595 -30.134309 69.344555 80.986537 -389.57472 0 803000 -389.5749 -389.5749 0.092460045 0.13545302 0.065872071 0.076055042 -389.5749 0 803100 -389.5749 -389.5749 0.025524228 0.027947723 0.022674168 0.025950792 -389.5749 0 803148 -389.5749 -389.5749 0.015041701 0.022052706 0.0083090948 0.014763303 -389.5749 0 Loop time of 0.226685 on 1 procs for 238 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 = -389.574719412 -389.574903653 -389.574903653 Force two-norm initial, final = 0.142112 3.72559e-05 Force max component initial, final = 0.097426 2.65327e-05 Final line search alpha, max atom move = 1 2.65327e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18521 | 0.18521 | 0.18521 | 0.0 | 81.70 Neigh | 0.010715 | 0.010715 | 0.010715 | 0.0 | 4.73 Comm | 0.0073524 | 0.0073524 | 0.0073524 | 0.0 | 3.24 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.13 Other | | 0.02308 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 803148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803148 -389.53717 -389.53717 23.646991 -76.021071 86.220606 60.741439 -389.53717 0 803200 -389.53744 -389.53744 -0.4098591 0.92160679 -1.6004176 -0.55076646 -389.53744 0 803300 -389.53744 -389.53744 0.030562955 0.025117164 0.034049043 0.032522658 -389.53744 0 803400 -389.53744 -389.53744 -0.002107507 -0.0027176321 -0.0023780067 -0.0012268822 -389.53744 0 803500 -389.53744 -389.53744 -5.0285004e-07 3.956675e-08 1.3615318e-08 -1.5617322e-06 -389.53744 0 803600 -389.53744 -389.53744 2.2683769e-09 -7.1578528e-09 7.3304801e-09 6.6325035e-09 -389.53744 0 803675 -389.53744 -389.53744 9.4249969e-10 4.8586201e-09 -2.4087521e-09 3.7763105e-10 -389.53744 0 Loop time of 0.644642 on 1 procs for 527 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 = -389.537166152 -389.537444341 -389.537444341 Force two-norm initial, final = 0.169291 1.26075e-11 Force max component initial, final = 0.103727 5.84604e-12 Final line search alpha, max atom move = 1 5.84604e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55475 | 0.55475 | 0.55475 | 0.0 | 86.06 Neigh | 0.0072341 | 0.0072341 | 0.0072341 | 0.0 | 1.12 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 2.37 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.06666 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803675 -389.4935 -389.4935 32.14034 -58.127974 96.330661 58.218332 -389.4935 0 803700 -389.49384 -389.49384 1.6394723 2.289869 1.3505089 1.2780391 -389.49384 0 803800 -389.49385 -389.49385 0.7982714 0.60627637 1.5368721 0.25166574 -389.49385 0 803900 -389.49385 -389.49385 0.1988843 0.49642414 0.12218608 -0.021957313 -389.49385 0 804000 -389.49385 -389.49385 0.020056723 0.012199267 0.043742225 0.0042286768 -389.49385 0 804100 -389.49385 -389.49385 0.00084154471 0.001210373 0.00045269909 0.00086156205 -389.49385 0 804200 -389.49385 -389.49385 4.429391e-08 9.6349478e-07 -8.9168641e-07 6.1073353e-08 -389.49385 0 804300 -389.49385 -389.49385 -2.4498935e-09 -5.0220157e-09 6.3389767e-10 -2.9615626e-09 -389.49385 0 804325 -389.49385 -389.49385 -8.6524679e-10 -2.1108703e-09 2.5987856e-10 -7.4474864e-10 -389.49385 0 Loop time of 0.699711 on 1 procs for 650 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 = -389.493503078 -389.493847041 -389.493847041 Force two-norm initial, final = 0.169157 3.82914e-12 Force max component initial, final = 0.115893 2.53988e-12 Final line search alpha, max atom move = 1 2.53988e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58149 | 0.58149 | 0.58149 | 0.0 | 83.10 Neigh | 0.0054059 | 0.0054059 | 0.0054059 | 0.0 | 0.77 Comm | 0.033989 | 0.033989 | 0.033989 | 0.0 | 4.86 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.11 Other | | 0.07791 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 804325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804325 -389.44929 -389.44929 95.164106 59.683086 97.604437 128.2048 -389.44929 0 804400 -389.44976 -389.44976 -0.47256893 -0.48504354 -0.029715641 -0.90294761 -389.44976 0 804500 -389.44976 -389.44976 0.02648906 -0.011969039 0.046902868 0.044533351 -389.44976 0 804600 -389.44976 -389.44976 0.010469779 -0.0034776935 0.044947001 -0.01005997 -389.44976 0 804700 -389.44977 -389.44977 -0.011130292 -0.010974241 -0.011056994 -0.01135964 -389.44977 0 804800 -389.44977 -389.44977 -0.0001381536 -0.00019024064 -0.0002419474 1.7727255e-05 -389.44977 0 804897 -389.44977 -389.44977 2.4396652e-07 2.4320824e-07 2.5770244e-07 2.3098887e-07 -389.44977 0 Loop time of 0.597943 on 1 procs for 572 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 = -389.449293666 -389.449765001 -389.449765001 Force two-norm initial, final = 0.221409 5.51949e-10 Force max component initial, final = 0.154246 3.10083e-10 Final line search alpha, max atom move = 1 3.10083e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5021 | 0.5021 | 0.5021 | 0.0 | 83.97 Neigh | 0.012913 | 0.012913 | 0.012913 | 0.0 | 2.16 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 4.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.12 Other | | 0.05322 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 804897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804897 -389.40907 -389.40907 218.4873 262.31387 99.063184 294.08483 -389.40907 0 804900 -389.40922 -389.40922 270.85803 253.26235 265.33223 293.97952 -389.40922 0 805000 -389.41005 -389.41005 1.5539492 -0.34051013 3.9270888 1.0752691 -389.41005 0 805100 -389.41005 -389.41005 -0.77569616 -2.320767 -0.26479991 0.2584784 -389.41005 0 805200 -389.41006 -389.41006 0.83747616 1.0231819 0.62191652 0.8673301 -389.41006 0 805300 -389.41006 -389.41006 -0.0017277255 -0.055713065 0.039627323 0.010902566 -389.41006 0 805400 -389.41006 -389.41006 0.00061232198 0.0020825863 -0.0010562497 0.00081062938 -389.41006 0 805500 -389.41006 -389.41006 2.4389682e-06 2.3189996e-06 2.53296e-06 2.4649451e-06 -389.41006 0 805600 -389.41006 -389.41006 3.3232545e-09 -5.7249202e-09 1.0148727e-08 5.5459564e-09 -389.41006 0 805700 -389.41006 -389.41006 -1.7521161e-09 4.3904991e-09 -2.1893533e-09 -7.457494e-09 -389.41006 0 805728 -389.41006 -389.41006 1.2800889e-08 1.8669415e-08 1.6289322e-08 3.44393e-09 -389.41006 0 Loop time of 0.847655 on 1 procs for 831 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 = -389.409066545 -389.410055121 -389.410055121 Force two-norm initial, final = 0.498004 3.03247e-11 Force max component initial, final = 0.353863 2.24652e-11 Final line search alpha, max atom move = 1 2.24652e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71776 | 0.71776 | 0.71776 | 0.0 | 84.68 Neigh | 0.022436 | 0.022436 | 0.022436 | 0.0 | 2.65 Comm | 0.024977 | 0.024977 | 0.024977 | 0.0 | 2.95 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.12 Other | | 0.0813 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 805728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805728 -389.37485 -389.37485 286.83795 342.3598 89.30756 428.84649 -389.37485 0 805800 -389.37626 -389.37626 -10.442733 -2.663673 6.9788301 -35.643355 -389.37626 0 805900 -389.3763 -389.3763 -0.52006391 0.1210271 -0.67022352 -1.0109953 -389.3763 0 806000 -389.3763 -389.3763 0.94882198 0.52731897 0.64419695 1.67495 -389.3763 0 806100 -389.3763 -389.3763 0.0029190883 -0.013180331 0.029631516 -0.0076939202 -389.3763 0 806200 -389.3763 -389.3763 0.000274255 -0.0021179928 0.0057174329 -0.0027766751 -389.3763 0 806269 -389.3763 -389.3763 -0.00017167566 0.00020800229 -0.00035656978 -0.00036645949 -389.3763 0 Loop time of 0.692574 on 1 procs for 541 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 = -389.374850022 -389.376303705 -389.376303705 Force two-norm initial, final = 0.675881 6.69353e-07 Force max component initial, final = 0.516161 4.41087e-07 Final line search alpha, max atom move = 1 4.41087e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57292 | 0.57292 | 0.57292 | 0.0 | 82.72 Neigh | 0.035993 | 0.035993 | 0.035993 | 0.0 | 5.20 Comm | 0.029864 | 0.029864 | 0.029864 | 0.0 | 4.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.09 Other | | 0.05303 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 806269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806269 -389.34826 -389.34826 267.27321 270.25972 58.286462 473.27346 -389.34826 0 806300 -389.34954 -389.34954 -24.704224 -13.45067 -19.697234 -40.964768 -389.34954 0 806400 -389.34968 -389.34968 -2.2073166 -2.4687874 -3.3863189 -0.76684332 -389.34968 0 806500 -389.34968 -389.34968 -3.0636169 -3.4739354 -2.9613731 -2.7555424 -389.34968 0 806600 -389.34968 -389.34968 -0.023859266 -0.081842642 -0.027415538 0.037680382 -389.34968 0 806700 -389.34968 -389.34968 -0.0011853638 4.3714452e-05 -0.0030440789 -0.00055572691 -389.34968 0 806800 -389.34968 -389.34968 -8.9463654e-07 3.437576e-06 -7.9569354e-06 1.8354497e-06 -389.34968 0 806900 -389.34968 -389.34968 1.0055073e-07 3.991287e-08 8.3568599e-08 1.7817071e-07 -389.34968 0 807000 -389.34968 -389.34968 1.8332196e-10 1.3306049e-08 2.4922913e-08 -3.7678996e-08 -389.34968 0 807001 -389.34968 -389.34968 -5.3643555e-09 -6.2718161e-09 -6.1994256e-09 -3.6218247e-09 -389.34968 0 Loop time of 0.730105 on 1 procs for 732 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348263695 -389.349681654 -389.349681654 Force two-norm initial, final = 0.664744 1.69399e-11 Force max component initial, final = 0.569844 7.55271e-12 Final line search alpha, max atom move = 1 7.55271e-12 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59058 | 0.59058 | 0.59058 | 0.0 | 80.89 Neigh | 0.045915 | 0.045915 | 0.045915 | 0.0 | 6.29 Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 3.08 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.12 Other | | 0.07007 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807001 -389.32933 -389.32933 197.90318 124.37351 23.217045 446.119 -389.32933 0 807100 -389.3304 -389.3304 0.39063051 -0.01129298 0.14282138 1.0403631 -389.3304 0 807200 -389.3304 -389.3304 -1.6364594 -2.2571078 -1.0456186 -1.6066519 -389.3304 0 807300 -389.33041 -389.33041 -0.21746392 0.17207945 -0.29498878 -0.52948241 -389.33041 0 807400 -389.33041 -389.33041 -0.11130268 -0.084579748 -0.1444815 -0.1048468 -389.33041 0 807500 -389.33041 -389.33041 -5.9763887e-05 0.00040035983 -0.00010926181 -0.00047038968 -389.33041 0 807600 -389.33041 -389.33041 -9.418313e-07 -6.8858285e-06 -3.5995936e-09 4.0639342e-06 -389.33041 0 807700 -389.33041 -389.33041 -3.8037816e-07 -3.6209554e-07 -3.5248439e-07 -4.2655456e-07 -389.33041 0 807800 -389.33041 -389.33041 1.4896226e-09 2.671062e-09 3.1100799e-09 -1.3122741e-09 -389.33041 0 807855 -389.33041 -389.33041 -2.4950744e-09 -2.4833567e-09 -3.394483e-09 -1.6073835e-09 -389.33041 0 Loop time of 1.00397 on 1 procs for 854 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 = -389.329327574 -389.330405153 -389.330405153 Force two-norm initial, final = 0.561419 7.64313e-12 Force max component initial, final = 0.537333 4.09051e-12 Final line search alpha, max atom move = 1 4.09051e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82398 | 0.82398 | 0.82398 | 0.0 | 82.07 Neigh | 0.037415 | 0.037415 | 0.037415 | 0.0 | 3.73 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 4.01 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.11 Other | | 0.101 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 807855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807855 -389.31663 -389.31663 108.07819 -45.02613 -13.256362 382.51707 -389.31663 0 807900 -389.31726 -389.31726 11.7028 16.263746 -1.492738 20.337391 -389.31726 0 808000 -389.31737 -389.31737 1.5325438 -4.2468033 5.715257 3.1291775 -389.31737 0 808100 -389.31739 -389.31739 3.5296862 0.38272306 7.2148673 2.9914682 -389.31739 0 808200 -389.31739 -389.31739 0.47267452 -0.84583557 -0.033571657 2.2974308 -389.31739 0 808300 -389.31739 -389.31739 -0.083012519 -0.078024324 -0.094129289 -0.076883945 -389.31739 0 808400 -389.31739 -389.31739 0.012554879 0.014882588 0.01119514 0.011586909 -389.31739 0 808500 -389.31739 -389.31739 -0.0098209553 -0.010775604 -0.0076447602 -0.011042502 -389.31739 0 808600 -389.31739 -389.31739 9.1893075e-05 9.592158e-05 2.9234827e-05 0.00015052282 -389.31739 0 808700 -389.31739 -389.31739 -2.6457168e-07 -2.1313912e-07 -2.9271301e-07 -2.878629e-07 -389.31739 0 808776 -389.31739 -389.31739 2.2293075e-09 -2.5641316e-09 5.7085401e-09 3.543514e-09 -389.31739 0 Loop time of 1.19833 on 1 procs for 921 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 = -389.31663202 -389.317390668 -389.317390668 Force two-norm initial, final = 0.466276 1.46676e-11 Force max component initial, final = 0.460846 6.87963e-12 Final line search alpha, max atom move = 1 6.87963e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91854 | 0.91854 | 0.91854 | 0.0 | 76.65 Neigh | 0.1287 | 0.1287 | 0.1287 | 0.0 | 10.74 Comm | 0.028127 | 0.028127 | 0.028127 | 0.0 | 2.35 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.08 Other | | 0.1218 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 808776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808776 -389.30892 -389.30892 28.794989 -183.86054 -41.832617 312.07813 -389.30892 0 808800 -389.30939 -389.30939 -16.704738 -10.913159 -19.464083 -19.736973 -389.30939 0 808900 -389.30946 -389.30946 0.90750787 7.0434653 16.677535 -20.998476 -389.30946 0 809000 -389.30949 -389.30949 -2.338387 -3.4988328 -4.146045 0.62971676 -389.30949 0 809100 -389.30949 -389.30949 0.063673304 -0.43584377 -0.59117815 1.2180418 -389.30949 0 809200 -389.30949 -389.30949 0.24015422 0.2072956 -0.03094763 0.54411468 -389.30949 0 809300 -389.30949 -389.30949 0.20302181 0.19319171 0.2276008 0.18827294 -389.30949 0 809400 -389.30949 -389.30949 -0.01706343 -0.12830143 0.025640397 0.051470742 -389.30949 0 809500 -389.30949 -389.30949 -0.3755699 -0.43446401 -0.34056083 -0.35168485 -389.30949 0 809600 -389.30949 -389.30949 4.8431059e-05 -0.00044633104 5.9474829e-05 0.00053214939 -389.30949 0 809700 -389.30949 -389.30949 -0.00015186442 -0.00012335128 -0.00015495318 -0.00017728879 -389.30949 0 809800 -389.30949 -389.30949 1.3160324e-07 -3.4226266e-07 1.2955768e-06 -5.5850445e-07 -389.30949 0 809863 -389.30949 -389.30949 2.9185875e-09 5.5459219e-09 -1.9727548e-09 5.1825954e-09 -389.30949 0 Loop time of 1.64813 on 1 procs for 1087 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 = -389.308917916 -389.30949122 -389.30949122 Force two-norm initial, final = 0.441313 1.78477e-11 Force max component initial, final = 0.376039 6.68514e-12 Final line search alpha, max atom move = 1 6.68514e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 81.71 Neigh | 0.076721 | 0.076721 | 0.076721 | 0.0 | 4.66 Comm | 0.05157 | 0.05157 | 0.05157 | 0.0 | 3.13 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.07 Other | | 0.1717 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 160 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 : 809863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809863 -389.3069 -389.3069 -4.7241427 -197.0669 -50.809072 233.70354 -389.3069 0 809900 -389.30724 -389.30724 0.31086604 -1.347554 0.36554219 1.9146099 -389.30724 0 810000 -389.30728 -389.30728 -1.724138 -0.84793823 -1.4039832 -2.9204925 -389.30728 0 810100 -389.30728 -389.30728 -0.00081650181 0.0012091376 -0.0019237479 -0.0017348951 -389.30728 0 810200 -389.30728 -389.30728 2.5901624e-05 -0.00060198212 1.4419509e-05 0.00066526748 -389.30728 0 810300 -389.30728 -389.30728 -1.032473e-08 9.4798716e-08 -7.727221e-08 -4.8500697e-08 -389.30728 0 810400 -389.30728 -389.30728 1.1924626e-09 3.0602535e-09 -5.8984105e-09 6.4155447e-09 -389.30728 0 810500 -389.30728 -389.30728 1.3213163e-10 3.5367787e-09 -3.3414866e-09 2.0110282e-10 -389.30728 0 810534 -389.30728 -389.30728 -9.7393016e-10 1.0962165e-10 -1.1279808e-09 -1.9034313e-09 -389.30728 0 Loop time of 0.747613 on 1 procs for 671 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 = -389.306895133 -389.307279758 -389.307279758 Force two-norm initial, final = 0.37578 2.9003e-12 Force max component initial, final = 0.281618 2.29277e-12 Final line search alpha, max atom move = 1 2.29277e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61133 | 0.61133 | 0.61133 | 0.0 | 81.77 Neigh | 0.018366 | 0.018366 | 0.018366 | 0.0 | 2.46 Comm | 0.067298 | 0.067298 | 0.067298 | 0.0 | 9.00 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.04984 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 810534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810534 -389.31182 -389.31182 -41.248594 -168.2297 -48.990425 93.474345 -389.31182 0 810600 -389.31208 -389.31208 -1.2335216 -0.52809596 -3.1221493 -0.050319467 -389.31208 0 810700 -389.31208 -389.31208 -0.66658385 -0.713764 -0.60625058 -0.67973698 -389.31208 0 810800 -389.31208 -389.31208 -0.030853402 -0.05606902 -0.017129318 -0.019361868 -389.31208 0 810900 -389.31208 -389.31208 -0.0047223545 -0.0047794713 -0.005108061 -0.0042795312 -389.31208 0 811000 -389.31208 -389.31208 5.8131179e-07 5.9069366e-07 5.9709944e-07 5.5614227e-07 -389.31208 0 811100 -389.31208 -389.31208 -2.970393e-08 -3.2895911e-08 -1.8810823e-08 -3.7405055e-08 -389.31208 0 811106 -389.31208 -389.31208 -2.3568407e-08 -1.8673051e-08 -2.8953375e-08 -2.3078795e-08 -389.31208 0 Loop time of 0.493875 on 1 procs for 572 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 = -389.311815613 -389.312077524 -389.312077524 Force two-norm initial, final = 0.24596 5.17075e-11 Force max component initial, final = 0.202725 3.48882e-11 Final line search alpha, max atom move = 1 3.48882e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 87.46 Neigh | 0.0044761 | 0.0044761 | 0.0044761 | 0.0 | 0.91 Comm | 0.014273 | 0.014273 | 0.014273 | 0.0 | 2.89 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.12 Other | | 0.04247 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 811106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811106 -389.32362 -389.32362 -60.97924 -121.13611 -48.459843 -13.341771 -389.32362 0 811200 -389.32395 -389.32395 -0.1421401 -0.0062443506 -0.047068891 -0.37310704 -389.32395 0 811300 -389.32395 -389.32395 -0.10308199 0.14036423 -0.1936297 -0.25598051 -389.32395 0 811400 -389.32395 -389.32395 -0.076017789 -0.011599761 0.0085303278 -0.22498393 -389.32395 0 811500 -389.32395 -389.32395 0.05581476 0.032672744 0.089595582 0.045175953 -389.32395 0 811600 -389.32395 -389.32395 3.5243139e-05 2.9341162e-05 2.1741483e-05 5.4646773e-05 -389.32395 0 811700 -389.32395 -389.32395 -6.293182e-06 -6.047137e-06 -6.4611235e-06 -6.3712856e-06 -389.32395 0 811800 -389.32395 -389.32395 8.0756103e-08 8.6834315e-08 8.0330343e-08 7.5103652e-08 -389.32395 0 811836 -389.32395 -389.32395 -1.1821464e-08 -1.3004238e-08 -1.2694825e-08 -9.7653284e-09 -389.32395 0 Loop time of 0.568998 on 1 procs for 730 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 = -389.323617251 -389.323953211 -389.323953211 Force two-norm initial, final = 0.170226 3.88151e-11 Force max component initial, final = 0.145966 1.56702e-11 Final line search alpha, max atom move = 1 1.56702e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48678 | 0.48678 | 0.48678 | 0.0 | 85.55 Neigh | 0.0066435 | 0.0066435 | 0.0066435 | 0.0 | 1.17 Comm | 0.019133 | 0.019133 | 0.019133 | 0.0 | 3.36 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.12 Other | | 0.0556 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 811836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811836 -389.33956 -389.33956 -80.759566 -114.06323 -48.065475 -80.149988 -389.33956 0 811900 -389.33996 -389.33996 -1.1069096 -0.77142995 -1.4448241 -1.1044748 -389.33996 0 812000 -389.33996 -389.33996 -2.2359659 0.3756836 -4.0677985 -3.0157827 -389.33996 0 812100 -389.33996 -389.33996 -0.095629872 -0.11351225 -0.090511217 -0.082866151 -389.33996 0 812200 -389.33996 -389.33996 -0.094731339 -0.40554534 -0.02074681 0.14209813 -389.33996 0 812300 -389.33996 -389.33996 -7.4850333e-06 0.0039572071 -8.2246224e-05 -0.0038974159 -389.33996 0 812400 -389.33996 -389.33996 3.2085283e-06 -9.9337805e-06 -3.9521156e-05 5.9080521e-05 -389.33996 0 812500 -389.33996 -389.33996 2.3976476e-08 -2.8193669e-08 -4.7450081e-08 1.4757318e-07 -389.33996 0 812600 -389.33996 -389.33996 -9.9960387e-09 -2.0890711e-08 -1.5722849e-08 6.6254438e-09 -389.33996 0 812700 -389.33996 -389.33996 -1.6934454e-09 6.882243e-10 -6.2055486e-09 4.3698803e-10 -389.33996 0 812748 -389.33996 -389.33996 1.3806209e-09 3.0973507e-10 2.5494875e-09 1.2826403e-09 -389.33996 0 Loop time of 0.797621 on 1 procs for 912 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 = -389.339560418 -389.33996191 -389.33996191 Force two-norm initial, final = 0.187916 3.66528e-12 Force max component initial, final = 0.137426 3.071e-12 Final line search alpha, max atom move = 1 3.071e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67409 | 0.67409 | 0.67409 | 0.0 | 84.51 Neigh | 0.012327 | 0.012327 | 0.012327 | 0.0 | 1.55 Comm | 0.023478 | 0.023478 | 0.023478 | 0.0 | 2.94 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.11 Other | | 0.08664 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 812748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812748 -389.35366 -389.35366 -73.741886 -88.885228 -40.777026 -91.563404 -389.35366 0 812800 -389.35392 -389.35392 -7.7347838 0.47070505 3.2158134 -26.89087 -389.35392 0 812900 -389.35394 -389.35394 -1.0404858 -0.3388231 -2.0092269 -0.77340739 -389.35394 0 813000 -389.35394 -389.35394 -0.99667768 -0.00020415028 -1.4833086 -1.5065203 -389.35394 0 813100 -389.35394 -389.35394 -0.027452518 0.15402538 -0.45371564 0.21733271 -389.35394 0 813200 -389.35394 -389.35394 -0.0077814995 -0.0064277873 -0.0096856588 -0.0072310524 -389.35394 0 813300 -389.35394 -389.35394 7.8821971e-06 4.1214617e-06 1.163479e-05 7.8903396e-06 -389.35394 0 813400 -389.35394 -389.35394 -3.401238e-07 -1.447203e-06 2.4218794e-07 1.8464369e-07 -389.35394 0 813500 -389.35394 -389.35394 1.4153454e-09 3.8774417e-09 2.2804067e-09 -1.9118122e-09 -389.35394 0 813558 -389.35394 -389.35394 1.3361467e-09 1.4876243e-09 1.4259329e-09 1.0948828e-09 -389.35394 0 Loop time of 1.1559 on 1 procs for 810 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353661261 -389.353944524 -389.353944524 Force two-norm initial, final = 0.168239 3.84958e-12 Force max component initial, final = 0.110299 1.79184e-12 Final line search alpha, max atom move = 1 1.79184e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95597 | 0.95597 | 0.95597 | 0.0 | 82.70 Neigh | 0.043614 | 0.043614 | 0.043614 | 0.0 | 3.77 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 1.94 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.1329 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 104 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 : 813558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813558 -389.35956 -389.35956 -15.426701 6.4160392 -25.632809 -27.063332 -389.35956 0 813600 -389.35958 -389.35958 -1.0977639 -3.5636235 -1.3978593 1.6681911 -389.35958 0 813700 -389.35958 -389.35958 -0.63182606 -0.41866081 -0.65743928 -0.81937807 -389.35958 0 813800 -389.35958 -389.35958 -0.46221898 -0.19983272 -0.37399172 -0.8128325 -389.35958 0 813900 -389.35958 -389.35958 -0.34698094 -0.42858222 -0.37912717 -0.23323342 -389.35958 0 814000 -389.35958 -389.35958 -0.00033142571 0.0001713338 -0.00060833882 -0.0005572721 -389.35958 0 814100 -389.35958 -389.35958 -4.2355953e-05 -0.00030790809 6.1691977e-05 0.00011914825 -389.35958 0 814112 -389.35958 -389.35958 2.3486188e-07 -0.00015883456 7.5806175e-05 8.3732973e-05 -389.35958 0 Loop time of 0.428253 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 = -389.359556527 -389.359578489 -389.359578489 Force two-norm initial, final = 0.0473011 2.37681e-07 Force max component initial, final = 0.0325961 1.91293e-07 Final line search alpha, max atom move = 1 1.91293e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36562 | 0.36562 | 0.36562 | 0.0 | 85.37 Neigh | 0.0049872 | 0.0049872 | 0.0049872 | 0.0 | 1.16 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 3.14 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.04358 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 814112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814112 -389.35322 -389.35322 40.60868 93.575313 -18.290533 46.541259 -389.35322 0 814200 -389.3533 -389.3533 0.15423612 0.36025935 0.078948907 0.023500109 -389.3533 0 814300 -389.3533 -389.3533 -0.019314359 -0.01764782 -0.037461029 -0.0028342271 -389.3533 0 814400 -389.3533 -389.3533 0.00024318514 0.00025706305 0.00029557526 0.00017691713 -389.3533 0 814466 -389.3533 -389.3533 8.7766305e-08 -3.3456107e-06 -2.5920572e-07 3.8681153e-06 -389.3533 0 Loop time of 0.418406 on 1 procs for 354 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.35321749 -389.35329676 -389.35329676 Force two-norm initial, final = 0.130075 1.59184e-08 Force max component initial, final = 0.112701 4.65879e-09 Final line search alpha, max atom move = 0.5 2.3294e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36962 | 0.36962 | 0.36962 | 0.0 | 88.34 Neigh | 0.0049598 | 0.0049598 | 0.0049598 | 0.0 | 1.19 Comm | 0.0086203 | 0.0086203 | 0.0086203 | 0.0 | 2.06 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.08 Other | | 0.03482 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 814466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814466 -389.3331 -389.3331 87.847109 158.58391 -7.854208 112.81163 -389.3331 0 814500 -389.33354 -389.33354 -25.138691 -24.898888 -24.406093 -26.111094 -389.33354 0 814600 -389.33358 -389.33358 0.092478996 0.16971763 -0.043854964 0.15157432 -389.33358 0 814700 -389.33358 -389.33358 -0.070720808 0.058132105 -0.17230254 -0.09799199 -389.33358 0 814800 -389.33358 -389.33358 -0.012754961 0.021661678 -0.027340495 -0.032586066 -389.33358 0 814900 -389.33358 -389.33358 -0.00041268106 -0.00046483398 -0.00042295255 -0.00035025665 -389.33358 0 815000 -389.33358 -389.33358 8.8281711e-07 -1.9775074e-05 -3.4306995e-05 5.673052e-05 -389.33358 0 815100 -389.33358 -389.33358 1.7446197e-08 1.0460569e-07 4.6265446e-08 -9.8532548e-08 -389.33358 0 815140 -389.33358 -389.33358 -8.1177906e-09 -1.1026936e-08 3.8205585e-09 -1.7146994e-08 -389.33358 0 Loop time of 0.610103 on 1 procs for 674 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 = -389.333099387 -389.33358174 -389.33358174 Force two-norm initial, final = 0.242794 4.17854e-11 Force max component initial, final = 0.191013 2.06536e-11 Final line search alpha, max atom move = 1 2.06536e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51552 | 0.51552 | 0.51552 | 0.0 | 84.50 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 4.48 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 2.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.04945 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 68 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 : 815140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815140 -389.29854 -389.29854 116.04083 179.78852 5.6903744 162.64358 -389.29854 0 815200 -389.29965 -389.29965 -9.1867132 -11.537967 -16.410733 0.38856107 -389.29965 0 815300 -389.29966 -389.29966 0.63513267 0.35544385 1.502525 0.047429205 -389.29966 0 815400 -389.29966 -389.29966 0.29866328 0.30016231 0.24302268 0.35280485 -389.29966 0 815500 -389.29966 -389.29966 -0.22660958 -0.044439831 -0.91586358 0.28047468 -389.29966 0 815600 -389.29966 -389.29966 0.0011943779 8.2304165e-05 0.0042134569 -0.00071262741 -389.29966 0 815700 -389.29966 -389.29966 2.6483434e-05 3.6526184e-05 -3.3229243e-05 7.615336e-05 -389.29966 0 815800 -389.29966 -389.29966 -2.9618888e-06 -2.4830512e-06 -2.9513287e-06 -3.4512865e-06 -389.29966 0 815844 -389.29966 -389.29966 4.0040445e-08 -1.8601049e-07 6.2329892e-08 2.4380193e-07 -389.29966 0 Loop time of 0.708868 on 1 procs for 704 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298539086 -389.299662746 -389.299662746 Force two-norm initial, final = 0.310073 1.58956e-09 Force max component initial, final = 0.216594 3.15647e-10 Final line search alpha, max atom move = 1 3.15647e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55761 | 0.55761 | 0.55761 | 0.0 | 78.66 Neigh | 0.032212 | 0.032212 | 0.032212 | 0.0 | 4.54 Comm | 0.04982 | 0.04982 | 0.04982 | 0.0 | 7.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.09 Other | | 0.06845 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 815844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815844 -389.24833 -389.24833 140.6967 171.2924 31.793213 219.00448 -389.24833 0 815900 -389.25056 -389.25056 0.56739827 -7.1350278 -6.5218768 15.359099 -389.25056 0 816000 -389.25059 -389.25059 -0.063334113 -0.045341908 -0.071266097 -0.073394333 -389.25059 0 816100 -389.25059 -389.25059 0.00027842473 0.00029039236 0.0004724119 7.2469921e-05 -389.25059 0 816104 -389.25059 -389.25059 0.00074636131 -0.021055628 0.0033259657 0.019968746 -389.25059 0 Loop time of 0.221063 on 1 procs for 260 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 = -389.248330869 -389.250588753 -389.250588753 Force two-norm initial, final = 0.372811 3.55586e-05 Force max component initial, final = 0.263901 2.53787e-05 Final line search alpha, max atom move = 1 2.53787e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17553 | 0.17553 | 0.17553 | 0.0 | 79.40 Neigh | 0.016567 | 0.016567 | 0.016567 | 0.0 | 7.49 Comm | 0.0074577 | 0.0074577 | 0.0074577 | 0.0 | 3.37 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.11 Other | | 0.02121 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 816104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816104 -389.18295 -389.18295 118.90908 91.212426 49.870198 215.64462 -389.18295 0 816200 -389.186 -389.186 1.0450767 0.70456311 2.0286787 0.40198833 -389.186 0 816300 -389.186 -389.186 1.6367932 0.6090502 1.5877509 2.7135784 -389.186 0 816400 -389.186 -389.186 0.79890131 1.4781558 0.39724704 0.52130109 -389.186 0 816500 -389.186 -389.186 0.14181743 0.37449817 0.34337719 -0.29242307 -389.186 0 816600 -389.186 -389.186 0.036019008 -0.027581677 0.071345835 0.064292866 -389.186 0 816700 -389.186 -389.186 -0.0015262469 -0.0016929286 -0.001500645 -0.0013851671 -389.186 0 816800 -389.186 -389.186 0.00049680059 0.00014834911 0.00085574299 0.00048630967 -389.186 0 816900 -389.186 -389.186 2.0795648e-09 3.5546224e-08 -1.181019e-07 8.8794372e-08 -389.186 0 817000 -389.186 -389.186 5.129482e-09 1.9438148e-09 6.074196e-09 7.3704351e-09 -389.186 0 817002 -389.186 -389.186 2.9056666e-09 1.0325048e-08 -8.8584988e-09 7.2504507e-09 -389.186 0 Loop time of 1.02042 on 1 procs for 898 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 = -389.182953902 -389.186004638 -389.186004638 Force two-norm initial, final = 0.349897 1.92515e-11 Force max component initial, final = 0.259922 1.2449e-11 Final line search alpha, max atom move = 1 1.2449e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85875 | 0.85875 | 0.85875 | 0.0 | 84.16 Neigh | 0.022031 | 0.022031 | 0.022031 | 0.0 | 2.16 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 2.21 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.08 Other | | 0.1161 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 817002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817002 -389.10287 -389.10287 90.182862 -5.9448518 63.308545 213.18489 -389.10287 0 817100 -389.10642 -389.10642 0.081519295 -0.28096389 -0.022087456 0.54760923 -389.10642 0 817200 -389.10642 -389.10642 0.34332458 0.37439568 0.25332998 0.40224809 -389.10642 0 817300 -389.10642 -389.10642 0.0056890497 -0.0035170616 0.00067373686 0.019910474 -389.10642 0 817400 -389.10642 -389.10642 -4.3979234e-05 -0.00028569131 -0.00027584947 0.00042960308 -389.10642 0 817500 -389.10642 -389.10642 4.6483818e-08 6.3727899e-08 4.4670557e-08 3.1052998e-08 -389.10642 0 817600 -389.10642 -389.10642 4.8373688e-08 5.6987962e-08 9.2717492e-08 -4.5843882e-09 -389.10642 0 817648 -389.10642 -389.10642 2.0754291e-09 -8.3409846e-09 -4.4485269e-09 1.9015799e-08 -389.10642 0 Loop time of 0.743962 on 1 procs for 646 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 = -389.102865429 -389.106423885 -389.106423885 Force two-norm initial, final = 0.346443 2.5898e-11 Force max component initial, final = 0.257013 2.2925e-11 Final line search alpha, max atom move = 1 2.2925e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55134 | 0.55134 | 0.55134 | 0.0 | 74.11 Neigh | 0.064579 | 0.064579 | 0.064579 | 0.0 | 8.68 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 4.86 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.017263 | 0.017263 | 0.017263 | 0.0 | 2.32 Other | | 0.07453 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817648 -389.01152 -389.01152 119.6998 -32.002288 85.138677 305.96302 -389.01152 0 817700 -389.01596 -389.01596 6.4810717 3.7649631 9.3579947 6.3202574 -389.01596 0 817800 -389.016 -389.016 -0.32944607 1.9211896 -1.2645401 -1.6449877 -389.016 0 817900 -389.016 -389.016 -0.027389353 -0.3175724 0.017917757 0.21748658 -389.016 0 818000 -389.016 -389.016 0.29341728 0.22992309 0.44366708 0.20666169 -389.016 0 818100 -389.016 -389.016 0.021657574 0.025401961 0.013510095 0.026060665 -389.016 0 818200 -389.016 -389.016 0.0050195467 -0.002365943 0.025192512 -0.0077679289 -389.016 0 818300 -389.016 -389.016 0.0017276741 0.0022650629 0.0017294017 0.0011885577 -389.016 0 818400 -389.016 -389.016 -2.2229893e-06 -2.2031157e-06 -2.2280656e-06 -2.2377866e-06 -389.016 0 818500 -389.016 -389.016 6.7974412e-09 -1.8900915e-09 4.0763786e-08 -1.8481371e-08 -389.016 0 818543 -389.016 -389.016 -5.5580336e-11 7.888896e-10 6.0460686e-10 -1.5602375e-09 -389.016 0 Loop time of 0.675916 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 = -389.011522215 -389.016003813 -389.016003813 Force two-norm initial, final = 0.453541 3.06329e-12 Force max component initial, final = 0.368933 1.88127e-12 Final line search alpha, max atom move = 1 1.88127e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57008 | 0.57008 | 0.57008 | 0.0 | 84.34 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 2.48 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 3.30 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.12 Other | | 0.06577 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 818543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818543 -388.91673 -388.91673 175.86468 8.6148891 95.688395 423.29077 -388.91673 0 818600 -388.92192 -388.92192 -10.648108 23.545542 -35.874878 -19.614988 -388.92192 0 818700 -388.92201 -388.92201 5.3772701 0.19107133 7.6771365 8.2636025 -388.92201 0 818800 -388.92201 -388.92201 0.033077766 0.200075 -0.36180142 0.26095972 -388.92201 0 818900 -388.92201 -388.92201 -0.00078097558 0.0035187673 0.0085849254 -0.014446619 -388.92201 0 819000 -388.92201 -388.92201 -5.7539484e-05 1.6444044e-06 0.00012055096 -0.00029481382 -388.92201 0 819100 -388.92201 -388.92201 -2.5622295e-09 -7.9348255e-10 -1.9584529e-08 1.2691323e-08 -388.92201 0 819185 -388.92201 -388.92201 -4.0169238e-09 -5.9739783e-10 -4.9532794e-09 -6.5000942e-09 -388.92201 0 Loop time of 0.627479 on 1 procs for 642 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91673314 -388.922008563 -388.922008563 Force two-norm initial, final = 0.577971 1.06859e-11 Force max component initial, final = 0.510542 7.83949e-12 Final line search alpha, max atom move = 1 7.83949e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48143 | 0.48143 | 0.48143 | 0.0 | 76.73 Neigh | 0.03867 | 0.03867 | 0.03867 | 0.0 | 6.16 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 2.84 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.10 Other | | 0.0888 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 819185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819185 -388.82621 -388.82621 209.46726 43.337776 91.759461 493.30454 -388.82621 0 819200 -388.83099 -388.83099 -1.734164 -85.178275 27.139638 52.836145 -388.83099 0 819300 -388.83188 -388.83188 -0.017185661 0.1661072 -0.29541441 0.077750229 -388.83188 0 819400 -388.83189 -388.83189 1.0433637 -2.0628133 3.1199404 2.072964 -388.83189 0 819500 -388.83189 -388.83189 0.0066763895 0.013082425 0.00065449439 0.0062922487 -388.83189 0 819600 -388.83189 -388.83189 1.9788246e-05 -0.00028018792 0.0006727155 -0.00033316284 -388.83189 0 819631 -388.83189 -388.83189 -0.00026910063 -0.00022754742 -0.000199358 -0.00038039646 -388.83189 0 Loop time of 0.387398 on 1 procs for 446 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 = -388.826206486 -388.831886832 -388.831886832 Force two-norm initial, final = 0.652336 5.91482e-07 Force max component initial, final = 0.595225 4.5896e-07 Final line search alpha, max atom move = 1 4.5896e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30446 | 0.30446 | 0.30446 | 0.0 | 78.59 Neigh | 0.03441 | 0.03441 | 0.03441 | 0.0 | 8.88 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 3.33 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.11 Other | | 0.03513 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 819631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819631 -388.82726 -388.82726 87.99404 19.676152 81.360817 162.94515 -388.82726 0 819700 -388.82753 -388.82753 -19.456228 -25.246949 -17.49588 -15.625854 -388.82753 0 819800 -388.82754 -388.82754 -0.19477606 0.046613724 -1.8395178 1.2085758 -388.82754 0 819900 -388.82755 -388.82755 -0.39965479 1.0876101 -0.93453207 -1.3520424 -388.82755 0 820000 -388.82755 -388.82755 -0.59120933 -0.61318624 -0.62524725 -0.53519451 -388.82755 0 820100 -388.82755 -388.82755 0.024131883 2.4739166e-05 0.041006717 0.031364192 -388.82755 0 820109 -388.82755 -388.82755 0.024033193 0.025476699 0.01935689 0.027265989 -388.82755 0 Loop time of 0.391312 on 1 procs for 478 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 = -388.827256986 -388.827545295 -388.827545295 Force two-norm initial, final = 0.224502 5.13835e-05 Force max component initial, final = 0.196709 3.29155e-05 Final line search alpha, max atom move = 1 3.29155e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31969 | 0.31969 | 0.31969 | 0.0 | 81.70 Neigh | 0.019156 | 0.019156 | 0.019156 | 0.0 | 4.90 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.48 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.11 Other | | 0.0383 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 820109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820109 -388.74251 -388.74251 217.61455 60.904304 108.43691 483.50245 -388.74251 0 820200 -388.74793 -388.74793 12.480201 35.001546 -9.8083116 12.247369 -388.74793 0 820300 -388.748 -388.748 -1.1585577 2.8043564 -0.26123567 -6.0187938 -388.748 0 820400 -388.748 -388.748 -0.29188329 -0.53959757 -1.1821847 0.84613237 -388.748 0 820500 -388.748 -388.748 0.12955699 -0.10068231 0.30355406 0.1857992 -388.748 0 820600 -388.748 -388.748 0.16812117 0.084936822 0.1575031 0.26192358 -388.748 0 820700 -388.748 -388.748 -0.015422406 -0.0073563324 -0.018781217 -0.02012967 -388.748 0 820800 -388.748 -388.748 0.00022754813 0.00029824759 8.6047983e-05 0.00029834881 -388.748 0 820900 -388.748 -388.748 1.063263e-07 -4.1743421e-08 1.7824994e-07 1.8247236e-07 -388.748 0 821000 -388.748 -388.748 5.9030073e-09 1.4225693e-08 1.4246631e-09 2.0586658e-09 -388.748 0 821100 -388.748 -388.748 -5.2233858e-11 9.6829557e-10 3.1881388e-10 -1.443811e-09 -388.748 0 821140 -388.748 -388.748 3.3378618e-09 4.2909143e-09 4.0193008e-09 1.7033704e-09 -388.748 0 Loop time of 1.08733 on 1 procs for 1031 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 = -388.742509779 -388.747998155 -388.747998155 Force two-norm initial, final = 0.642577 7.57982e-12 Force max component initial, final = 0.583787 5.18408e-12 Final line search alpha, max atom move = 1 5.18408e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93342 | 0.93342 | 0.93342 | 0.0 | 85.85 Neigh | 0.045511 | 0.045511 | 0.045511 | 0.0 | 4.19 Comm | 0.027675 | 0.027675 | 0.027675 | 0.0 | 2.55 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.10 Other | | 0.07947 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 821140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821140 -388.675 -388.675 214.53878 85.600211 86.759698 471.25643 -388.675 0 821200 -388.68096 -388.68096 22.972464 -5.7731421 -14.780386 89.470921 -388.68096 0 821300 -388.68123 -388.68123 4.4463491 4.8413248 13.182991 -4.6852685 -388.68123 0 821400 -388.68124 -388.68124 1.7610265 3.5163665 1.3204472 0.44626574 -388.68124 0 821500 -388.68124 -388.68124 0.35317283 0.33422133 0.86122113 -0.13592398 -388.68124 0 821600 -388.68124 -388.68124 0.10659756 0.16884591 0.1317274 0.019219378 -388.68124 0 821700 -388.68124 -388.68124 0.00075478496 -0.0026847782 0.0027535979 0.0021955352 -388.68124 0 821800 -388.68124 -388.68124 0.00052153213 0.00040583201 0.00081849216 0.00034027222 -388.68124 0 821900 -388.68124 -388.68124 5.8503286e-05 5.7987924e-05 8.977308e-05 2.7748853e-05 -388.68124 0 822000 -388.68124 -388.68124 -4.9343513e-08 -2.8534201e-08 -3.5288093e-08 -8.4208244e-08 -388.68124 0 822010 -388.68124 -388.68124 -1.6072025e-07 -2.6981917e-07 -3.3815465e-07 1.2581306e-07 -388.68124 0 Loop time of 1.27746 on 1 procs for 870 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 = -388.674997536 -388.681241067 -388.681241067 Force two-norm initial, final = 0.625609 5.45398e-10 Force max component initial, final = 0.569302 4.08806e-10 Final line search alpha, max atom move = 1 4.08806e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84057 | 0.84057 | 0.84057 | 0.0 | 65.80 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 18.01 Comm | 0.060194 | 0.060194 | 0.060194 | 0.0 | 4.71 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.08 Other | | 0.1454 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 210 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 : 822010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822010 -388.62745 -388.62745 275.49853 221.26184 106.34977 498.88399 -388.62745 0 822100 -388.63618 -388.63618 23.880316 21.673416 25.051544 24.915988 -388.63618 0 822200 -388.63639 -388.63639 0.072464407 -0.20359187 -0.080783001 0.5017681 -388.63639 0 822300 -388.6364 -388.6364 -0.073684904 -0.24456712 -0.35939109 0.38290349 -388.6364 0 822400 -388.6364 -388.6364 -0.044336532 -0.38306485 0.41473185 -0.1646766 -388.6364 0 822500 -388.6364 -388.6364 0.073993049 0.081858954 0.045852413 0.094267781 -388.6364 0 822600 -388.6364 -388.6364 -0.0017819084 -0.0015371946 -0.0030896692 -0.0007188613 -388.6364 0 822700 -388.6364 -388.6364 2.1451035e-07 7.9951111e-07 1.7216906e-07 -3.281491e-07 -388.6364 0 822800 -388.6364 -388.6364 -5.1251318e-09 -1.8178564e-07 7.3628344e-08 9.2781901e-08 -388.6364 0 822900 -388.6364 -388.6364 -7.0775085e-09 -1.2435022e-08 -6.1209401e-09 -2.6765634e-09 -388.6364 0 823000 -388.6364 -388.6364 -6.1489905e-09 -1.238282e-08 4.1536498e-10 -6.4795164e-09 -388.6364 0 823012 -388.6364 -388.6364 3.3712672e-10 8.437754e-11 -7.9125535e-10 1.718258e-09 -388.6364 0 Loop time of 0.940755 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627446401 -388.636395586 -388.636395586 Force two-norm initial, final = 0.703964 4.13661e-12 Force max component initial, final = 0.603088 2.07715e-12 Final line search alpha, max atom move = 1 2.07715e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7647 | 0.7647 | 0.7647 | 0.0 | 81.29 Neigh | 0.047024 | 0.047024 | 0.047024 | 0.0 | 5.00 Comm | 0.031225 | 0.031225 | 0.031225 | 0.0 | 3.32 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.03 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.13 Other | | 0.09632 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 Neighbor list builds = 99 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 : 823012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823012 -388.60845 -388.60845 298.20054 341.11776 132.18236 421.30149 -388.60845 0 823100 -388.61504 -388.61504 -4.7130937 -21.715532 -23.529029 31.10528 -388.61504 0 823200 -388.61543 -388.61543 -2.4670373 -2.2599856 -2.0272091 -3.1139171 -388.61543 0 823300 -388.61544 -388.61544 -3.8104417 -3.1250718 -5.0915111 -3.2147422 -388.61544 0 823400 -388.61545 -388.61545 -2.5615275 -2.8717086 -2.6765171 -2.1363566 -388.61545 0 823500 -388.61545 -388.61545 -0.29473747 -0.40668853 -0.29375835 -0.18376554 -388.61545 0 823600 -388.61545 -388.61545 -1.1489073 -1.7207214 -0.63770546 -1.0882952 -388.61545 0 823700 -388.61545 -388.61545 -0.26022261 -0.23065584 -0.32157976 -0.22843223 -388.61545 0 823800 -388.61545 -388.61545 -0.011737192 -0.05085059 -0.044384489 0.060023504 -388.61545 0 823900 -388.61545 -388.61545 0.023014001 0.026400844 0.037210157 0.0054310016 -388.61545 0 824000 -388.61545 -388.61545 -0.0024618214 -0.0021964405 -0.0025449352 -0.0026440885 -388.61545 0 824100 -388.61545 -388.61545 -1.1060646e-06 -4.3819963e-05 6.2849716e-05 -2.2347947e-05 -388.61545 0 824169 -388.61545 -388.61545 -4.4708377e-08 -8.8634156e-07 1.0860592e-06 -3.3384275e-07 -388.61545 0 Loop time of 1.15091 on 1 procs for 1157 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 = -388.608448674 -388.615454978 -388.615454978 Force two-norm initial, final = 0.694964 1.79599e-09 Force max component initial, final = 0.509863 1.31611e-09 Final line search alpha, max atom move = 1 1.31611e-09 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95144 | 0.95144 | 0.95144 | 0.0 | 82.67 Neigh | 0.068349 | 0.068349 | 0.068349 | 0.0 | 5.94 Comm | 0.039421 | 0.039421 | 0.039421 | 0.0 | 3.43 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.10 Other | | 0.09035 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15383 Ave neighs/atom = 132.612 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 : 824169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824169 -388.60589 -388.60589 256.41766 345.16291 118.44443 305.64562 -388.60589 0 824200 -388.60864 -388.60864 0.24152755 -44.502952 10.548241 34.679294 -388.60864 0 824300 -388.60924 -388.60924 13.729668 16.871753 39.107894 -14.790644 -388.60924 0 824400 -388.60931 -388.60931 2.9381583 1.15011 -0.068694423 7.7330594 -388.60931 0 824500 -388.60932 -388.60932 -0.0098402169 1.4066459 0.39463017 -1.8307967 -388.60932 0 824600 -388.60932 -388.60932 -1.3167196 -1.1362288 -1.2103581 -1.6035719 -388.60932 0 824700 -388.60932 -388.60932 -0.62818979 -0.75918429 -0.69373002 -0.43165508 -388.60932 0 824800 -388.60932 -388.60932 -0.19354767 0.013344544 -0.12907897 -0.4649086 -388.60932 0 824900 -388.60932 -388.60932 0.050914284 0.0051040464 0.16132127 -0.013682467 -388.60932 0 825000 -388.60932 -388.60932 0.032921745 0.028617256 0.03780298 0.032344999 -388.60932 0 825100 -388.60932 -388.60932 0.0086049223 0.006749077 0.010932884 0.0081328063 -388.60932 0 825200 -388.60932 -388.60932 0.00015209511 0.00016502979 0.00014364921 0.00014760634 -388.60932 0 825208 -388.60932 -388.60932 -4.6442709e-07 6.8197594e-06 7.4177489e-06 -1.563079e-05 -388.60932 0 Loop time of 0.94356 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 = -388.605893038 -388.609319462 -388.609319462 Force two-norm initial, final = 0.586661 1.32133e-07 Force max component initial, final = 0.418199 2.89231e-08 Final line search alpha, max atom move = 1 2.89231e-08 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69775 | 0.69775 | 0.69775 | 0.0 | 73.95 Neigh | 0.12739 | 0.12739 | 0.12739 | 0.0 | 13.50 Comm | 0.033043 | 0.033043 | 0.033043 | 0.0 | 3.50 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.11 Other | | 0.08413 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15375 ave 15375 max 15375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15375 Ave neighs/atom = 132.543 Neighbor list builds = 292 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 : 825208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825208 -388.60724 -388.60724 155.69422 239.3547 67.579583 160.14838 -388.60724 0 825300 -388.60814 -388.60814 0.30665513 0.78172026 0.39319865 -0.25495351 -388.60814 0 825400 -388.60815 -388.60815 -0.82991436 -0.81179591 -1.7418824 0.06393527 -388.60815 0 825500 -388.60815 -388.60815 0.073532407 0.27267443 -1.2418711 1.1897938 -388.60815 0 825600 -388.60815 -388.60815 -0.15202898 1.0561269 -0.75035099 -0.76186286 -388.60815 0 825700 -388.60815 -388.60815 0.0010623846 -0.0023860941 -0.0032050275 0.0087782755 -388.60815 0 825800 -388.60815 -388.60815 0.00114742 0.0012737375 0.0012798104 0.00088871222 -388.60815 0 825900 -388.60815 -388.60815 -0.00029526765 -0.00029666578 -0.00029511297 -0.00029402422 -388.60815 0 826000 -388.60815 -388.60815 2.5132509e-05 3.0494945e-05 1.7551166e-05 2.7351415e-05 -388.60815 0 826100 -388.60815 -388.60815 2.7757185e-07 -8.0215879e-08 4.9629981e-07 4.1663163e-07 -388.60815 0 826200 -388.60815 -388.60815 -4.413851e-09 -6.0557821e-09 -2.3437504e-09 -4.8420207e-09 -388.60815 0 826218 -388.60815 -388.60815 8.4003548e-11 -3.8432969e-10 4.122033e-10 2.2413703e-10 -388.60815 0 Loop time of 0.751317 on 1 procs for 1010 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 = -388.607243357 -388.60815312 -388.60815312 Force two-norm initial, final = 0.362565 1.5782e-12 Force max component initial, final = 0.290256 5.00154e-13 Final line search alpha, max atom move = 1 5.00154e-13 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63934 | 0.63934 | 0.63934 | 0.0 | 85.10 Neigh | 0.016728 | 0.016728 | 0.016728 | 0.0 | 2.23 Comm | 0.023055 | 0.023055 | 0.023055 | 0.0 | 3.07 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.12 Other | | 0.07109 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 826218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826218 -388.60776 -388.60776 57.802885 98.07972 19.174018 56.154915 -388.60776 0 826300 -388.60787 -388.60787 0.88139118 0.80962273 0.99840236 0.83614844 -388.60787 0 826400 -388.60788 -388.60788 -0.0082306167 -0.068792259 0.070903829 -0.02680342 -388.60788 0 826500 -388.60788 -388.60788 -0.00017297187 -5.2709073e-05 -0.00036160239 -0.00010460414 -388.60788 0 826600 -388.60788 -388.60788 -0.00013607099 -0.00014899421 -0.00012768795 -0.00013153082 -388.60788 0 826700 -388.60788 -388.60788 -1.1779259e-09 -2.5431783e-08 7.6414069e-09 1.4256598e-08 -388.60788 0 826800 -388.60788 -388.60788 -3.8366496e-08 -4.6126387e-08 -3.7733209e-09 -6.5199778e-08 -388.60788 0 826900 -388.60788 -388.60788 -5.714956e-09 -5.7835128e-09 -1.286044e-08 1.4990844e-09 -388.60788 0 826991 -388.60788 -388.60788 -1.1921317e-09 5.601172e-11 1.6657215e-09 -5.2981282e-09 -388.60788 0 Loop time of 0.665517 on 1 procs for 773 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 = -388.607760604 -388.607875626 -388.607875626 Force two-norm initial, final = 0.140171 6.84195e-12 Force max component initial, final = 0.118995 6.42817e-12 Final line search alpha, max atom move = 1 6.42817e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58134 | 0.58134 | 0.58134 | 0.0 | 87.35 Neigh | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 0.40 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.12 Other | | 0.06132 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 826991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826991 -388.60801 -388.60801 -51.404736 -74.40352 -30.499135 -49.311552 -388.60801 0 827000 -388.60805 -388.60805 -0.39082759 2.8566403 -2.6225081 -1.4066149 -388.60805 0 827100 -388.6081 -388.6081 -0.72693918 -2.6000554 -2.417982 2.8372199 -388.6081 0 827200 -388.6081 -388.6081 1.319559 1.3113948 1.325146 1.3221362 -388.6081 0 827300 -388.6081 -388.6081 -0.48529015 -0.25547265 -0.23727345 -0.96312435 -388.6081 0 827400 -388.6081 -388.6081 0.13111782 0.13244756 0.12918352 0.13172237 -388.6081 0 827500 -388.6081 -388.6081 -0.00099685765 0.0072039781 0.0020761481 -0.012270699 -388.6081 0 827600 -388.6081 -388.6081 -0.00013922966 -0.00024817819 -0.00014415703 -2.5353756e-05 -388.6081 0 827700 -388.6081 -388.6081 -1.2453171e-06 3.0433489e-07 -1.9360606e-06 -2.1042256e-06 -388.6081 0 827800 -388.6081 -388.6081 1.4821854e-08 -8.6669735e-08 2.6849477e-07 -1.3735948e-07 -388.6081 0 827850 -388.6081 -388.6081 1.4244702e-08 1.3616754e-08 1.532784e-08 1.3789513e-08 -388.6081 0 Loop time of 0.749529 on 1 procs for 859 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 = -388.608010074 -388.608097753 -388.608097753 Force two-norm initial, final = 0.115483 3.24764e-11 Force max component initial, final = 0.090286 1.85965e-11 Final line search alpha, max atom move = 1 1.85965e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64058 | 0.64058 | 0.64058 | 0.0 | 85.46 Neigh | 0.018577 | 0.018577 | 0.018577 | 0.0 | 2.48 Comm | 0.022684 | 0.022684 | 0.022684 | 0.0 | 3.03 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.11 Other | | 0.0667 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 827850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827850 -388.60839 -388.60839 -146.3955 -216.46798 -78.887748 -143.83077 -388.60839 0 827900 -388.60908 -388.60908 -4.8020312 -6.1098408 -4.7446849 -3.5515679 -388.60908 0 828000 -388.60916 -388.60916 0.46716009 1.8281376 -1.4637746 1.0371174 -388.60916 0 828100 -388.60916 -388.60916 -0.00025893753 -0.0010339331 0.0018753964 -0.001618276 -388.60916 0 828200 -388.60916 -388.60916 -2.7244026e-05 -0.00080590357 5.9039632e-05 0.00066513186 -388.60916 0 828291 -388.60916 -388.60916 1.3591464e-08 -7.3927794e-07 4.4392011e-08 7.3566032e-07 -388.60916 0 Loop time of 0.385603 on 1 procs for 441 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 = -388.608387661 -388.609159172 -388.609159172 Force two-norm initial, final = 0.332755 5.48751e-09 Force max component initial, final = 0.262635 1.41788e-09 Final line search alpha, max atom move = 1 1.41788e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32467 | 0.32467 | 0.32467 | 0.0 | 84.20 Neigh | 0.018591 | 0.018591 | 0.018591 | 0.0 | 4.82 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 2.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.09 Other | | 0.03057 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 828291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828291 -388.6116 -388.6116 -219.95815 -293.88526 -131.1922 -234.79699 -388.6116 0 828300 -388.61285 -388.61285 -8.6292395 -10.376253 -12.373831 -3.1376346 -388.61285 0 828400 -388.61397 -388.61397 1.7351361 1.3251474 2.3927536 1.4875074 -388.61397 0 828500 -388.61397 -388.61397 2.8597165 4.8338353 0.97193514 2.773379 -388.61397 0 828600 -388.61397 -388.61397 1.743714 1.7193628 0.350299 3.1614801 -388.61397 0 828700 -388.61397 -388.61397 -0.018413952 -0.065658338 0.026353084 -0.015936603 -388.61397 0 828800 -388.61397 -388.61397 -0.0075823029 -0.020123475 0.0026637296 -0.005287163 -388.61397 0 828900 -388.61397 -388.61397 -0.0025199923 -0.0072773138 -0.00025414525 -2.8517723e-05 -388.61397 0 829000 -388.61397 -388.61397 -0.00048819537 -0.0037212767 -0.0026212643 0.0048779549 -388.61397 0 829100 -388.61397 -388.61397 8.85518e-07 -1.4563512e-05 8.0957858e-06 9.1242802e-06 -388.61397 0 829200 -388.61397 -388.61397 2.3140965e-10 -4.4711882e-09 2.5597191e-08 -2.0431774e-08 -388.61397 0 829247 -388.61397 -388.61397 1.501695e-09 2.6215191e-10 4.4751879e-10 3.7954144e-09 -388.61397 0 Loop time of 0.899092 on 1 procs for 956 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 = -388.611595913 -388.61397447 -388.61397447 Force two-norm initial, final = 0.490392 5.9553e-12 Force max component initial, final = 0.356402 4.60223e-12 Final line search alpha, max atom move = 1 4.60223e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76067 | 0.76067 | 0.76067 | 0.0 | 84.60 Neigh | 0.019068 | 0.019068 | 0.019068 | 0.0 | 2.12 Comm | 0.030179 | 0.030179 | 0.030179 | 0.0 | 3.36 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.10 Other | | 0.08804 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 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 : 829247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829247 -388.62462 -388.62462 -254.30992 -284.5468 -175.01073 -303.37223 -388.62462 0 829300 -388.62883 -388.62883 -3.3753474 -1.8946649 -12.323777 4.0923996 -388.62883 0 829400 -388.62943 -388.62943 -1.0890438 -1.3581233 -1.2749484 -0.63405977 -388.62943 0 829500 -388.62944 -388.62944 -1.1653353 -1.5526225 -1.0317653 -0.91161804 -388.62944 0 829600 -388.62944 -388.62944 0.0005416792 -0.0047836222 -0.0026895386 0.0090981983 -388.62944 0 829700 -388.62944 -388.62944 -2.7902079e-07 2.301747e-06 1.6096361e-07 -3.299773e-06 -388.62944 0 829800 -388.62944 -388.62944 4.1172534e-09 -5.3969672e-08 -2.1138765e-08 8.7460196e-08 -388.62944 0 829829 -388.62944 -388.62944 -3.6901412e-08 -1.9858163e-08 -4.7369045e-08 -4.3477028e-08 -388.62944 0 Loop time of 0.662907 on 1 procs for 582 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 = -388.624621968 -388.629437633 -388.629437633 Force two-norm initial, final = 0.561713 9.32408e-11 Force max component initial, final = 0.367629 5.73446e-11 Final line search alpha, max atom move = 1 5.73446e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54545 | 0.54545 | 0.54545 | 0.0 | 82.28 Neigh | 0.049099 | 0.049099 | 0.049099 | 0.0 | 7.41 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.78 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.10 Other | | 0.04915 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 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 : 829829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829829 -388.65575 -388.65575 -265.95154 -210.03009 -183.71396 -404.11058 -388.65575 0 829900 -388.66547 -388.66547 -13.311431 6.0125397 0.73388643 -46.680719 -388.66547 0 830000 -388.6657 -388.6657 7.1594774 5.2478606 5.1837015 11.04687 -388.6657 0 830100 -388.66571 -388.66571 -0.78349383 -3.687783 -3.3819953 4.7192968 -388.66571 0 830200 -388.66572 -388.66572 1.5679265 1.6657562 1.6395879 1.3984355 -388.66572 0 830300 -388.66572 -388.66572 -0.29952097 -0.22779609 -0.35721383 -0.31355299 -388.66572 0 830400 -388.66572 -388.66572 -0.30364056 0.0080768638 -0.2788939 -0.64010465 -388.66572 0 830500 -388.66572 -388.66572 -0.093456173 -0.0076659209 -0.18563134 -0.087071255 -388.66572 0 830600 -388.66572 -388.66572 0.0041694909 0.0019748816 0.0011105147 0.0094230762 -388.66572 0 830670 -388.66572 -388.66572 -0.00050035753 0.00042721793 -4.804568e-05 -0.0018802448 -388.66572 0 Loop time of 1.10567 on 1 procs for 841 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 = -388.655753678 -388.665721819 -388.665721819 Force two-norm initial, final = 0.620059 4.94065e-06 Force max component initial, final = 0.489223 2.27642e-06 Final line search alpha, max atom move = 1 2.27642e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75678 | 0.75678 | 0.75678 | 0.0 | 68.45 Neigh | 0.21239 | 0.21239 | 0.21239 | 0.0 | 19.21 Comm | 0.046758 | 0.046758 | 0.046758 | 0.0 | 4.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.08 Other | | 0.08871 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 282 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830670 -388.72035 -388.72035 -280.58232 -132.8625 -153.32284 -555.56162 -388.72035 0 830700 -388.72726 -388.72726 -279.43599 -315.21116 -256.02971 -267.06709 -388.72726 0 830800 -388.73154 -388.73154 12.877554 23.349462 11.92758 3.355621 -388.73154 0 830900 -388.73161 -388.73161 -1.3513734 0.6843674 2.2298531 -6.9683406 -388.73161 0 831000 -388.73162 -388.73162 0.19376813 -0.16614332 0.49495056 0.25249714 -388.73162 0 831100 -388.73162 -388.73162 -0.0098932336 -0.040084802 0.0092846374 0.001120464 -388.73162 0 831200 -388.73162 -388.73162 -3.0617987e-05 -7.8658694e-05 0.00079891152 -0.00081210679 -388.73162 0 831251 -388.73162 -388.73162 4.8701983e-07 -1.5034891e-06 -3.4591909e-07 3.3104677e-06 -388.73162 0 Loop time of 0.885054 on 1 procs for 581 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 = -388.720347776 -388.731616911 -388.731616911 Force two-norm initial, final = 0.744608 9.10566e-08 Force max component initial, final = 0.671632 1.8565e-08 Final line search alpha, max atom move = 1 1.8565e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65827 | 0.65827 | 0.65827 | 0.0 | 74.38 Neigh | 0.13022 | 0.13022 | 0.13022 | 0.0 | 14.71 Comm | 0.029449 | 0.029449 | 0.029449 | 0.0 | 3.33 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.07 Other | | 0.06637 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 206 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 : 831251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831251 -388.81052 -388.81052 -285.24373 -82.469934 -138.46071 -634.80055 -388.81052 0 831300 -388.81872 -388.81872 33.042847 14.835751 48.063727 36.229062 -388.81872 0 831400 -388.81946 -388.81946 6.1413439 -6.5635787 6.331047 18.656563 -388.81946 0 831500 -388.81951 -388.81951 8.2616299 10.869137 10.134497 3.7812559 -388.81951 0 831600 -388.81951 -388.81951 0.70035159 1.3761015 1.8296189 -1.1046656 -388.81951 0 831700 -388.81952 -388.81952 -0.091371245 -0.53113353 -0.0036099715 0.26062977 -388.81952 0 831800 -388.81952 -388.81952 -0.085204622 0.014719059 -0.32521143 0.054878508 -388.81952 0 831900 -388.81952 -388.81952 -0.006447464 0.10378542 0.058727201 -0.18185502 -388.81952 0 832000 -388.81952 -388.81952 0.28588857 0.21921539 0.3175118 0.32093852 -388.81952 0 832100 -388.81952 -388.81952 0.014404461 -0.081689166 -0.12282279 0.24772534 -388.81952 0 832200 -388.81952 -388.81952 0.0072992985 -0.0028732458 0.0060389366 0.018732205 -388.81952 0 832300 -388.81952 -388.81952 0.0013251549 0.001923367 -0.00039663367 0.0024487314 -388.81952 0 832400 -388.81952 -388.81952 -3.1694417e-05 -3.3727718e-05 -3.0823957e-05 -3.0531575e-05 -388.81952 0 832407 -388.81952 -388.81952 1.8072775e-05 -6.7507855e-05 0.00012726243 -5.5362492e-06 -388.81952 0 Loop time of 1.76582 on 1 procs for 1156 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 = -388.810515361 -388.819517572 -388.819517572 Force two-norm initial, final = 0.82255 1.75195e-07 Force max component initial, final = 0.766526 1.53536e-07 Final line search alpha, max atom move = 1 1.53536e-07 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2375 | 1.2375 | 1.2375 | 0.0 | 70.08 Neigh | 0.32746 | 0.32746 | 0.32746 | 0.0 | 18.54 Comm | 0.053288 | 0.053288 | 0.053288 | 0.0 | 3.02 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.07 Other | | 0.146 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 314 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832407 -388.91512 -388.91512 -316.44661 -95.140089 -152.85254 -701.3472 -388.91512 0 832500 -388.92401 -388.92401 -29.658227 10.335628 -59.388736 -39.921574 -388.92401 0 832600 -388.92408 -388.92408 -0.26519146 -2.5345189 0.86101948 0.877925 -388.92408 0 832700 -388.92408 -388.92408 0.057322729 0.03248384 0.056308164 0.083176184 -388.92408 0 832800 -388.92408 -388.92408 -0.033444541 -0.039113211 -0.035628016 -0.025592397 -388.92408 0 832900 -388.92408 -388.92408 -4.8552048e-05 -1.5818543e-05 -0.00013285718 3.0195824e-06 -388.92408 0 833000 -388.92408 -388.92408 2.6010481e-08 -7.218276e-07 6.3188344e-07 1.679756e-07 -388.92408 0 833100 -388.92408 -388.92408 -1.5020556e-09 -2.3752352e-09 -1.5204149e-09 -6.1051669e-10 -388.92408 0 833124 -388.92408 -388.92408 -5.36378e-09 -1.2387708e-08 -4.0850514e-09 3.8141942e-10 -388.92408 0 Loop time of 1.25066 on 1 procs for 717 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 = -388.915115456 -388.924084592 -388.924084592 Force two-norm initial, final = 0.909638 1.70426e-11 Force max component initial, final = 0.84616 1.49308e-11 Final line search alpha, max atom move = 1 1.49308e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8797 | 0.8797 | 0.8797 | 0.0 | 70.34 Neigh | 0.16301 | 0.16301 | 0.16301 | 0.0 | 13.03 Comm | 0.085015 | 0.085015 | 0.085015 | 0.0 | 6.80 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.016848 | 0.016848 | 0.016848 | 0.0 | 1.35 Other | | 0.106 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 145 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 : 833124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833124 -389.03227 -389.03227 -324.29956 -79.410093 -149.57889 -743.90969 -389.03227 0 833200 -389.04118 -389.04118 20.417921 20.038405 -6.4219746 47.637334 -389.04118 0 833300 -389.04139 -389.04139 -14.605814 -13.373515 -2.0141091 -28.429817 -389.04139 0 833400 -389.04142 -389.04142 -8.8315116 -6.7153804 -5.3326732 -14.446481 -389.04142 0 833500 -389.04143 -389.04143 -0.012365939 -0.97813007 -0.26337338 1.2044056 -389.04143 0 833600 -389.04143 -389.04143 -0.12590812 -0.14317429 -0.11232647 -0.1222236 -389.04143 0 833700 -389.04143 -389.04143 -7.9873534e-05 0.0028265474 0.00092977858 -0.0039959466 -389.04143 0 833739 -389.04143 -389.04143 -0.00015465796 -0.00016874515 -0.00014592619 -0.00014930252 -389.04143 0 Loop time of 1.07525 on 1 procs for 615 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 = -389.032274222 -389.041428069 -389.041428069 Force two-norm initial, final = 0.960865 3.50455e-07 Force max component initial, final = 0.896845 2.03248e-07 Final line search alpha, max atom move = 1 2.03248e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72125 | 0.72125 | 0.72125 | 0.0 | 67.08 Neigh | 0.24502 | 0.24502 | 0.24502 | 0.0 | 22.79 Comm | 0.039931 | 0.039931 | 0.039931 | 0.0 | 3.71 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.06 Other | | 0.06826 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 291 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833739 -389.1566 -389.1566 -290.62103 -41.371315 -109.88812 -720.60366 -389.1566 0 833800 -389.16499 -389.16499 -112.68872 -119.53518 -135.20627 -83.324707 -389.16499 0 833900 -389.1652 -389.1652 1.1555852 0.46750041 1.1975433 1.801712 -389.1652 0 834000 -389.1652 -389.1652 1.1907652 2.3794601 0.44233255 0.75050286 -389.1652 0 834100 -389.1652 -389.1652 -0.055196016 0.22878552 -0.39157878 -0.0027947941 -389.1652 0 834200 -389.1652 -389.1652 -0.00026740254 0.033053224 -0.034467906 0.0006124744 -389.1652 0 834300 -389.1652 -389.1652 0.009531624 0.008858976 0.0096512712 0.010084625 -389.1652 0 834400 -389.1652 -389.1652 -0.00011815155 -0.00016223298 -7.960204e-05 -0.00011261965 -389.1652 0 834500 -389.1652 -389.1652 -1.2672747e-07 1.0171616e-06 2.465723e-07 -1.6439163e-06 -389.1652 0 834567 -389.1652 -389.1652 -3.4906636e-08 -5.1235208e-08 -3.874393e-08 -1.4740769e-08 -389.1652 0 Loop time of 1.12129 on 1 procs for 828 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156601367 -389.165202427 -389.165202427 Force two-norm initial, final = 0.926161 8.55934e-11 Force max component initial, final = 0.868195 6.16792e-11 Final line search alpha, max atom move = 1 6.16792e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88223 | 0.88223 | 0.88223 | 0.0 | 78.68 Neigh | 0.063727 | 0.063727 | 0.063727 | 0.0 | 5.68 Comm | 0.048728 | 0.048728 | 0.048728 | 0.0 | 4.35 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.08 Other | | 0.1255 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 160 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 : 834567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834567 -389.27969 -389.27969 -244.53491 -44.033819 -51.396537 -638.17436 -389.27969 0 834600 -389.28649 -389.28649 9.8748453 5.5112401 5.4820494 18.631246 -389.28649 0 834700 -389.28685 -389.28685 -0.10855167 0.22645824 -2.7637322 2.211619 -389.28685 0 834800 -389.28686 -389.28686 -1.3522964 -1.4810932 -2.1897285 -0.38606767 -389.28686 0 834900 -389.28686 -389.28686 0.22691568 0.78765461 0.17089416 -0.27780171 -389.28686 0 835000 -389.28686 -389.28686 0.0033009612 0.011642111 0.011478612 -0.01321784 -389.28686 0 835100 -389.28686 -389.28686 1.3536004e-05 -0.00031508962 0.00022590052 0.00012979711 -389.28686 0 835200 -389.28686 -389.28686 6.0982564e-08 -1.9326041e-07 2.0716024e-09 3.741365e-07 -389.28686 0 835300 -389.28686 -389.28686 -2.3030883e-08 -2.1244125e-07 -1.1947781e-07 2.6282641e-07 -389.28686 0 835400 -389.28686 -389.28686 9.8441794e-09 -7.7895578e-09 2.9026908e-08 8.2951882e-09 -389.28686 0 835443 -389.28686 -389.28686 -4.2579869e-10 -2.6550326e-10 -9.6969522e-10 -4.2197595e-11 -389.28686 0 Loop time of 0.775877 on 1 procs for 876 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 = -389.279689791 -389.28685686 -389.28685686 Force two-norm initial, final = 0.823284 1.56335e-12 Force max component initial, final = 0.768513 1.16735e-12 Final line search alpha, max atom move = 1 1.16735e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62522 | 0.62522 | 0.62522 | 0.0 | 80.58 Neigh | 0.048303 | 0.048303 | 0.048303 | 0.0 | 6.23 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 3.33 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.03 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.12 Other | | 0.0754 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 110 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 : 835443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835443 -389.39207 -389.39207 -206.49083 -91.011589 4.9885541 -533.44946 -389.39207 0 835500 -389.39736 -389.39736 3.7178978 2.9589308 3.4734955 4.7212672 -389.39736 0 835600 -389.39742 -389.39742 1.2424944 0.61509123 1.2317374 1.8806545 -389.39742 0 835700 -389.39742 -389.39742 0.13919944 0.41610169 1.7074546 -1.705958 -389.39742 0 835800 -389.39742 -389.39742 0.20655648 0.27628955 0.13427111 0.20910877 -389.39742 0 835900 -389.39742 -389.39742 0.013003629 0.014228513 0.016564306 0.0082180688 -389.39742 0 836000 -389.39742 -389.39742 0.0005800276 0.00061659144 0.00065201731 0.00047147404 -389.39742 0 836100 -389.39742 -389.39742 3.0477005e-06 3.394216e-06 2.7609016e-06 2.9879839e-06 -389.39742 0 836200 -389.39742 -389.39742 -5.1432922e-08 6.5376005e-07 -2.754117e-07 -5.3264712e-07 -389.39742 0 836234 -389.39742 -389.39742 -2.4971086e-09 -4.2878358e-09 -2.4388193e-09 -7.6467056e-10 -389.39742 0 Loop time of 0.818363 on 1 procs for 791 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392068848 -389.39741962 -389.39741962 Force two-norm initial, final = 0.700117 1.1898e-11 Force max component initial, final = 0.642183 5.15988e-12 Final line search alpha, max atom move = 1 5.15988e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68432 | 0.68432 | 0.68432 | 0.0 | 83.62 Neigh | 0.023704 | 0.023704 | 0.023704 | 0.0 | 2.90 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 2.76 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.11 Other | | 0.08671 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 836234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836234 -389.48544 -389.48544 -182.00822 -154.65792 31.551952 -422.91869 -389.48544 0 836300 -389.48904 -389.48904 8.4966709 14.224178 -1.148623 12.414458 -389.48904 0 836400 -389.48911 -389.48911 1.2335955 1.3013139 2.2755775 0.12389493 -389.48911 0 836500 -389.48911 -389.48911 0.35705916 0.25147654 0.24989005 0.56981087 -389.48911 0 836600 -389.48911 -389.48911 -0.041416583 -0.0090581872 -0.11555945 0.00036788716 -389.48911 0 836700 -389.48911 -389.48911 0.013722139 0.018260111 0.010520148 0.012386158 -389.48911 0 836800 -389.48911 -389.48911 0.0002163424 4.584654e-05 0.00049556432 0.00010761635 -389.48911 0 836900 -389.48911 -389.48911 2.9592664e-06 9.0117521e-06 2.3900831e-06 -2.5240359e-06 -389.48911 0 837000 -389.48911 -389.48911 3.3760518e-10 2.2162716e-09 -3.0722922e-09 1.8688361e-09 -389.48911 0 837043 -389.48911 -389.48911 -7.9872137e-09 7.5660816e-10 1.2816019e-08 -3.7534269e-08 -389.48911 0 Loop time of 0.756918 on 1 procs for 809 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 = -389.485436248 -389.489108572 -389.489108572 Force two-norm initial, final = 0.584403 4.86414e-11 Force max component initial, final = 0.508999 4.51811e-11 Final line search alpha, max atom move = 1 4.51811e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60353 | 0.60353 | 0.60353 | 0.0 | 79.74 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 5.23 Comm | 0.039497 | 0.039497 | 0.039497 | 0.0 | 5.22 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.12 Other | | 0.07321 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 837043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837043 -389.55495 -389.55495 -143.86558 -172.99751 41.547665 -300.1469 -389.55495 0 837100 -389.557 -389.557 -3.246568 -13.707728 3.3287546 0.63926969 -389.557 0 837200 -389.55702 -389.55702 0.88518672 0.16109689 1.2482216 1.2462417 -389.55702 0 837300 -389.55702 -389.55702 0.091855181 0.6527041 -0.19415642 -0.18298214 -389.55702 0 837400 -389.55702 -389.55702 -0.014737324 -0.079695303 0.034042596 0.0014407336 -389.55702 0 837500 -389.55702 -389.55702 -0.00024816662 -0.00024695024 -0.00024195405 -0.00025559558 -389.55702 0 837600 -389.55702 -389.55702 -5.0354644e-07 -4.2555259e-07 -5.7230007e-07 -5.1278665e-07 -389.55702 0 837700 -389.55702 -389.55702 -5.303293e-09 -1.5709376e-08 -2.1113598e-08 2.0913095e-08 -389.55702 0 837724 -389.55702 -389.55702 -5.6028786e-10 2.7345967e-10 -2.1773527e-09 2.230294e-10 -389.55702 0 Loop time of 0.761335 on 1 procs for 681 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 = -389.554946325 -389.557018839 -389.557018839 Force two-norm initial, final = 0.449109 6.25039e-12 Force max component initial, final = 0.361165 2.61905e-12 Final line search alpha, max atom move = 1 2.61905e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64161 | 0.64161 | 0.64161 | 0.0 | 84.27 Neigh | 0.017429 | 0.017429 | 0.017429 | 0.0 | 2.29 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 2.66 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.03 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.11 Other | | 0.08098 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 837724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837724 -389.59888 -389.59888 -79.404661 -131.56295 46.940301 -153.59134 -389.59888 0 837800 -389.59955 -389.59955 -0.67493687 -0.22137352 0.55122411 -2.3546612 -389.59955 0 837900 -389.59955 -389.59955 2.2747407 1.56692 1.5893241 3.667978 -389.59955 0 838000 -389.59955 -389.59955 -0.8166836 -1.7844772 -0.84008499 0.17451141 -389.59955 0 838100 -389.59955 -389.59955 0.022795945 0.45054287 -1.0345855 0.65243043 -389.59955 0 838156 -389.59955 -389.59955 0.01821396 0.019057165 0.022150173 0.013434543 -389.59955 0 Loop time of 0.420337 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598882089 -389.599552809 -389.599552809 Force two-norm initial, final = 0.265071 4.93963e-05 Force max component initial, final = 0.184784 2.66415e-05 Final line search alpha, max atom move = 1 2.66415e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34239 | 0.34239 | 0.34239 | 0.0 | 81.46 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 4.96 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 3.23 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.13 Other | | 0.04293 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838156 -389.61778 -389.61778 -19.76777 -72.908282 45.959725 -32.354753 -389.61778 0 838200 -389.61784 -389.61784 0.71344077 -0.22506029 -0.29467309 2.6600557 -389.61784 0 838300 -389.61784 -389.61784 -0.92103105 -1.233148 -0.28411854 -1.2458266 -389.61784 0 838400 -389.61784 -389.61784 -0.10545386 -0.26273276 -0.2312744 0.17764557 -389.61784 0 838500 -389.61784 -389.61784 -0.050714183 -0.010297504 -0.069774641 -0.072070405 -389.61784 0 838600 -389.61784 -389.61784 -0.00052163132 -0.0012584851 0.00030442469 -0.00061083352 -389.61784 0 838700 -389.61784 -389.61784 -4.8994555e-08 2.3339457e-07 1.1090576e-07 -4.9128399e-07 -389.61784 0 838800 -389.61784 -389.61784 -1.1208975e-07 2.5776416e-08 -9.6233618e-08 -2.6581204e-07 -389.61784 0 838802 -389.61784 -389.61784 -1.2625747e-09 -1.000051e-09 -2.6645376e-09 -1.2313564e-10 -389.61784 0 Loop time of 0.699184 on 1 procs for 646 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 = -389.61777551 -389.617837654 -389.617837654 Force two-norm initial, final = 0.114103 2.68208e-11 Force max component initial, final = 0.0877059 5.92852e-12 Final line search alpha, max atom move = 1 5.92852e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61975 | 0.61975 | 0.61975 | 0.0 | 88.64 Neigh | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.30 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 2.49 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.10 Other | | 0.05903 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 838802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838802 -389.61377 -389.61377 10.713198 -30.197304 44.612304 17.724593 -389.61377 0 838900 -389.61378 -389.61378 -0.012241447 -0.012700174 -0.0025390804 -0.021485086 -389.61378 0 839000 -389.61378 -389.61378 0.0085127486 0.010013861 0.0094017484 0.0061226363 -389.61378 0 839031 -389.61378 -389.61378 -0.00023717785 -0.00016445821 -0.00050300389 -4.4071456e-05 -389.61378 0 Loop time of 0.199101 on 1 procs for 229 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 = -389.613767282 -389.613776064 -389.613776064 Force two-norm initial, final = 0.0687012 9.82464e-07 Force max component initial, final = 0.0536655 6.0505e-07 Final line search alpha, max atom move = 1 6.0505e-07 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17038 | 0.17038 | 0.17038 | 0.0 | 85.58 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.54 Comm | 0.0061405 | 0.0061405 | 0.0061405 | 0.0 | 3.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.13 Other | | 0.0212 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 839031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839031 -389.59036 -389.59036 18.533344 -39.149228 60.408675 34.340586 -389.59036 0 839100 -389.59045 -389.59045 0.003869963 -0.21573937 0.13793242 0.089416838 -389.59045 0 839200 -389.59045 -389.59045 -0.002170541 -0.011295908 0.0047840622 2.2313947e-07 -389.59045 0 839300 -389.59045 -389.59045 -0.0011942072 -0.025678787 0.0084924819 0.013603683 -389.59045 0 839400 -389.59045 -389.59045 0.00027405495 0.00027537454 0.00027424033 0.00027254998 -389.59045 0 839500 -389.59045 -389.59045 4.1878263e-07 4.1525253e-07 4.8064105e-07 3.6045432e-07 -389.59045 0 839600 -389.59045 -389.59045 9.3465795e-09 2.5485829e-08 2.8674217e-08 -2.6120307e-08 -389.59045 0 839604 -389.59045 -389.59045 1.396509e-08 1.5720103e-08 6.0983742e-09 2.0076792e-08 -389.59045 0 Loop time of 0.638032 on 1 procs for 573 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 = -389.590359385 -389.590446881 -389.590446881 Force two-norm initial, final = 0.102104 3.23044e-11 Force max component initial, final = 0.0726685 2.41512e-11 Final line search alpha, max atom move = 1 2.41512e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55026 | 0.55026 | 0.55026 | 0.0 | 86.24 Neigh | 0.0047452 | 0.0047452 | 0.0047452 | 0.0 | 0.74 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 2.52 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.06616 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839604 -389.55409 -389.55409 5.6855332 -85.334703 82.545577 19.845725 -389.55409 0 839700 -389.55427 -389.55427 0.010937865 -0.0036094529 0.03473108 0.0016919666 -389.55427 0 839800 -389.55427 -389.55427 -0.00018901698 9.6982419e-05 -0.00067280886 8.7754871e-06 -389.55427 0 839900 -389.55427 -389.55427 -2.9099736e-06 -3.244614e-05 5.8737612e-05 -3.5021393e-05 -389.55427 0 840000 -389.55427 -389.55427 2.1296873e-06 -4.9857294e-07 -5.2777159e-07 7.4154063e-06 -389.55427 0 840031 -389.55427 -389.55427 2.0005465e-07 3.271546e-07 2.1451008e-07 5.8499271e-08 -389.55427 0 Loop time of 0.532024 on 1 procs for 427 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 = -389.55409111 -389.554270512 -389.554270512 Force two-norm initial, final = 0.153975 4.90741e-10 Force max component initial, final = 0.102656 3.93612e-10 Final line search alpha, max atom move = 1 3.93612e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46207 | 0.46207 | 0.46207 | 0.0 | 86.85 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.13 Comm | 0.01203 | 0.01203 | 0.01203 | 0.0 | 2.26 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.10 Other | | 0.05662 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 840031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840031 -389.51215 -389.51215 21.737378 -57.476317 100.98083 21.707623 -389.51215 0 840100 -389.51241 -389.51241 -0.026895174 -0.0048124119 0.01035509 -0.086228199 -389.51241 0 840200 -389.51241 -389.51241 -0.0001406289 -0.000239626 -0.00062417975 0.00044191904 -389.51241 0 840300 -389.51241 -389.51241 -3.4737889e-06 -6.6197786e-05 0.00020559458 -0.00014981816 -389.51241 0 840400 -389.51241 -389.51241 9.3976087e-08 1.5557893e-07 -1.5753672e-07 2.8388605e-07 -389.51241 0 840500 -389.51241 -389.51241 -1.9090372e-09 -1.380871e-08 1.850527e-08 -1.0423671e-08 -389.51241 0 840503 -389.51241 -389.51241 3.7251671e-09 2.7890433e-08 5.190997e-09 -2.1905928e-08 -389.51241 0 Loop time of 0.607729 on 1 procs for 472 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 = -389.51215252 -389.512407211 -389.512407211 Force two-norm initial, final = 0.155787 4.39185e-11 Force max component initial, final = 0.121478 3.35557e-11 Final line search alpha, max atom move = 1 3.35557e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51757 | 0.51757 | 0.51757 | 0.0 | 85.16 Neigh | 0.0032597 | 0.0032597 | 0.0032597 | 0.0 | 0.54 Comm | 0.029164 | 0.029164 | 0.029164 | 0.0 | 4.80 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.09 Other | | 0.05707 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 840503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840503 -389.4694 -389.4694 95.065362 73.70181 109.80304 101.69124 -389.4694 0 840600 -389.46979 -389.46979 0.084160387 -0.003563376 0.2213505 0.034694037 -389.46979 0 840700 -389.46979 -389.46979 0.0021803811 0.0030846572 0.0064077331 -0.0029512469 -389.46979 0 840800 -389.46979 -389.46979 0.00034566143 0.00037655418 0.00016396374 0.00049646638 -389.46979 0 840900 -389.46979 -389.46979 -3.2089586e-07 1.4298419e-07 9.2012053e-08 -1.1976838e-06 -389.46979 0 841000 -389.46979 -389.46979 -1.4811968e-09 -8.8799706e-09 7.0447762e-11 4.3659323e-09 -389.46979 0 841100 -389.46979 -389.46979 3.6842969e-09 1.5247169e-08 1.3970986e-08 -1.8165264e-08 -389.46979 0 841177 -389.46979 -389.46979 -1.7289576e-09 -3.4221816e-09 2.228474e-09 -3.9931652e-09 -389.46979 0 Loop time of 0.912857 on 1 procs for 674 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469403848 -389.469791602 -389.469791602 Force two-norm initial, final = 0.213343 7.98679e-12 Force max component initial, final = 0.132095 4.80424e-12 Final line search alpha, max atom move = 1 4.80424e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76621 | 0.76621 | 0.76621 | 0.0 | 83.94 Neigh | 0.016597 | 0.016597 | 0.016597 | 0.0 | 1.82 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 3.95 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.09301 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 841177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841177 -389.42943 -389.42943 235.29645 298.32926 111.69942 295.86068 -389.42943 0 841200 -389.43033 -389.43033 -54.150012 -26.167729 -97.884703 -38.397604 -389.43033 0 841300 -389.43047 -389.43047 -1.820473 -1.410344 -1.8930528 -2.1580221 -389.43047 0 841400 -389.43047 -389.43047 -0.6496596 -0.77747554 -0.48846908 -0.68303417 -389.43047 0 841500 -389.43047 -389.43047 -0.40494702 -0.26867807 -0.97550932 0.029346311 -389.43047 0 841600 -389.43047 -389.43047 0.20189407 0.018507465 0.2267075 0.36046725 -389.43047 0 841700 -389.43047 -389.43047 0.010372553 0.00088482478 0.0087097752 0.021523059 -389.43047 0 841800 -389.43047 -389.43047 0.0055499704 0.021739707 0.016416355 -0.021506151 -389.43047 0 841896 -389.43047 -389.43047 -0.00012273242 -0.0032350997 0.0029478739 -8.0971413e-05 -389.43047 0 Loop time of 0.872237 on 1 procs for 719 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 = -389.429427419 -389.430468378 -389.430468378 Force two-norm initial, final = 0.531769 6.23709e-06 Force max component initial, final = 0.35894 3.89246e-06 Final line search alpha, max atom move = 1 3.89246e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72457 | 0.72457 | 0.72457 | 0.0 | 83.07 Neigh | 0.026058 | 0.026058 | 0.026058 | 0.0 | 2.99 Comm | 0.021999 | 0.021999 | 0.021999 | 0.0 | 2.52 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.0986 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 841896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841896 -389.39464 -389.39464 292.67547 354.19566 89.922791 433.90796 -389.39464 0 841900 -389.39508 -389.39508 -16.867309 -78.505218 -268.49689 296.40018 -389.39508 0 842000 -389.39614 -389.39614 -3.6009557 -3.3523 -4.7388612 -2.7117058 -389.39614 0 842100 -389.39615 -389.39615 -0.55799597 0.41223492 -0.71161577 -1.374607 -389.39615 0 842200 -389.39615 -389.39615 -1.072396 -1.2628959 -0.34448623 -1.609806 -389.39615 0 842300 -389.39615 -389.39615 -0.049596484 0.011030749 -0.13563616 -0.024184043 -389.39615 0 842400 -389.39615 -389.39615 0.00065581221 0.0036357595 -0.00064064922 -0.0010276737 -389.39615 0 842500 -389.39615 -389.39615 4.3459515e-06 8.1449739e-05 -1.3497557e-06 -6.7062129e-05 -389.39615 0 842600 -389.39615 -389.39615 8.0823509e-09 -4.5804431e-06 2.3701747e-06 2.2345155e-06 -389.39615 0 842700 -389.39615 -389.39615 9.1734723e-09 -2.7206408e-08 2.8421903e-08 2.6304922e-08 -389.39615 0 842764 -389.39615 -389.39615 1.0363329e-08 1.3097044e-08 5.9862183e-09 1.2006725e-08 -389.39615 0 Loop time of 0.896801 on 1 procs for 868 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394637377 -389.396149753 -389.396149753 Force two-norm initial, final = 0.689306 2.35752e-11 Force max component initial, final = 0.522219 1.57638e-11 Final line search alpha, max atom move = 1 1.57638e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73027 | 0.73027 | 0.73027 | 0.0 | 81.43 Neigh | 0.053511 | 0.053511 | 0.053511 | 0.0 | 5.97 Comm | 0.027166 | 0.027166 | 0.027166 | 0.0 | 3.03 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.12 Other | | 0.0846 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 78 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 : 842764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842764 -389.3672 -389.3672 273.62318 271.31897 56.371941 493.17864 -389.3672 0 842800 -389.36862 -389.36862 4.3987076 7.5804107 7.6999241 -2.0842119 -389.36862 0 842900 -389.36877 -389.36877 -5.1350804 -9.9892254 -0.28217925 -5.1338364 -389.36877 0 843000 -389.36877 -389.36877 0.74588034 0.99410813 0.6573713 0.58616159 -389.36877 0 843100 -389.36877 -389.36877 -0.059034609 0.009044298 -0.38822326 0.20207513 -389.36877 0 843200 -389.36877 -389.36877 -0.0056863207 -0.0016127454 -0.007094948 -0.0083512688 -389.36877 0 843207 -389.36877 -389.36877 -0.0019322321 -0.0026950432 -0.0026760891 -0.00042556412 -389.36877 0 Loop time of 0.440253 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367198374 -389.368774159 -389.368774159 Force two-norm initial, final = 0.685897 8.47957e-06 Force max component initial, final = 0.593778 3.24536e-06 Final line search alpha, max atom move = 1 3.24536e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34355 | 0.34355 | 0.34355 | 0.0 | 78.03 Neigh | 0.037767 | 0.037767 | 0.037767 | 0.0 | 8.58 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.04307 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 843207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843207 -389.34776 -389.34776 200.75297 122.11799 21.456747 458.68419 -389.34776 0 843300 -389.34891 -389.34891 -0.61879117 -0.51992682 -1.5855275 0.24908075 -389.34891 0 843400 -389.34893 -389.34893 -0.67103645 -0.84161949 -0.34947371 -0.82201615 -389.34893 0 843500 -389.34893 -389.34893 -0.33747216 -0.22997374 -0.43208139 -0.35036135 -389.34893 0 843600 -389.34893 -389.34893 -0.5403518 -0.24957097 -0.58518195 -0.78630248 -389.34893 0 843700 -389.34893 -389.34893 0.0031317869 0.0032259881 0.0033422501 0.0028271225 -389.34893 0 843800 -389.34893 -389.34893 0.00061790033 0.00068963155 0.00026020112 0.00090386833 -389.34893 0 843888 -389.34893 -389.34893 7.1781789e-06 6.989088e-06 6.8813975e-06 7.6640511e-06 -389.34893 0 Loop time of 0.785833 on 1 procs for 681 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 = -389.347760878 -389.348930821 -389.348930821 Force two-norm initial, final = 0.575184 1.81784e-08 Force max component initial, final = 0.552446 9.22849e-09 Final line search alpha, max atom move = 1 9.22849e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61541 | 0.61541 | 0.61541 | 0.0 | 78.31 Neigh | 0.041863 | 0.041863 | 0.041863 | 0.0 | 5.33 Comm | 0.046603 | 0.046603 | 0.046603 | 0.0 | 5.93 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.10 Other | | 0.081 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 843888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843888 -389.33457 -389.33457 107.82027 -50.386189 -15.208163 389.05515 -389.33457 0 843900 -389.33512 -389.33512 -62.356798 -82.940098 -68.393945 -35.73635 -389.33512 0 844000 -389.33538 -389.33538 0.044030676 -1.4664699 0.80580155 0.79276039 -389.33538 0 844100 -389.33538 -389.33538 -0.12544481 0.0082033451 -0.18703438 -0.1975034 -389.33538 0 844200 -389.33538 -389.33538 -0.057008827 -0.099570093 0.054894788 -0.12635118 -389.33538 0 844300 -389.33538 -389.33538 -0.002768044 0.043616126 -0.066719337 0.014799079 -389.33538 0 844400 -389.33538 -389.33538 -3.0889592e-06 9.1637152e-06 -9.2255464e-06 -9.2050464e-06 -389.33538 0 844449 -389.33538 -389.33538 4.179933e-06 -0.000122843 8.7938039e-05 4.7444762e-05 -389.33538 0 Loop time of 0.693997 on 1 procs for 561 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 = -389.334571559 -389.335382999 -389.335382999 Force two-norm initial, final = 0.474987 1.92313e-07 Force max component initial, final = 0.468709 1.48045e-07 Final line search alpha, max atom move = 1 1.48045e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54499 | 0.54499 | 0.54499 | 0.0 | 78.53 Neigh | 0.061445 | 0.061445 | 0.061445 | 0.0 | 8.85 Comm | 0.031183 | 0.031183 | 0.031183 | 0.0 | 4.49 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.10 Other | | 0.05556 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 69 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 : 844449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844449 -389.32605 -389.32605 18.087431 -204.18453 -50.651912 309.09873 -389.32605 0 844500 -389.32662 -389.32662 6.400593 3.0043187 7.5411919 8.6562684 -389.32662 0 844600 -389.32664 -389.32664 -1.6026156 -1.4562383 -2.5603934 -0.79121492 -389.32664 0 844700 -389.32664 -389.32664 -1.3792933 -2.3181462 -0.65525383 -1.1644798 -389.32664 0 844800 -389.32664 -389.32664 -0.53021952 -0.56889202 -0.55066246 -0.47110409 -389.32664 0 844900 -389.32664 -389.32664 0.001407037 -0.005122284 -0.0088968522 0.018240247 -389.32664 0 845000 -389.32664 -389.32664 0.0010287618 0.00054203549 0.00062378132 0.0019204684 -389.32664 0 845100 -389.32664 -389.32664 3.4384982e-05 0.00013374084 3.2674162e-05 -6.3260052e-05 -389.32664 0 845200 -389.32664 -389.32664 -2.3074631e-07 2.1746546e-06 1.7946751e-06 -4.6615686e-06 -389.32664 0 845300 -389.32664 -389.32664 1.7971672e-08 3.8680177e-10 1.5922283e-08 3.7605931e-08 -389.32664 0 845360 -389.32664 -389.32664 8.7439676e-09 4.4521786e-09 9.7392843e-09 1.204044e-08 -389.32664 0 Loop time of 0.853699 on 1 procs for 911 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 = -389.326053186 -389.326642432 -389.326642432 Force two-norm initial, final = 0.452451 1.98886e-11 Force max component initial, final = 0.37244 1.45011e-11 Final line search alpha, max atom move = 1 1.45011e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71064 | 0.71064 | 0.71064 | 0.0 | 83.24 Neigh | 0.023899 | 0.023899 | 0.023899 | 0.0 | 2.80 Comm | 0.028505 | 0.028505 | 0.028505 | 0.0 | 3.34 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.13 Other | | 0.08935 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 845360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845360 -389.32267 -389.32267 -20.811741 -219.44108 -65.305897 222.31176 -389.32267 0 845400 -389.32302 -389.32302 11.924774 10.31872 10.906408 14.549194 -389.32302 0 845500 -389.32304 -389.32304 0.20961675 1.2200607 0.76224786 -1.3534583 -389.32304 0 845600 -389.32304 -389.32304 0.0093462865 0.011384183 0.0089493363 0.0077053398 -389.32304 0 845700 -389.32304 -389.32304 4.1372266e-05 -0.002410546 0.0013042976 0.0012303651 -389.32304 0 845800 -389.32304 -389.32304 3.8963771e-09 -2.2189426e-09 -1.7993929e-08 3.1902003e-08 -389.32304 0 845900 -389.32304 -389.32304 -2.5549656e-09 -3.7651358e-09 -2.9335756e-09 -9.6618538e-10 -389.32304 0 845902 -389.32304 -389.32304 3.4379825e-09 3.4759208e-09 3.3298607e-09 3.5081661e-09 -389.32304 0 Loop time of 0.575975 on 1 procs for 542 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 = -389.322668024 -389.323041668 -389.323041668 Force two-norm initial, final = 0.386823 7.91169e-12 Force max component initial, final = 0.267883 4.22552e-12 Final line search alpha, max atom move = 1 4.22552e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48466 | 0.48466 | 0.48466 | 0.0 | 84.15 Neigh | 0.020805 | 0.020805 | 0.020805 | 0.0 | 3.61 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 3.02 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.11 Other | | 0.05236 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 845902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845902 -389.32607 -389.32607 -56.67139 -177.3003 -66.212131 73.498266 -389.32607 0 846000 -389.32634 -389.32634 -0.035488405 -0.068893627 -0.033537388 -0.004034201 -389.32634 0 846100 -389.32634 -389.32634 -0.0078207719 -0.0073038979 -0.0098749116 -0.0062835063 -389.32634 0 846200 -389.32634 -389.32634 0.0035083288 0.0039556255 0.0031927015 0.0033766593 -389.32634 0 846300 -389.32634 -389.32634 -3.8040017e-07 9.5927261e-06 5.822563e-06 -1.655649e-05 -389.32634 0 846400 -389.32634 -389.32634 2.2131113e-07 1.7721036e-07 2.4628866e-07 2.4043438e-07 -389.32634 0 846479 -389.32634 -389.32634 2.0462766e-09 2.6628706e-09 1.0928791e-09 2.3830801e-09 -389.32634 0 Loop time of 0.857054 on 1 procs for 577 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326070647 -389.326339772 -389.326339772 Force two-norm initial, final = 0.251476 9.44229e-12 Force max component initial, final = 0.213645 3.20925e-12 Final line search alpha, max atom move = 1 3.20925e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72117 | 0.72117 | 0.72117 | 0.0 | 84.14 Neigh | 0.0065923 | 0.0065923 | 0.0065923 | 0.0 | 0.77 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 3.41 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.08 Other | | 0.09928 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846479 -389.33645 -389.33645 -68.860094 -118.17026 -62.410828 -25.999193 -389.33645 0 846500 -389.33677 -389.33677 -1.0015098 -0.79452747 -2.9464342 0.73643212 -389.33677 0 846600 -389.33678 -389.33678 -0.0062767545 0.046466055 0.0016423758 -0.066938694 -389.33678 0 846700 -389.33678 -389.33678 0.00023767335 0.00047901134 0.00064932827 -0.00041531955 -389.33678 0 846800 -389.33678 -389.33678 7.5814542e-06 -5.5492245e-05 -0.00035043208 0.00042866868 -389.33678 0 846900 -389.33678 -389.33678 1.3234013e-06 1.3824475e-06 1.3581473e-06 1.2296092e-06 -389.33678 0 847000 -389.33678 -389.33678 -3.380403e-08 3.9416605e-08 -1.26226e-07 -1.4602698e-08 -389.33678 0 847088 -389.33678 -389.33678 -2.8422762e-09 -4.6232455e-09 -4.9691435e-09 1.0655605e-09 -389.33678 0 Loop time of 0.475883 on 1 procs for 609 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 = -389.336448936 -389.336784153 -389.336784153 Force two-norm initial, final = 0.175336 9.74922e-12 Force max component initial, final = 0.142381 5.98629e-12 Final line search alpha, max atom move = 1 5.98629e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39773 | 0.39773 | 0.39773 | 0.0 | 83.58 Neigh | 0.0054824 | 0.0054824 | 0.0054824 | 0.0 | 1.15 Comm | 0.014661 | 0.014661 | 0.014661 | 0.0 | 3.08 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.05738 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 847088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847088 -389.35099 -389.35099 -89.050475 -116.12286 -61.612504 -89.416067 -389.35099 0 847100 -389.35129 -389.35129 18.8197 11.925358 26.665881 17.867861 -389.35129 0 847200 -389.35139 -389.35139 -3.75765 -4.117973 -8.4892782 1.3343011 -389.35139 0 847300 -389.35139 -389.35139 0.58518015 0.87859133 0.22952387 0.64742526 -389.35139 0 847400 -389.35139 -389.35139 -0.059063613 -0.3422893 -0.26380704 0.4289055 -389.35139 0 847500 -389.3514 -389.3514 0.00033256511 0.0046172161 -0.00092050441 -0.0026990164 -389.3514 0 847600 -389.3514 -389.3514 0.00032237303 0.00033627524 0.00029715021 0.00033369364 -389.3514 0 847700 -389.3514 -389.3514 -1.5817536e-05 -2.6118215e-05 -2.8502308e-05 7.1679138e-06 -389.3514 0 847800 -389.3514 -389.3514 -7.7358942e-10 2.8030956e-09 4.6853375e-10 -5.5923976e-09 -389.3514 0 847845 -389.3514 -389.3514 1.0677412e-08 1.035804e-08 1.353782e-08 8.1363759e-09 -389.3514 0 Loop time of 0.567567 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350989888 -389.351395045 -389.351395045 Force two-norm initial, final = 0.20072 2.31566e-11 Force max component initial, final = 0.139895 1.63056e-11 Final line search alpha, max atom move = 1 1.63056e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46873 | 0.46873 | 0.46873 | 0.0 | 82.59 Neigh | 0.024816 | 0.024816 | 0.024816 | 0.0 | 4.37 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 3.42 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.05373 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 847845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847845 -389.36324 -389.36324 -73.853672 -82.392355 -49.701398 -89.467263 -389.36324 0 847900 -389.36347 -389.36347 -14.44656 -14.577979 -16.97039 -11.791312 -389.36347 0 848000 -389.36349 -389.36349 0.29321283 0.31282713 0.37216928 0.19464208 -389.36349 0 848100 -389.36349 -389.36349 -0.0076969046 -0.089220213 -0.051791451 0.11792095 -389.36349 0 848200 -389.36349 -389.36349 -0.0043884839 -0.0044206139 -0.0044624909 -0.0042823468 -389.36349 0 848300 -389.36349 -389.36349 -4.8128336e-07 -1.5420734e-06 1.0566177e-06 -9.5839436e-07 -389.36349 0 848361 -389.36349 -389.36349 -2.3676941e-09 -1.6809439e-08 -7.8118709e-09 1.7518227e-08 -389.36349 0 Loop time of 0.432319 on 1 procs for 516 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 = -389.363242107 -389.363492195 -389.363492195 Force two-norm initial, final = 0.164316 3.4969e-11 Force max component initial, final = 0.107763 2.11004e-11 Final line search alpha, max atom move = 1 2.11004e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33669 | 0.33669 | 0.33669 | 0.0 | 77.88 Neigh | 0.039725 | 0.039725 | 0.039725 | 0.0 | 9.19 Comm | 0.015331 | 0.015331 | 0.015331 | 0.0 | 3.55 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.04002 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 94 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 : 848361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848361 -389.36655 -389.36655 -12.159834 13.018802 -31.548243 -17.950061 -389.36655 0 848400 -389.36656 -389.36656 -0.014213524 -0.01688579 -0.0031736379 -0.022581145 -389.36656 0 848500 -389.36656 -389.36656 -0.069268159 -0.031864303 -0.15406785 -0.021872323 -389.36656 0 848600 -389.36656 -389.36656 -0.020026917 -0.010846781 -0.0330978 -0.016136168 -389.36656 0 848700 -389.36656 -389.36656 -0.020187932 -0.013696329 -0.023380263 -0.023487203 -389.36656 0 848800 -389.36656 -389.36656 2.2531508e-06 -1.2007416e-05 -1.8990473e-05 3.7757341e-05 -389.36656 0 848900 -389.36656 -389.36656 -7.1735469e-10 -4.1554816e-09 -1.5570078e-09 3.5604253e-09 -389.36656 0 848965 -389.36656 -389.36656 2.6907014e-08 6.3986099e-09 3.2367429e-08 4.1955004e-08 -389.36656 0 Loop time of 0.460188 on 1 procs for 604 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 = -389.366548987 -389.366559053 -389.366559053 Force two-norm initial, final = 0.0471734 6.44674e-11 Force max component initial, final = 0.0379941 5.05274e-11 Final line search alpha, max atom move = 1 5.05274e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39765 | 0.39765 | 0.39765 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014337 | 0.014337 | 0.014337 | 0.0 | 3.12 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.13 Other | | 0.04746 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 848965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848965 -389.35684 -389.35684 55.132312 104.66731 -9.6575892 70.387212 -389.35684 0 849000 -389.35698 -389.35698 9.0157721 7.7004413 6.8114394 12.535436 -389.35698 0 849100 -389.35699 -389.35699 0.31228961 0.13137944 0.58892833 0.21656105 -389.35699 0 849200 -389.35699 -389.35699 -0.022775807 -0.17640092 0.033996738 0.074076757 -389.35699 0 849300 -389.35699 -389.35699 0.003528522 0.080436163 -0.087980671 0.018130073 -389.35699 0 849400 -389.35699 -389.35699 0.0011508527 0.0021104339 -0.018819673 0.020161797 -389.35699 0 849500 -389.35699 -389.35699 0.0001075661 0.00011198928 0.00012755892 8.3150098e-05 -389.35699 0 849600 -389.35699 -389.35699 -2.703163e-05 -2.6040226e-05 -2.8443074e-05 -2.661159e-05 -389.35699 0 849700 -389.35699 -389.35699 -1.9305383e-07 -1.882951e-07 -2.2300858e-07 -1.6785782e-07 -389.35699 0 849798 -389.35699 -389.35699 -1.5676115e-09 -3.3612201e-09 -2.0299695e-09 6.8835531e-10 -389.35699 0 Loop time of 1.36134 on 1 procs for 833 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 = -389.356844222 -389.356992248 -389.356992248 Force two-norm initial, final = 0.155884 6.16425e-12 Force max component initial, final = 0.126049 4.04797e-12 Final line search alpha, max atom move = 1 4.04797e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1203 | 1.1203 | 1.1203 | 0.0 | 82.29 Neigh | 0.017428 | 0.017428 | 0.017428 | 0.0 | 1.28 Comm | 0.033995 | 0.033995 | 0.033995 | 0.0 | 2.50 Output | 0.015098 | 0.015098 | 0.015098 | 0.0 | 1.11 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.1736 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 849798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849798 -389.33274 -389.33274 105.68256 169.01867 5.7308929 142.29812 -389.33274 0 849800 -389.33277 -389.33277 -2.1665104 -20.134751 27.988808 -14.353588 -389.33277 0 849900 -389.3334 -389.3334 2.1161783 1.8243266 5.075136 -0.55092759 -389.3334 0 850000 -389.33341 -389.33341 0.28012728 0.32272545 0.71547301 -0.19781664 -389.33341 0 850100 -389.33341 -389.33341 0.74098336 0.78764969 1.2765171 0.15878333 -389.33341 0 850200 -389.33341 -389.33341 -0.022350115 -0.020597892 -0.028282618 -0.018169834 -389.33341 0 850300 -389.33341 -389.33341 3.2373791e-05 4.2555089e-05 -6.4702266e-06 6.1036511e-05 -389.33341 0 850400 -389.33341 -389.33341 2.2831722e-06 2.7777685e-06 3.1726534e-06 8.9909458e-07 -389.33341 0 850500 -389.33341 -389.33341 3.3838272e-07 3.2915323e-07 4.2760122e-07 2.5839371e-07 -389.33341 0 850586 -389.33341 -389.33341 2.4017636e-09 1.674194e-09 3.2875312e-09 2.2435656e-09 -389.33341 0 Loop time of 0.834069 on 1 procs for 788 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332738434 -389.33340637 -389.33340637 Force two-norm initial, final = 0.275918 1.24948e-11 Force max component initial, final = 0.20357 3.96087e-12 Final line search alpha, max atom move = 1 3.96087e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68419 | 0.68419 | 0.68419 | 0.0 | 82.03 Neigh | 0.049921 | 0.049921 | 0.049921 | 0.0 | 5.99 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 4.45 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.06197 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 850586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850586 -389.29427 -389.29427 139.75849 193.7349 22.217672 203.3229 -389.29427 0 850600 -389.2955 -389.2955 18.640745 15.339095 20.983768 19.599371 -389.2955 0 850700 -389.29569 -389.29569 4.030262 8.4998705 3.5141453 0.076770212 -389.29569 0 850800 -389.29572 -389.29572 -1.9158272 -3.4059869 0.25586523 -2.5973598 -389.29572 0 850900 -389.29574 -389.29574 -0.0073190251 -0.069623943 0.054208421 -0.0065415529 -389.29574 0 851000 -389.29574 -389.29574 -0.0052933914 -0.0054111092 -0.0020038706 -0.0084651943 -389.29574 0 851100 -389.29574 -389.29574 -0.0024440513 -0.0025779091 -0.0026767043 -0.0020775403 -389.29574 0 851160 -389.29574 -389.29574 8.317057e-05 0.00014613188 0.00014140611 -3.8026284e-05 -389.29574 0 Loop time of 0.839544 on 1 procs for 574 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 = -389.294269217 -389.295740029 -389.295740029 Force two-norm initial, final = 0.359288 6.23073e-07 Force max component initial, final = 0.244941 1.76081e-07 Final line search alpha, max atom move = 1 1.76081e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64288 | 0.64288 | 0.64288 | 0.0 | 76.58 Neigh | 0.064175 | 0.064175 | 0.064175 | 0.0 | 7.64 Comm | 0.032821 | 0.032821 | 0.032821 | 0.0 | 3.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.09894 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 88 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 : 851160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851160 -389.2407 -389.2407 152.17791 170.60648 38.506263 247.42098 -389.2407 0 851200 -389.24312 -389.24312 -23.695597 -31.472992 -23.624728 -15.98907 -389.24312 0 851300 -389.24327 -389.24327 8.1237253 3.443081 17.434233 3.4938624 -389.24327 0 851400 -389.24329 -389.24329 4.968415 9.0406256 3.3656202 2.4989992 -389.24329 0 851500 -389.24329 -389.24329 1.7966672 2.3458663 3.9070043 -0.86286914 -389.24329 0 851600 -389.2433 -389.2433 -0.061426652 0.030733197 -0.3340547 0.11904155 -389.2433 0 851700 -389.2433 -389.2433 -0.0063646338 -0.0066699224 -0.0053439476 -0.0070800315 -389.2433 0 851720 -389.2433 -389.2433 0.0067738396 0.0065222489 0.0070781292 0.0067211408 -389.2433 0 Loop time of 0.470852 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24070241 -389.243295178 -389.243295178 Force two-norm initial, final = 0.402995 1.41891e-05 Force max component initial, final = 0.298149 8.53157e-06 Final line search alpha, max atom move = 1 8.53157e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37117 | 0.37117 | 0.37117 | 0.0 | 78.83 Neigh | 0.039079 | 0.039079 | 0.039079 | 0.0 | 8.30 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 3.38 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.04398 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 851720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851720 -389.17231 -389.17231 123.46582 76.062277 57.919926 236.41525 -389.17231 0 851800 -389.17575 -389.17575 1.5758094 0.071291893 1.4652158 3.1909206 -389.17575 0 851900 -389.17576 -389.17576 0.21881709 0.079230758 1.0949824 -0.51776185 -389.17576 0 852000 -389.17576 -389.17576 0.41709522 0.38251635 0.52534886 0.34342046 -389.17576 0 852100 -389.17576 -389.17576 0.00099362927 -0.0084725703 0.0058242351 0.0056292231 -389.17576 0 852113 -389.17576 -389.17576 -0.0017280552 0.0061432344 -0.0051609005 -0.0061664995 -389.17576 0 Loop time of 0.42223 on 1 procs for 393 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172306941 -389.175763586 -389.175763586 Force two-norm initial, final = 0.371709 1.25084e-05 Force max component initial, final = 0.284967 7.43294e-06 Final line search alpha, max atom move = 1 7.43294e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35323 | 0.35323 | 0.35323 | 0.0 | 83.66 Neigh | 0.028044 | 0.028044 | 0.028044 | 0.0 | 6.64 Comm | 0.010947 | 0.010947 | 0.010947 | 0.0 | 2.59 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.10 Other | | 0.02952 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 852113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852113 -389.0907 -389.0907 101.20267 -16.273153 80.553268 239.32791 -389.0907 0 852200 -389.09474 -389.09474 -2.4738078 -2.2567978 -2.7104415 -2.4541842 -389.09474 0 852300 -389.09474 -389.09474 0.47344735 0.50421964 0.41023047 0.50589194 -389.09474 0 852400 -389.09474 -389.09474 -0.0038893951 -0.012557578 -0.0047788642 0.0056682571 -389.09474 0 852500 -389.09474 -389.09474 3.586559e-05 -0.0001137289 0.00011883786 0.00010248781 -389.09474 0 852600 -389.09474 -389.09474 -4.4151035e-07 -4.7541757e-07 -3.760004e-07 -4.7311308e-07 -389.09474 0 852700 -389.09474 -389.09474 -1.7171762e-08 -2.1123334e-08 -3.9211913e-08 8.8199598e-09 -389.09474 0 852751 -389.09474 -389.09474 2.6091196e-09 5.8928264e-09 4.4529757e-10 1.4892347e-09 -389.09474 0 Loop time of 0.54882 on 1 procs for 638 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 = -389.09069895 -389.094738533 -389.094738533 Force two-norm initial, final = 0.382686 7.71181e-12 Force max component initial, final = 0.288545 7.10793e-12 Final line search alpha, max atom move = 1 7.10793e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43492 | 0.43492 | 0.43492 | 0.0 | 79.25 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 3.59 Comm | 0.045043 | 0.045043 | 0.045043 | 0.0 | 8.21 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.11 Other | | 0.04845 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 51 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 : 852751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852751 -388.99943 -388.99943 135.85509 -27.616528 109.61258 325.56921 -388.99943 0 852800 -389.00408 -389.00408 4.4477968 -1.1808711 4.4974674 10.026794 -389.00408 0 852900 -389.00414 -389.00414 -0.12333437 1.800943 -1.8145026 -0.35644346 -389.00414 0 853000 -389.00415 -389.00415 -0.31028247 0.25701378 -0.17854789 -1.0093133 -389.00415 0 853100 -389.00415 -389.00415 1.1130423 0.41668395 2.1234184 0.79902464 -389.00415 0 853200 -389.00415 -389.00415 0.015773245 0.012283999 0.019572002 0.015463735 -389.00415 0 853300 -389.00415 -389.00415 0.00078877398 0.0010062166 0.00063058728 0.00072951807 -389.00415 0 853395 -389.00415 -389.00415 -4.079272e-05 -1.1128157e-05 -5.3369964e-05 -5.7880039e-05 -389.00415 0 Loop time of 1.16867 on 1 procs for 644 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 = -388.999431974 -389.004145782 -389.004145782 Force two-norm initial, final = 0.481915 9.61157e-08 Force max component initial, final = 0.392605 6.97952e-08 Final line search alpha, max atom move = 1 6.97952e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89775 | 0.89775 | 0.89775 | 0.0 | 76.82 Neigh | 0.092369 | 0.092369 | 0.092369 | 0.0 | 7.90 Comm | 0.048075 | 0.048075 | 0.048075 | 0.0 | 4.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.1296 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 853395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853395 -388.90551 -388.90551 209.50023 33.336777 136.56502 458.59889 -388.90551 0 853400 -388.90965 -388.90965 -55.994264 -78.149849 -51.465542 -38.367402 -388.90965 0 853500 -388.91121 -388.91121 -2.1871017 -2.1476835 -1.659378 -2.7542436 -388.91121 0 853600 -388.91123 -388.91123 0.20236566 0.20982741 0.18890468 0.2083649 -388.91123 0 853700 -388.91123 -388.91123 0.1339457 0.13416628 0.13634631 0.13132453 -388.91123 0 853800 -388.91123 -388.91123 0.061628429 0.05768304 0.076052203 0.051150042 -388.91123 0 853900 -388.91123 -388.91123 6.1738979e-05 8.5880412e-05 5.7505257e-05 4.1831268e-05 -388.91123 0 854000 -388.91123 -388.91123 8.2269728e-06 1.4410381e-05 -5.7702252e-06 1.6040762e-05 -388.91123 0 854002 -388.91123 -388.91123 5.7037645e-06 -3.6012244e-06 7.2041479e-06 1.350837e-05 -388.91123 0 Loop time of 1.01678 on 1 procs for 607 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 = -388.905511393 -388.911228929 -388.911228929 Force two-norm initial, final = 0.630524 1.91478e-08 Force max component initial, final = 0.553187 1.6294e-08 Final line search alpha, max atom move = 1 1.6294e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7413 | 0.7413 | 0.7413 | 0.0 | 72.91 Neigh | 0.089099 | 0.089099 | 0.089099 | 0.0 | 8.76 Comm | 0.034581 | 0.034581 | 0.034581 | 0.0 | 3.40 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.07 Other | | 0.151 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 854002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854002 -388.81735 -388.81735 242.78551 75.393227 135.44117 517.52212 -388.81735 0 854100 -388.82329 -388.82329 0.15415436 0.46455892 -3.9458158 3.9437199 -388.82329 0 854200 -388.8233 -388.8233 0.24632908 0.66351579 -0.099658931 0.17513036 -388.8233 0 854300 -388.8233 -388.8233 0.43396024 0.17142139 0.32890439 0.80155495 -388.8233 0 854400 -388.8233 -388.8233 -0.40933299 -0.37241162 -0.93823893 0.082651581 -388.8233 0 854500 -388.8233 -388.8233 -0.0051422018 -0.00049476366 -0.0068053115 -0.0081265304 -388.8233 0 854600 -388.8233 -388.8233 0.00020248514 9.3327263e-05 -4.461266e-05 0.00055874081 -388.8233 0 854700 -388.8233 -388.8233 -2.0915208e-06 3.3835262e-06 -2.5165621e-06 -7.1415264e-06 -388.8233 0 854800 -388.8233 -388.8233 -2.1254502e-08 -3.3107574e-08 -1.2254509e-08 -1.8401425e-08 -388.8233 0 854900 -388.8233 -388.8233 -6.8678614e-08 -5.0929755e-08 -1.0345726e-07 -5.1648829e-08 -388.8233 0 855000 -388.8233 -388.8233 -8.1101955e-09 -2.7760823e-08 -4.686402e-09 8.1166383e-09 -388.8233 0 855100 -388.8233 -388.8233 2.0049499e-08 5.3347475e-09 6.874913e-08 -1.3935379e-08 -388.8233 0 855171 -388.8233 -388.8233 3.0274708e-08 2.2794063e-08 2.349326e-08 4.4536802e-08 -388.8233 0 Loop time of 0.979455 on 1 procs for 1169 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 = -388.817346971 -388.823298744 -388.823298744 Force two-norm initial, final = 0.69518 6.68443e-11 Force max component initial, final = 0.624546 5.37454e-11 Final line search alpha, max atom move = 1 5.37454e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81555 | 0.81555 | 0.81555 | 0.0 | 83.27 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 2.72 Comm | 0.029019 | 0.029019 | 0.029019 | 0.0 | 2.96 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.12 Other | | 0.1069 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 855171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855171 -388.82157 -388.82157 47.009103 9.4359569 45.419883 86.171468 -388.82157 0 855200 -388.82164 -388.82164 -10.695487 -8.8810466 -19.911272 -3.2941428 -388.82164 0 855300 -388.82165 -388.82165 -0.68217716 0.67798066 -0.91135366 -1.8131585 -388.82165 0 855400 -388.82165 -388.82165 -0.44931896 -0.5582043 0.17423801 -0.96399059 -388.82165 0 855500 -388.82165 -388.82165 -0.071081733 -0.068546388 -0.13575465 -0.0089441628 -388.82165 0 855600 -388.82165 -388.82165 -0.021958656 -0.019459549 -0.014444814 -0.031971605 -388.82165 0 855700 -388.82165 -388.82165 -4.2891737e-05 -4.3543911e-05 -4.0986084e-05 -4.4145217e-05 -388.82165 0 855800 -388.82165 -388.82165 3.3645816e-09 -7.995046e-09 3.0377909e-08 -1.2289118e-08 -388.82165 0 855900 -388.82165 -388.82165 -5.2577004e-09 5.5839145e-09 -1.3679466e-08 -7.6775496e-09 -388.82165 0 855970 -388.82165 -388.82165 -1.8794282e-08 -1.3874496e-08 -2.1620313e-08 -2.0888039e-08 -388.82165 0 Loop time of 0.933864 on 1 procs for 799 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 = -388.82157293 -388.821653644 -388.821653644 Force two-norm initial, final = 0.119928 4.04513e-11 Force max component initial, final = 0.104047 2.61068e-11 Final line search alpha, max atom move = 1 2.61068e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77153 | 0.77153 | 0.77153 | 0.0 | 82.62 Neigh | 0.01023 | 0.01023 | 0.01023 | 0.0 | 1.10 Comm | 0.044403 | 0.044403 | 0.044403 | 0.0 | 4.75 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.016426 | 0.016426 | 0.016426 | 0.0 | 1.76 Other | | 0.09112 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15430 ave 15430 max 15430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15430 Ave neighs/atom = 133.017 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 : 855970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855970 -388.73789 -388.73789 225.23837 69.468877 127.40475 478.84147 -388.73789 0 856000 -388.74274 -388.74274 7.1161944 50.838184 -53.967641 24.47804 -388.74274 0 856100 -388.74332 -388.74332 -1.8964187 -1.8854646 -1.7498646 -2.0539268 -388.74332 0 856200 -388.74332 -388.74332 0.16615365 0.29151272 0.085721206 0.12122702 -388.74332 0 856300 -388.74332 -388.74332 -0.11554536 -0.0032717233 -0.039329476 -0.30403488 -388.74332 0 856400 -388.74332 -388.74332 -0.0010943667 -0.0013613365 -0.0013191673 -0.00060259635 -388.74332 0 856500 -388.74332 -388.74332 -7.2277059e-08 -5.2442682e-07 8.2954639e-07 -5.2195075e-07 -388.74332 0 856562 -388.74332 -388.74332 -3.0872803e-08 -3.0207592e-08 -2.5151295e-08 -3.7259523e-08 -388.74332 0 Loop time of 0.850415 on 1 procs for 592 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 = -388.737893137 -388.743322465 -388.743322465 Force two-norm initial, final = 0.64363 6.9954e-11 Force max component initial, final = 0.578225 4.49915e-11 Final line search alpha, max atom move = 1 4.49915e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66639 | 0.66639 | 0.66639 | 0.0 | 78.36 Neigh | 0.071894 | 0.071894 | 0.071894 | 0.0 | 8.45 Comm | 0.063929 | 0.063929 | 0.063929 | 0.0 | 7.52 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.04747 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15423 ave 15423 max 15423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15423 Ave neighs/atom = 132.957 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 : 856562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856562 -388.67122 -388.67122 221.28455 89.416705 101.86105 472.57589 -388.67122 0 856600 -388.67715 -388.67715 -3.1693021 -7.5307129 -4.2485606 2.271367 -388.67715 0 856700 -388.67749 -388.67749 -0.23833811 -2.6375236 2.1554351 -0.23292577 -388.67749 0 856800 -388.67749 -388.67749 -0.48456734 -0.52655861 0.22360788 -1.1507513 -388.67749 0 856900 -388.67749 -388.67749 0.0046334379 -0.014444024 0.015150235 0.013194103 -388.67749 0 857000 -388.67749 -388.67749 0.00083657629 0.0010538463 0.00092257109 0.00053331145 -388.67749 0 857100 -388.67749 -388.67749 2.3733707e-08 1.3128735e-07 5.2557514e-08 -1.1264374e-07 -388.67749 0 857172 -388.67749 -388.67749 -1.2156973e-08 -1.3071288e-08 -2.8946504e-08 5.5468749e-09 -388.67749 0 Loop time of 0.511411 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671224592 -388.677493576 -388.677493576 Force two-norm initial, final = 0.631672 4.23015e-11 Force max component initial, final = 0.570958 3.49981e-11 Final line search alpha, max atom move = 1 3.49981e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41369 | 0.41369 | 0.41369 | 0.0 | 80.89 Neigh | 0.030802 | 0.030802 | 0.030802 | 0.0 | 6.02 Comm | 0.017254 | 0.017254 | 0.017254 | 0.0 | 3.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.04888 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15423 ave 15423 max 15423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15423 Ave neighs/atom = 132.957 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857172 -388.62454 -388.62454 293.59245 237.7059 125.86352 517.20791 -388.62454 0 857200 -388.63255 -388.63255 0.81227691 32.016983 6.3507098 -35.930862 -388.63255 0 857300 -388.63389 -388.63389 26.692363 22.141894 34.837884 23.097311 -388.63389 0 857400 -388.6339 -388.6339 3.7008934 1.3647542 5.5968103 4.1411157 -388.6339 0 857500 -388.6339 -388.6339 0.4047186 0.97659372 0.90607186 -0.66850979 -388.6339 0 857600 -388.6339 -388.6339 -0.013134031 -0.12199874 -0.054931709 0.13752835 -388.6339 0 857700 -388.6339 -388.6339 0.021775037 0.013599844 0.01860897 0.033116298 -388.6339 0 857800 -388.6339 -388.6339 -0.012387015 -0.010438399 -0.011760906 -0.014961741 -388.6339 0 857900 -388.6339 -388.6339 0.016528224 0.01649148 0.017342201 0.01575099 -388.6339 0 858000 -388.6339 -388.6339 4.0647801e-09 7.9556782e-07 -8.6821465e-07 8.4841168e-08 -388.6339 0 858100 -388.6339 -388.6339 -4.3909675e-09 5.6687586e-08 -4.3883548e-08 -2.597694e-08 -388.6339 0 858167 -388.6339 -388.6339 -2.0294637e-08 -1.9901073e-08 -2.1877101e-08 -1.9105736e-08 -388.6339 0 Loop time of 0.978189 on 1 procs for 995 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 = -388.624544772 -388.633900611 -388.633900611 Force two-norm initial, final = 0.73709 4.29839e-11 Force max component initial, final = 0.625299 2.64834e-11 Final line search alpha, max atom move = 1 2.64834e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82084 | 0.82084 | 0.82084 | 0.0 | 83.91 Neigh | 0.044833 | 0.044833 | 0.044833 | 0.0 | 4.58 Comm | 0.027788 | 0.027788 | 0.027788 | 0.0 | 2.84 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.11 Other | | 0.08344 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15391 ave 15391 max 15391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15391 Ave neighs/atom = 132.681 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 : 858167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858167 -388.60704 -388.60704 309.13263 352.77796 148.77287 425.84707 -388.60704 0 858200 -388.6128 -388.6128 -26.262638 -5.2893443 -19.384709 -54.113861 -388.6128 0 858300 -388.61398 -388.61398 6.8695735 7.1695467 3.8105824 9.6285914 -388.61398 0 858400 -388.61402 -388.61402 -2.0077961 4.2119182 1.8530712 -12.088378 -388.61402 0 858500 -388.61403 -388.61403 -0.8696192 -0.81065348 -1.2748153 -0.52338879 -388.61403 0 858600 -388.61403 -388.61403 0.0032238361 0.0021905073 0.0045449024 0.0029360988 -388.61403 0 858700 -388.61403 -388.61403 3.5077094e-05 3.3640841e-05 3.8921475e-05 3.2668965e-05 -388.61403 0 858800 -388.61403 -388.61403 5.0917484e-09 -1.4984226e-08 -4.2610879e-08 7.287035e-08 -388.61403 0 858900 -388.61403 -388.61403 1.3011103e-09 1.1642518e-09 -1.0195546e-08 1.2934625e-08 -388.61403 0 858922 -388.61403 -388.61403 -3.5370382e-10 -1.8472489e-09 -2.0642678e-09 2.8504053e-09 -388.61403 0 Loop time of 0.788985 on 1 procs for 755 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 = -388.607037253 -388.614028198 -388.614028198 Force two-norm initial, final = 0.712201 7.50347e-12 Force max component initial, final = 0.515414 3.45018e-12 Final line search alpha, max atom move = 1 3.45018e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6299 | 0.6299 | 0.6299 | 0.0 | 79.84 Neigh | 0.072854 | 0.072854 | 0.072854 | 0.0 | 9.23 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 2.98 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.10 Other | | 0.06175 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15383 Ave neighs/atom = 132.612 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 : 858922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858922 -388.60541 -388.60541 261.36664 347.69515 129.5324 306.87237 -388.60541 0 859000 -388.6087 -388.6087 -12.544472 -12.636116 -11.002662 -13.994638 -388.6087 0 859100 -388.60885 -388.60885 -0.75796613 -0.23652069 -1.7098378 -0.32753988 -388.60885 0 859200 -388.60886 -388.60886 0.59604073 -0.072619694 1.5932526 0.26748928 -388.60886 0 859300 -388.60886 -388.60886 0.029760298 0.00040124176 -0.0510076 0.13988725 -388.60886 0 859350 -388.60886 -388.60886 0.081087752 0.088081411 0.066503472 0.088678375 -388.60886 0 Loop time of 0.756346 on 1 procs for 428 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 = -388.605407887 -388.608855451 -388.608855451 Force two-norm initial, final = 0.59289 0.000202887 Force max component initial, final = 0.421318 0.000107465 Final line search alpha, max atom move = 1 0.000107465 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56381 | 0.56381 | 0.56381 | 0.0 | 74.54 Neigh | 0.067382 | 0.067382 | 0.067382 | 0.0 | 8.91 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 1.84 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.06 Other | | 0.1107 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15375 ave 15375 max 15375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15375 Ave neighs/atom = 132.543 Neighbor list builds = 91 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 : 859350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859350 -388.60715 -388.60715 149.28526 227.69365 71.531504 148.63064 -388.60715 0 859400 -388.60788 -388.60788 -108.31678 -110.27756 -105.04706 -109.62572 -388.60788 0 859500 -388.60794 -388.60794 0.19552677 0.59090825 -0.82661765 0.82228972 -388.60794 0 859600 -388.60794 -388.60794 -0.043748084 1.0000391 -0.025308842 -1.1059745 -388.60794 0 859700 -388.60794 -388.60794 0.018682415 -0.0053703132 0.034715461 0.026702097 -388.60794 0 859800 -388.60794 -388.60794 -5.2985676e-06 -4.4166701e-05 3.6942486e-05 -8.6714879e-06 -388.60794 0 859900 -388.60794 -388.60794 -1.2669747e-06 -1.1968914e-06 -1.036856e-06 -1.5671766e-06 -388.60794 0 860000 -388.60794 -388.60794 1.6681913e-08 -1.5944022e-08 2.2261913e-08 4.3727848e-08 -388.60794 0 860100 -388.60794 -388.60794 3.1583022e-09 3.921145e-09 2.805999e-09 2.7477627e-09 -388.60794 0 860156 -388.60794 -388.60794 -6.9075435e-10 -1.4238751e-09 -5.0778112e-09 4.4294232e-09 -388.60794 0 Loop time of 1.161 on 1 procs for 806 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 = -388.607150593 -388.607943461 -388.607943461 Force two-norm initial, final = 0.344344 8.50064e-12 Force max component initial, final = 0.276155 6.16193e-12 Final line search alpha, max atom move = 1 6.16193e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97225 | 0.97225 | 0.97225 | 0.0 | 83.74 Neigh | 0.052934 | 0.052934 | 0.052934 | 0.0 | 4.56 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 1.74 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.07 Other | | 0.1146 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 860156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860156 -388.60763 -388.60763 55.557937 92.014322 20.373991 54.285498 -388.60763 0 860200 -388.60771 -388.60771 -6.3049113 -7.1695101 -5.6747333 -6.0704904 -388.60771 0 860300 -388.60772 -388.60772 -1.7833387 -1.2124229 -2.2936834 -1.8439097 -388.60772 0 860400 -388.60772 -388.60772 -3.0947625 -3.0609935 -3.4027081 -2.8205858 -388.60772 0 860500 -388.60773 -388.60773 -1.9026827 -2.0004711 -1.861675 -1.845902 -388.60773 0 860600 -388.60773 -388.60773 -0.2657431 -0.31543596 -0.25194983 -0.22984351 -388.60773 0 860700 -388.60773 -388.60773 0.10207241 0.09296144 -0.038449344 0.25170514 -388.60773 0 860741 -388.60773 -388.60773 0.0068787033 0.0093040077 0.010494809 0.00083729364 -388.60773 0 Loop time of 0.416924 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60762527 -388.607731766 -388.607731766 Force two-norm initial, final = 0.132991 2.05978e-05 Force max component initial, final = 0.11165 1.27372e-05 Final line search alpha, max atom move = 1 1.27372e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36138 | 0.36138 | 0.36138 | 0.0 | 86.68 Neigh | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.34 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 3.09 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.04061 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 860741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860741 -388.60785 -388.60785 -60.721604 -85.214217 -37.603777 -59.346816 -388.60785 0 860800 -388.60795 -388.60795 -1.01736 -9.2561571 2.0502255 4.1538515 -388.60795 0 860900 -388.60797 -388.60797 -3.0833198 -2.5169715 -4.0741238 -2.6588641 -388.60797 0 861000 -388.60797 -388.60797 -0.68626175 -0.45036708 -1.4348784 -0.17353973 -388.60797 0 861100 -388.60797 -388.60797 0.0019933595 0.0046934966 0.0041069594 -0.0028203773 -388.60797 0 861200 -388.60797 -388.60797 0.005751447 0.005561323 0.0060546712 0.0056383467 -388.60797 0 861300 -388.60797 -388.60797 -6.9819994e-07 -1.0508346e-06 -8.5367614e-07 -1.9008904e-07 -388.60797 0 861400 -388.60797 -388.60797 1.1648679e-08 1.3487068e-06 -4.0628956e-07 -9.0747116e-07 -388.60797 0 861500 -388.60797 -388.60797 3.2321195e-09 2.5701314e-09 5.0118389e-09 2.1143883e-09 -388.60797 0 861600 -388.60797 -388.60797 1.2475372e-09 -1.6957818e-09 1.5232601e-09 3.9151334e-09 -388.60797 0 861605 -388.60797 -388.60797 9.6561412e-11 2.257557e-10 -5.790132e-10 6.4294174e-10 -388.60797 0 Loop time of 1.20682 on 1 procs for 864 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 = -388.607850028 -388.607972772 -388.607972772 Force two-norm initial, final = 0.1352 1.88453e-12 Force max component initial, final = 0.103417 7.80254e-13 Final line search alpha, max atom move = 1 7.80254e-13 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99498 | 0.99498 | 0.99498 | 0.0 | 82.45 Neigh | 0.05621 | 0.05621 | 0.05621 | 0.0 | 4.66 Comm | 0.034451 | 0.034451 | 0.034451 | 0.0 | 2.85 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.07 Other | | 0.1201 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 108 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 : 861605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861605 -388.60815 -388.60815 -153.33633 -220.69207 -90.69626 -148.62068 -388.60815 0 861700 -388.60892 -388.60892 26.75116 43.647396 22.7056 13.900485 -388.60892 0 861800 -388.60893 -388.60893 0.0354296 -0.45343576 0.38282396 0.1769006 -388.60893 0 861900 -388.60893 -388.60893 0.22579351 0.16988273 0.22425286 0.28324495 -388.60893 0 862000 -388.60893 -388.60893 0.00028529001 0.00039155159 -0.0011639155 0.0016282339 -388.60893 0 862100 -388.60893 -388.60893 -4.1253262e-06 -4.2186984e-06 -2.7210198e-05 1.9052918e-05 -388.60893 0 862200 -388.60893 -388.60893 -9.7914133e-07 -8.9509521e-07 -1.2446991e-06 -7.9762961e-07 -388.60893 0 862300 -388.60893 -388.60893 2.5900075e-09 -6.0316537e-09 6.7854307e-09 7.0162455e-09 -388.60893 0 862325 -388.60893 -388.60893 -6.5245791e-09 -1.5423622e-08 -5.169343e-09 1.0192276e-09 -388.60893 0 Loop time of 0.576971 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60814505 -388.608934503 -388.608934503 Force two-norm initial, final = 0.344295 2.05432e-11 Force max component initial, final = 0.267784 1.8709e-11 Final line search alpha, max atom move = 1 1.8709e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48196 | 0.48196 | 0.48196 | 0.0 | 83.53 Neigh | 0.019102 | 0.019102 | 0.019102 | 0.0 | 3.31 Comm | 0.019202 | 0.019202 | 0.019202 | 0.0 | 3.33 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.05584 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 862325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862325 -388.61089 -388.61089 -232.90653 -301.37908 -150.59475 -246.74577 -388.61089 0 862400 -388.61337 -388.61337 4.0318476 -14.67746 22.313547 4.4594557 -388.61337 0 862500 -388.61347 -388.61347 -10.217621 -9.8091162 -11.096962 -9.746786 -388.61347 0 862600 -388.61347 -388.61347 3.5184567 2.5258491 3.5040055 4.5255155 -388.61347 0 862700 -388.61347 -388.61347 0.74663365 0.69652761 1.6857415 -0.14236818 -388.61347 0 862800 -388.61347 -388.61347 -0.04333609 -0.011973717 0.012479128 -0.13051368 -388.61347 0 862900 -388.61347 -388.61347 -0.00044246001 -0.00075250008 0.0020790716 -0.0026539516 -388.61347 0 863000 -388.61347 -388.61347 -1.0674809e-07 -3.5892482e-08 -1.754221e-07 -1.0892968e-07 -388.61347 0 863100 -388.61347 -388.61347 4.6137729e-08 4.2815896e-07 -1.9308284e-07 -9.6662936e-08 -388.61347 0 863200 -388.61347 -388.61347 -8.5112959e-08 -5.5171638e-08 -1.67802e-07 -3.2365241e-08 -388.61347 0 863300 -388.61347 -388.61347 6.2766466e-09 5.4880764e-09 9.0777553e-10 1.2434088e-08 -388.61347 0 863399 -388.61347 -388.61347 2.0686829e-09 -6.7957591e-10 1.0110572e-09 5.8745674e-09 -388.61347 0 Loop time of 1.39964 on 1 procs for 1074 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 = -388.610893399 -388.613474788 -388.613474788 Force two-norm initial, final = 0.513845 7.66819e-12 Force max component initial, final = 0.365521 7.1239e-12 Final line search alpha, max atom move = 1 7.1239e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 76.99 Neigh | 0.15366 | 0.15366 | 0.15366 | 0.0 | 10.98 Comm | 0.060226 | 0.060226 | 0.060226 | 0.0 | 4.30 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.08 Other | | 0.1068 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 167 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 : 863399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863399 -388.62403 -388.62403 -269.67377 -294.14121 -196.89796 -317.98213 -388.62403 0 863400 -388.6241 -388.6241 24.187654 9.8357904 79.181871 -16.454699 -388.6241 0 863500 -388.62907 -388.62907 -48.933441 -37.900017 12.10057 -121.00087 -388.62907 0 863600 -388.62915 -388.62915 -0.46336871 2.1471466 -1.4796301 -2.0576226 -388.62915 0 863700 -388.62916 -388.62916 1.2231887 -0.99447889 2.2963827 2.3676623 -388.62916 0 863800 -388.62916 -388.62916 -0.0087752413 0.018105609 -0.044897556 0.00046622323 -388.62916 0 863900 -388.62916 -388.62916 -0.0085022721 -0.010795119 -0.0069743944 -0.0077373026 -388.62916 0 864000 -388.62916 -388.62916 -0.00060473885 7.3688128e-05 -0.0011940497 -0.00069385494 -388.62916 0 864100 -388.62916 -388.62916 -4.4617564e-06 -2.9840921e-05 2.6683791e-05 -1.0228139e-05 -388.62916 0 864200 -388.62916 -388.62916 -5.1425692e-07 -5.6901146e-07 -3.1595348e-07 -6.5780583e-07 -388.62916 0 864300 -388.62916 -388.62916 -5.7809035e-09 -1.1132379e-08 1.0363475e-08 -1.6573807e-08 -388.62916 0 864313 -388.62916 -388.62916 -1.8759736e-10 -1.1538322e-09 2.6725122e-09 -2.0814721e-09 -388.62916 0 Loop time of 1.02021 on 1 procs for 914 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 = -388.624031378 -388.629156366 -388.629156366 Force two-norm initial, final = 0.591559 6.4828e-12 Force max component initial, final = 0.385352 3.23542e-12 Final line search alpha, max atom move = 1 3.23542e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82921 | 0.82921 | 0.82921 | 0.0 | 81.28 Neigh | 0.070117 | 0.070117 | 0.070117 | 0.0 | 6.87 Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 2.85 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.09 Other | | 0.09065 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 153 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 : 864313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864313 -388.65574 -388.65574 -279.17694 -213.43169 -203.87209 -420.22703 -388.65574 0 864400 -388.66538 -388.66538 -126.78419 -138.82466 -135.3397 -106.18823 -388.66538 0 864500 -388.66608 -388.66608 -34.936035 -19.43799 -24.371728 -60.998386 -388.66608 0 864600 -388.66624 -388.66624 -14.08879 -9.758486 -11.171105 -21.336778 -388.66624 0 864700 -388.66626 -388.66626 4.6249944 3.4399334 5.779961 4.6550889 -388.66626 0 864800 -388.66626 -388.66626 0.88527771 1.5965925 1.0900602 -0.030819506 -388.66626 0 864900 -388.66626 -388.66626 1.4668974 1.1668288 2.3502676 0.88359576 -388.66626 0 865000 -388.66626 -388.66626 1.1627231 0.66889735 1.3425403 1.4767315 -388.66626 0 865100 -388.66627 -388.66627 0.7408415 1.5009252 1.2219936 -0.50039431 -388.66627 0 865200 -388.66627 -388.66627 0.1857544 0.064635999 0.336795 0.15583221 -388.66627 0 865300 -388.66627 -388.66627 0.15423958 -0.060793032 0.44701275 0.076499003 -388.66627 0 865400 -388.66627 -388.66627 0.015459965 0.041106536 0.010107239 -0.0048338817 -388.66627 0 865500 -388.66627 -388.66627 0.00057386453 0.00037813245 0.00082166638 0.00052179476 -388.66627 0 865600 -388.66627 -388.66627 1.1436425e-05 -5.4683889e-05 2.4325604e-05 6.4667559e-05 -388.66627 0 865700 -388.66627 -388.66627 2.5984879e-08 4.05321e-08 1.8124083e-08 1.9298455e-08 -388.66627 0 865800 -388.66627 -388.66627 -3.2852109e-09 5.1516508e-09 2.1102296e-08 -3.610958e-08 -388.66627 0 865838 -388.66627 -388.66627 1.1527049e-08 1.9373117e-08 1.9445615e-09 1.3263468e-08 -388.66627 0 Loop time of 1.98774 on 1 procs for 1525 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655739262 -388.666267484 -388.666267484 Force two-norm initial, final = 0.647265 2.86023e-11 Force max component initial, final = 0.508745 2.34201e-11 Final line search alpha, max atom move = 1 2.34201e-11 Iterations, force evaluations = 1525 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5106 | 1.5106 | 1.5106 | 0.0 | 76.00 Neigh | 0.20681 | 0.20681 | 0.20681 | 0.0 | 10.40 Comm | 0.063229 | 0.063229 | 0.063229 | 0.0 | 3.18 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.08 Other | | 0.2053 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 430 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865838 -388.72209 -388.72209 -287.27025 -125.63583 -170.73511 -565.43982 -388.72209 0 865900 -388.7319 -388.7319 -167.92916 -62.920813 -202.78655 -238.08011 -388.7319 0 866000 -388.73315 -388.73315 21.216291 31.927232 10.049139 21.672503 -388.73315 0 866100 -388.73319 -388.73319 -2.2476493 -1.5044034 -1.1211052 -4.1174392 -388.73319 0 866200 -388.73319 -388.73319 0.40841337 0.44707383 0.44135408 0.33681219 -388.73319 0 866300 -388.73319 -388.73319 0.015118444 0.016166679 0.016926556 0.012262098 -388.73319 0 866400 -388.73319 -388.73319 0.00023704269 -0.001248786 0.00051226081 0.0014476533 -388.73319 0 866500 -388.73319 -388.73319 0.0004743509 0.00040631662 0.00049331694 0.00052341913 -388.73319 0 866600 -388.73319 -388.73319 2.1892084e-08 -1.0421491e-07 1.3767842e-07 3.2212744e-08 -388.73319 0 866694 -388.73319 -388.73319 -6.9159602e-08 -7.099369e-08 -5.2734953e-08 -8.3750161e-08 -388.73319 0 Loop time of 0.76316 on 1 procs for 856 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 = -388.722086555 -388.733193426 -388.733193426 Force two-norm initial, final = 0.75988 1.47257e-10 Force max component initial, final = 0.683574 1.01275e-10 Final line search alpha, max atom move = 1 1.01275e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57514 | 0.57514 | 0.57514 | 0.0 | 75.36 Neigh | 0.089819 | 0.089819 | 0.089819 | 0.0 | 11.77 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 3.29 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.11 Other | | 0.0721 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 173 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 : 866694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866694 -388.81245 -388.81245 -297.87424 -91.598832 -161.30656 -640.71733 -388.81245 0 866700 -388.81705 -388.81705 15.350618 12.074633 16.542006 17.435214 -388.81705 0 866800 -388.82154 -388.82154 2.2782558 5.6178336 -1.1932593 2.4101932 -388.82154 0 866900 -388.82155 -388.82155 -0.14806189 -1.8730745 -0.25313475 1.6820235 -388.82155 0 867000 -388.82155 -388.82155 0.013256149 0.2518104 -0.035789595 -0.17625236 -388.82155 0 867100 -388.82155 -388.82155 -0.00015164719 -0.0064267943 0.0029127307 0.003059122 -388.82155 0 867200 -388.82155 -388.82155 6.0563363e-05 0.00020447558 -0.00083498609 0.00081220059 -388.82155 0 867300 -388.82155 -388.82155 2.2011413e-08 -1.7798507e-07 1.0038129e-07 1.4363802e-07 -388.82155 0 867400 -388.82155 -388.82155 -5.6649483e-10 7.0680349e-10 1.1710274e-09 -3.5773154e-09 -388.82155 0 867420 -388.82155 -388.82155 -7.4013238e-08 -6.6778215e-08 -1.1046314e-07 -4.4798361e-08 -388.82155 0 Loop time of 0.885581 on 1 procs for 726 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 = -388.812446769 -388.821550871 -388.821550871 Force two-norm initial, final = 0.837386 1.65081e-10 Force max component initial, final = 0.773697 1.33273e-10 Final line search alpha, max atom move = 1 1.33273e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72119 | 0.72119 | 0.72119 | 0.0 | 81.44 Neigh | 0.081683 | 0.081683 | 0.081683 | 0.0 | 9.22 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 2.43 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.06022 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 867420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867420 -388.91712 -388.91712 -329.12433 -108.5058 -172.06971 -706.79748 -388.91712 0 867500 -388.92619 -388.92619 -3.6353097 -70.249477 24.089268 35.25428 -388.92619 0 867600 -388.92632 -388.92632 0.72103278 1.1998233 0.1875322 0.77574288 -388.92632 0 867700 -388.92632 -388.92632 0.52031241 -0.25362348 0.5542679 1.2602928 -388.92632 0 867800 -388.92632 -388.92632 -1.1040632 -1.6040446 -0.65984969 -1.0482954 -388.92632 0 867900 -388.92632 -388.92632 -0.6562162 -0.63507026 -0.88564361 -0.44793472 -388.92632 0 868000 -388.92632 -388.92632 -0.027033978 0.017857039 -0.061602491 -0.037356484 -388.92632 0 868100 -388.92632 -388.92632 -0.016580066 -0.056342732 -0.028445646 0.035048182 -388.92632 0 868200 -388.92632 -388.92632 -2.0996907e-05 -0.0005998122 -0.0002500487 0.00078687018 -388.92632 0 868300 -388.92632 -388.92632 -2.0911362e-05 -0.00018876579 2.6735842e-05 9.9295863e-05 -388.92632 0 868306 -388.92632 -388.92632 -1.4100505e-05 -9.1706351e-05 -4.2774559e-05 9.2179397e-05 -388.92632 0 Loop time of 1.07285 on 1 procs for 886 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 = -388.917123459 -388.926318272 -388.926318272 Force two-norm initial, final = 0.923751 1.65546e-07 Force max component initial, final = 0.852759 1.11237e-07 Final line search alpha, max atom move = 1 1.11237e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83792 | 0.83792 | 0.83792 | 0.0 | 78.10 Neigh | 0.049872 | 0.049872 | 0.049872 | 0.0 | 4.65 Comm | 0.044194 | 0.044194 | 0.044194 | 0.0 | 4.12 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.1396 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 868306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868306 -389.03472 -389.03472 -333.1235 -85.775783 -162.94474 -750.64997 -389.03472 0 868400 -389.04396 -389.04396 -15.528766 -4.4841082 -30.579406 -11.522784 -389.04396 0 868500 -389.04411 -389.04411 1.3818374 1.3546739 -2.5570203 5.3478586 -389.04411 0 868600 -389.04412 -389.04412 0.27084127 -0.064413964 0.51627327 0.36066451 -389.04412 0 868700 -389.04412 -389.04412 0.41063782 0.35023723 0.41494274 0.46673349 -389.04412 0 868800 -389.04412 -389.04412 0.028475567 0.037944017 -0.0091231569 0.056605841 -389.04412 0 868900 -389.04412 -389.04412 0.1230195 0.10314902 0.098579496 0.16732999 -389.04412 0 869000 -389.04412 -389.04412 -0.003850278 -0.0038682578 -0.0082745517 0.00059197569 -389.04412 0 869100 -389.04412 -389.04412 0.00032368159 0.00080988766 -0.00033562054 0.00049677764 -389.04412 0 869200 -389.04412 -389.04412 2.7653702e-06 3.1953316e-06 3.3782204e-06 1.7225587e-06 -389.04412 0 869300 -389.04412 -389.04412 -4.6736878e-08 -4.3886431e-08 -4.4071753e-08 -5.2252448e-08 -389.04412 0 869330 -389.04412 -389.04412 2.9316503e-08 3.1972959e-08 2.9046974e-08 2.6929575e-08 -389.04412 0 Loop time of 1.44525 on 1 procs for 1024 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 = -389.034721204 -389.044115988 -389.044115988 Force two-norm initial, final = 0.973093 6.14369e-11 Force max component initial, final = 0.904974 3.85093e-11 Final line search alpha, max atom move = 1 3.85093e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.2058 | 1.2058 | 0.0 | 83.43 Neigh | 0.051126 | 0.051126 | 0.051126 | 0.0 | 3.54 Comm | 0.041288 | 0.041288 | 0.041288 | 0.0 | 2.86 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.08 Other | | 0.1457 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 869330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869330 -389.15988 -389.15988 -293.7156 -39.905855 -117.39599 -723.84497 -389.15988 0 869400 -389.16839 -389.16839 31.688981 33.796269 71.880895 -10.610222 -389.16839 0 869500 -389.16865 -389.16865 0.50285206 1.4540096 0.38868356 -0.33413694 -389.16865 0 869600 -389.16865 -389.16865 0.3058016 0.93000639 0.69912174 -0.71172331 -389.16865 0 869700 -389.16865 -389.16865 0.081536849 0.14060149 0.16928918 -0.065280131 -389.16865 0 869800 -389.16865 -389.16865 0.10505986 0.17737167 0.089258106 0.048549789 -389.16865 0 869900 -389.16865 -389.16865 0.092064174 0.15694666 0.23020498 -0.11095912 -389.16865 0 870000 -389.16865 -389.16865 0.20159975 0.17886144 0.26077731 0.1651605 -389.16865 0 870100 -389.16865 -389.16865 -9.9739353e-05 -0.045553599 0.043710256 0.0015441249 -389.16865 0 870200 -389.16865 -389.16865 -3.7620884e-06 -4.8897887e-05 1.1591718e-05 2.6019904e-05 -389.16865 0 870300 -389.16865 -389.16865 9.3425951e-09 -7.0920253e-07 2.8286985e-07 4.5436047e-07 -389.16865 0 870391 -389.16865 -389.16865 -6.5288926e-09 -7.191699e-09 -5.9898969e-09 -6.4050819e-09 -389.16865 0 Loop time of 1.0335 on 1 procs for 1061 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 = -389.1598764 -389.168651928 -389.168651928 Force two-norm initial, final = 0.93169 1.5972e-11 Force max component initial, final = 0.872083 8.65731e-12 Final line search alpha, max atom move = 1 8.65731e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83971 | 0.83971 | 0.83971 | 0.0 | 81.25 Neigh | 0.051936 | 0.051936 | 0.051936 | 0.0 | 5.03 Comm | 0.029447 | 0.029447 | 0.029447 | 0.0 | 2.85 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.11 Other | | 0.1111 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 113 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 : 870391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870391 -389.28445 -389.28445 -243.101 -41.588113 -45.130791 -642.58411 -389.28445 0 870400 -389.29034 -389.29034 -129.58674 -277.3904 -281.39341 170.02357 -389.29034 0 870500 -389.29169 -389.29169 -5.4777878 0.76143118 -8.4546952 -8.7400994 -389.29169 0 870600 -389.29173 -389.29173 -3.5890983 -3.3155353 -2.5237919 -4.9279677 -389.29173 0 870700 -389.29175 -389.29175 -2.5677375 -2.8005821 0.88718831 -5.7898188 -389.29175 0 870800 -389.29176 -389.29176 0.0037768916 -0.032113318 0.094813617 -0.051369624 -389.29176 0 870900 -389.29176 -389.29176 -0.011590327 -0.014169442 -0.0097183964 -0.010883142 -389.29176 0 871000 -389.29176 -389.29176 0.00053579812 -0.00043344797 0.0010791729 0.0009616694 -389.29176 0 871100 -389.29176 -389.29176 -1.1744648e-06 1.8509668e-05 4.2427921e-06 -2.6275854e-05 -389.29176 0 871200 -389.29176 -389.29176 1.0576221e-08 -5.6954656e-08 1.79131e-07 -9.044768e-08 -389.29176 0 871284 -389.29176 -389.29176 -1.1497332e-11 1.0506833e-09 -2.7012252e-09 1.6160499e-09 -389.29176 0 Loop time of 0.914935 on 1 procs for 893 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 = -389.284446439 -389.29176463 -389.29176463 Force two-norm initial, final = 0.829318 4.38321e-12 Force max component initial, final = 0.773797 3.25171e-12 Final line search alpha, max atom move = 1 3.25171e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6863 | 0.6863 | 0.6863 | 0.0 | 75.01 Neigh | 0.11022 | 0.11022 | 0.11022 | 0.0 | 12.05 Comm | 0.027979 | 0.027979 | 0.027979 | 0.0 | 3.06 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.10 Other | | 0.08931 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 871284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871284 -389.39817 -389.39817 -188.87873 -80.279188 26.276718 -512.63372 -389.39817 0 871300 -389.40297 -389.40297 89.84259 74.751221 142.14395 52.632597 -389.40297 0 871400 -389.4033 -389.4033 4.0175486 5.0770208 5.8047019 1.170923 -389.4033 0 871500 -389.40331 -389.40331 -1.7426546 -2.0238547 -2.0167037 -1.1874054 -389.40331 0 871600 -389.40331 -389.40331 0.14073442 0.0065550759 -0.51880513 0.93445332 -389.40331 0 871700 -389.40331 -389.40331 -0.0020077693 -0.0028700402 -0.0026234834 -0.00052978439 -389.40331 0 871800 -389.40331 -389.40331 -0.00024422388 -0.00020508507 -0.00027832679 -0.00024925976 -389.40331 0 871900 -389.40331 -389.40331 -3.5894347e-08 3.0614485e-06 -1.0314217e-06 -2.1377098e-06 -389.40331 0 872000 -389.40331 -389.40331 3.7786488e-09 3.3108447e-08 2.9857421e-08 -5.1629922e-08 -389.40331 0 872025 -389.40331 -389.40331 2.6452975e-09 -1.2015666e-09 -2.5023319e-09 1.1639791e-08 -389.40331 0 Loop time of 0.691147 on 1 procs for 741 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 = -389.398171839 -389.403305646 -389.403305646 Force two-norm initial, final = 0.675182 3.27292e-11 Force max component initial, final = 0.617109 1.40154e-11 Final line search alpha, max atom move = 1 1.40154e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56046 | 0.56046 | 0.56046 | 0.0 | 81.09 Neigh | 0.044683 | 0.044683 | 0.044683 | 0.0 | 6.47 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 3.13 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.12 Other | | 0.06338 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872025 -389.49189 -389.49189 -173.82019 -153.08916 41.992288 -410.36369 -389.49189 0 872100 -389.49547 -389.49547 -7.9282969 -17.898044 7.1142953 -13.001142 -389.49547 0 872200 -389.49548 -389.49548 0.95860181 1.0291682 1.3828347 0.46380246 -389.49548 0 872300 -389.49548 -389.49548 -0.00057092652 -0.0032783778 0.0032890508 -0.0017234525 -389.49548 0 872400 -389.49548 -389.49548 4.7388857e-06 -8.1026651e-05 -8.6044752e-05 0.00018128806 -389.49548 0 872500 -389.49548 -389.49548 3.4850289e-06 3.5736791e-06 2.0144212e-06 4.8669864e-06 -389.49548 0 872595 -389.49548 -389.49548 8.5121458e-09 2.4611766e-09 3.7866568e-09 1.9288604e-08 -389.49548 0 Loop time of 0.504882 on 1 procs for 570 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 = -389.491894924 -389.495482446 -389.495482446 Force two-norm initial, final = 0.571446 2.39301e-11 Force max component initial, final = 0.49389 2.32183e-11 Final line search alpha, max atom move = 1 2.32183e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41754 | 0.41754 | 0.41754 | 0.0 | 82.70 Neigh | 0.020887 | 0.020887 | 0.020887 | 0.0 | 4.14 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.05071 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 872595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872595 -389.56182 -389.56182 -149.50903 -176.4543 32.764416 -304.83721 -389.56182 0 872600 -389.56349 -389.56349 -59.009721 -21.88383 -81.101436 -74.043896 -389.56349 0 872700 -389.56393 -389.56393 0.53348028 -1.0017253 0.46203765 2.1401285 -389.56393 0 872800 -389.56393 -389.56393 0.72826217 0.56430316 0.60831835 1.012165 -389.56393 0 872900 -389.56393 -389.56393 0.17286568 0.17051171 -0.097536059 0.44562139 -389.56393 0 873000 -389.56393 -389.56393 0.0062386259 0.0183606 0.009232623 -0.0088773456 -389.56393 0 873100 -389.56393 -389.56393 -3.0533304e-05 -2.4117494e-05 -3.0607752e-05 -3.6874665e-05 -389.56393 0 873200 -389.56393 -389.56393 -3.1263189e-06 -1.6418488e-06 -6.2602505e-06 -1.4768574e-06 -389.56393 0 873300 -389.56393 -389.56393 -8.2952664e-09 -7.9650209e-09 -7.8259233e-09 -9.094855e-09 -389.56393 0 873350 -389.56393 -389.56393 -1.5013459e-09 2.1803292e-10 -2.2708716e-09 -2.4511988e-09 -389.56393 0 Loop time of 0.804262 on 1 procs for 755 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 = -389.5618203 -389.563926625 -389.563926625 Force two-norm initial, final = 0.455243 5.31445e-12 Force max component initial, final = 0.366814 2.94982e-12 Final line search alpha, max atom move = 1 2.94982e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67895 | 0.67895 | 0.67895 | 0.0 | 84.42 Neigh | 0.020514 | 0.020514 | 0.020514 | 0.0 | 2.55 Comm | 0.019976 | 0.019976 | 0.019976 | 0.0 | 2.48 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.10 Other | | 0.08385 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 873350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873350 -389.60609 -389.60609 -90.868272 -134.13619 27.795089 -166.26371 -389.60609 0 873400 -389.60679 -389.60679 -1.5015127 -3.8293278 2.791497 -3.4667072 -389.60679 0 873500 -389.60681 -389.60681 1.1508373 -1.9583345 2.3434917 3.0673546 -389.60681 0 873600 -389.60681 -389.60681 -0.099718444 -0.24906021 -0.76094793 0.7108528 -389.60681 0 873700 -389.60681 -389.60681 -0.18383583 -0.16180989 -0.33783102 -0.051866568 -389.60681 0 873800 -389.60681 -389.60681 0.002814366 0.0028789009 0.0025994406 0.0029647566 -389.60681 0 873900 -389.60681 -389.60681 0.00061516273 0.00054069536 0.00067609662 0.00062869623 -389.60681 0 874000 -389.60681 -389.60681 2.9456383e-07 -3.2601494e-07 6.7372278e-07 5.3598365e-07 -389.60681 0 874100 -389.60681 -389.60681 9.7960947e-08 2.0682756e-07 4.5289735e-08 4.1765544e-08 -389.60681 0 874200 -389.60681 -389.60681 3.2245126e-09 2.9784878e-09 2.2139693e-09 4.4810807e-09 -389.60681 0 874280 -389.60681 -389.60681 2.0389917e-09 -9.9448715e-10 5.7501857e-10 6.5364437e-09 -389.60681 0 Loop time of 0.998453 on 1 procs for 930 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 = -389.606087466 -389.606811088 -389.606811088 Force two-norm initial, final = 0.275022 9.73801e-12 Force max component initial, final = 0.200032 7.86434e-12 Final line search alpha, max atom move = 1 7.86434e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8296 | 0.8296 | 0.8296 | 0.0 | 83.09 Neigh | 0.045574 | 0.045574 | 0.045574 | 0.0 | 4.56 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 2.78 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.10 Other | | 0.09427 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 101 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 : 874280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874280 -389.62501 -389.62501 -32.661443 -76.872 27.937533 -49.049861 -389.62501 0 874300 -389.62509 -389.62509 -3.5867243 -3.1722934 -6.9330568 -0.65482276 -389.62509 0 874400 -389.62509 -389.62509 0.057420911 0.029968929 0.1053413 0.036952506 -389.62509 0 874500 -389.62509 -389.62509 -0.00027159493 -0.00048990004 -0.0057644521 0.0054395674 -389.62509 0 874600 -389.62509 -389.62509 7.2561536e-09 2.1690295e-07 -3.3149889e-07 1.363644e-07 -389.62509 0 874700 -389.62509 -389.62509 1.1372168e-08 2.5914529e-08 -9.2293461e-08 1.0049543e-07 -389.62509 0 874721 -389.62509 -389.62509 7.5798567e-09 9.4911996e-09 9.8755265e-09 3.372844e-09 -389.62509 0 Loop time of 0.593005 on 1 procs for 441 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 = -389.625005047 -389.625089195 -389.625089195 Force two-norm initial, final = 0.119005 2.76853e-11 Force max component initial, final = 0.0924743 1.18784e-11 Final line search alpha, max atom move = 1 1.18784e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47883 | 0.47883 | 0.47883 | 0.0 | 80.75 Neigh | 0.0057392 | 0.0057392 | 0.0057392 | 0.0 | 0.97 Comm | 0.040112 | 0.040112 | 0.040112 | 0.0 | 6.76 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.08 Other | | 0.06773 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 874721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874721 -389.62078 -389.62078 7.874062 -29.007185 42.241548 10.387824 -389.62078 0 874800 -389.62079 -389.62079 -0.19005976 -0.1816892 -0.25336296 -0.1351271 -389.62079 0 874900 -389.62079 -389.62079 -0.016132471 -0.0049673137 -0.018245818 -0.025184282 -389.62079 0 875000 -389.62079 -389.62079 -7.4235895e-05 0.00017410443 0.00054684639 -0.00094365851 -389.62079 0 875100 -389.62079 -389.62079 -7.5773948e-08 -7.5558469e-06 7.1366867e-06 1.9183844e-07 -389.62079 0 875200 -389.62079 -389.62079 6.5763723e-09 -1.1936104e-08 4.847653e-09 2.6817568e-08 -389.62079 0 875300 -389.62079 -389.62079 -5.4848019e-10 -1.1663927e-08 -1.0169213e-09 1.1035408e-08 -389.62079 0 875400 -389.62079 -389.62079 -6.7853425e-09 -3.9249242e-08 5.5716492e-10 1.833605e-08 -389.62079 0 875500 -389.62079 -389.62079 4.4672327e-10 1.1784147e-10 8.5162654e-10 3.707018e-10 -389.62079 0 875508 -389.62079 -389.62079 4.2680711e-10 -9.384574e-10 -9.1657879e-10 3.1354575e-09 -389.62079 0 Loop time of 0.701372 on 1 procs for 787 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 = -389.620784946 -389.62079173 -389.62079173 Force two-norm initial, final = 0.0633386 4.16373e-12 Force max component initial, final = 0.050813 3.7717e-12 Final line search alpha, max atom move = 1 3.7717e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60437 | 0.60437 | 0.60437 | 0.0 | 86.17 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 3.08 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.13 Other | | 0.07362 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 875508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875508 -389.59733 -389.59733 10.273358 -44.53582 58.99798 16.357912 -389.59733 0 875600 -389.5974 -389.5974 0.016608327 0.011683667 0.057113572 -0.018972257 -389.5974 0 875700 -389.5974 -389.5974 0.00043019782 0.0059161722 -0.00073723299 -0.0038883458 -389.5974 0 875800 -389.5974 -389.5974 -1.3820556e-05 3.0985391e-08 2.0941135e-05 -6.2433788e-05 -389.5974 0 875900 -389.5974 -389.5974 -5.279194e-07 -3.7847946e-07 -6.4616884e-07 -5.591099e-07 -389.5974 0 875996 -389.5974 -389.5974 8.3932149e-09 -5.0314186e-09 9.5665368e-09 2.0644527e-08 -389.5974 0 Loop time of 0.626819 on 1 procs for 488 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597331262 -389.597396357 -389.597396357 Force two-norm initial, final = 0.095977 3.20146e-11 Force max component initial, final = 0.0709703 2.48339e-11 Final line search alpha, max atom move = 1 2.48339e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5208 | 0.5208 | 0.5208 | 0.0 | 83.09 Neigh | 0.004801 | 0.004801 | 0.004801 | 0.0 | 0.77 Comm | 0.03834 | 0.03834 | 0.03834 | 0.0 | 6.12 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.06222 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 875996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875996 -389.56152 -389.56152 -10.171066 -91.423682 75.993431 -15.082946 -389.56152 0 876000 -389.56162 -389.56162 99.330384 144.69723 59.120156 94.173762 -389.56162 0 876100 -389.56164 -389.56164 0.15747936 0.19560025 0.14838611 0.12845171 -389.56164 0 876200 -389.56164 -389.56164 0.00023029977 0.0035282834 -0.00029772751 -0.0025396566 -389.56164 0 876300 -389.56164 -389.56164 3.8264506e-06 8.6526862e-06 1.2994306e-05 -1.016764e-05 -389.56164 0 876400 -389.56164 -389.56164 1.1629507e-06 3.067689e-06 4.3215963e-06 -3.9004331e-06 -389.56164 0 876500 -389.56164 -389.56164 2.6791429e-08 -8.1917045e-08 1.8171937e-07 -1.9428041e-08 -389.56164 0 876510 -389.56164 -389.56164 4.5515529e-09 6.3773935e-09 3.5380428e-09 3.7392223e-09 -389.56164 0 Loop time of 0.485265 on 1 procs for 514 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 = -389.561524499 -389.561640617 -389.561640617 Force two-norm initial, final = 0.150064 2.20519e-11 Force max component initial, final = 0.109978 7.67254e-12 Final line search alpha, max atom move = 1 7.67254e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41862 | 0.41862 | 0.41862 | 0.0 | 86.27 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.15 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 3.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.13 Other | | 0.05048 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 876510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876510 -389.52051 -389.52051 10.412749 -56.291548 97.634125 -10.104331 -389.52051 0 876600 -389.52069 -389.52069 0.0010791019 0.0018615405 -0.00023960752 0.0016153727 -389.52069 0 876700 -389.52069 -389.52069 2.5190122e-05 -3.6606093e-05 -9.3557631e-05 0.00020573409 -389.52069 0 876800 -389.52069 -389.52069 1.1945565e-06 2.0730913e-06 1.3094555e-06 2.0112277e-07 -389.52069 0 876900 -389.52069 -389.52069 7.470082e-08 -8.3693748e-10 8.9752358e-08 1.3518704e-07 -389.52069 0 877000 -389.52069 -389.52069 2.3928207e-08 -4.3279672e-09 5.3934362e-08 2.2178228e-08 -389.52069 0 877100 -389.52069 -389.52069 -1.4423789e-09 -1.6536674e-09 6.1627987e-10 -3.289749e-09 -389.52069 0 877200 -389.52069 -389.52069 1.6377344e-09 1.971958e-09 1.4035573e-09 1.5376879e-09 -389.52069 0 Loop time of 0.90325 on 1 procs for 690 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 = -389.520510142 -389.520694542 -389.520694542 Force two-norm initial, final = 0.146432 4.87637e-12 Force max component initial, final = 0.117447 2.37237e-12 Final line search alpha, max atom move = 1 2.37237e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70663 | 0.70663 | 0.70663 | 0.0 | 78.23 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 2.44 Comm | 0.045021 | 0.045021 | 0.045021 | 0.0 | 4.98 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.1285 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 877200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877200 -389.4786 -389.4786 99.641836 91.918434 118.7101 88.296976 -389.4786 0 877300 -389.47895 -389.47895 0.83289569 0.67059912 1.1196515 0.70843647 -389.47895 0 877400 -389.47895 -389.47895 0.090596167 0.035407713 0.094146359 0.14223443 -389.47895 0 877500 -389.47895 -389.47895 0.34507704 0.19207569 0.21348568 0.62966975 -389.47895 0 877600 -389.47895 -389.47895 0.054163054 0.063814092 0.058478668 0.040196402 -389.47895 0 877700 -389.47895 -389.47895 0.0043643687 0.0032285473 0.0044043537 0.0054602053 -389.47895 0 877800 -389.47895 -389.47895 -1.5312922e-06 -0.00056941963 -0.00035902677 0.00092385252 -389.47895 0 877900 -389.47895 -389.47895 -0.00024380405 -0.00023782893 -0.00029354723 -0.000200036 -389.47895 0 878000 -389.47895 -389.47895 2.3742805e-07 3.0851582e-07 7.0820177e-09 3.9668631e-07 -389.47895 0 878100 -389.47895 -389.47895 1.4913479e-08 4.3958132e-08 -3.050174e-09 3.8324794e-09 -389.47895 0 878105 -389.47895 -389.47895 -2.1042701e-09 -8.9306817e-09 1.3908029e-09 1.2270686e-09 -389.47895 0 Loop time of 1.36075 on 1 procs for 905 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 = -389.478602031 -389.478946096 -389.478946096 Force two-norm initial, final = 0.220218 1.64509e-11 Force max component initial, final = 0.142803 1.07438e-11 Final line search alpha, max atom move = 1 1.07438e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 82.86 Neigh | 0.006717 | 0.006717 | 0.006717 | 0.0 | 0.49 Comm | 0.050861 | 0.050861 | 0.050861 | 0.0 | 3.74 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.07 Other | | 0.1744 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 878105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878105 -389.43873 -389.43873 244.74773 319.74937 115.67648 298.81734 -389.43873 0 878200 -389.4398 -389.4398 -7.4545744 -15.15491 -7.5341287 0.32531507 -389.4398 0 878300 -389.4398 -389.4398 -1.0296593 -0.53801275 -1.5127838 -1.0381815 -389.4398 0 878400 -389.4398 -389.4398 0.44777621 0.32007707 0.38299286 0.64025869 -389.4398 0 878500 -389.4398 -389.4398 -0.01011486 0.14413676 -0.047795575 -0.12668577 -389.4398 0 878600 -389.4398 -389.4398 -0.00028929592 -0.00085075303 -0.00018833688 0.00017120215 -389.4398 0 878700 -389.4398 -389.4398 -1.0508807e-06 1.1986165e-06 -1.5745639e-06 -2.7766947e-06 -389.4398 0 878800 -389.4398 -389.4398 -7.5361182e-08 -9.9174049e-08 -6.7331042e-08 -5.9578455e-08 -389.4398 0 878876 -389.4398 -389.4398 1.7238602e-08 1.5679209e-08 1.481857e-08 2.1218028e-08 -389.4398 0 Loop time of 0.651316 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438728761 -389.43980123 -389.43980123 Force two-norm initial, final = 0.552899 4.16669e-11 Force max component initial, final = 0.384693 2.55308e-11 Final line search alpha, max atom move = 1 2.55308e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54055 | 0.54055 | 0.54055 | 0.0 | 82.99 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 3.86 Comm | 0.020634 | 0.020634 | 0.020634 | 0.0 | 3.17 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.12 Other | | 0.06407 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 878876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878876 -389.40368 -389.40368 293.75826 357.3739 87.247026 436.65385 -389.40368 0 878900 -389.40503 -389.40503 16.985396 14.921348 18.605384 17.429456 -389.40503 0 879000 -389.40522 -389.40522 3.6757144 4.0855422 1.9883314 4.9532695 -389.40522 0 879100 -389.40523 -389.40523 -0.1983942 -0.37613169 0.56707134 -0.78612225 -389.40523 0 879200 -389.40523 -389.40523 1.6025884 1.5947899 1.8429985 1.369977 -389.40523 0 879300 -389.40523 -389.40523 0.35376353 0.3496007 0.40708334 0.30460654 -389.40523 0 879400 -389.40523 -389.40523 -0.00043476136 -0.00079514804 -0.0003917462 -0.00011738984 -389.40523 0 879500 -389.40523 -389.40523 -8.962661e-06 -1.5866049e-05 1.8921173e-05 -2.9943108e-05 -389.40523 0 879600 -389.40523 -389.40523 -1.0604253e-05 -9.7180288e-06 -1.3761426e-05 -8.3333034e-06 -389.40523 0 879700 -389.40523 -389.40523 -2.0112103e-08 3.8801434e-08 -1.1480555e-08 -8.7657188e-08 -389.40523 0 879733 -389.40523 -389.40523 5.1158131e-08 6.8609782e-08 4.253266e-08 4.233195e-08 -389.40523 0 Loop time of 0.745455 on 1 procs for 857 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 = -389.403676512 -389.405227711 -389.405227711 Force two-norm initial, final = 0.693445 1.12979e-10 Force max component initial, final = 0.525506 8.25776e-11 Final line search alpha, max atom move = 1 8.25776e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62334 | 0.62334 | 0.62334 | 0.0 | 83.62 Neigh | 0.025082 | 0.025082 | 0.025082 | 0.0 | 3.36 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 3.15 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.12 Other | | 0.07243 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879733 -389.37588 -389.37588 274.31942 268.26207 53.730653 500.96554 -389.37588 0 879800 -389.37755 -389.37755 -0.38960772 -2.2333977 0.56833926 0.49623525 -389.37755 0 879900 -389.37757 -389.37757 -0.025538096 0.30841215 0.045097969 -0.43012441 -389.37757 0 880000 -389.37757 -389.37757 -0.0058305417 -0.21872294 0.020043552 0.18118777 -389.37757 0 880100 -389.37757 -389.37757 0.10566589 0.066066382 -0.18022498 0.43115627 -389.37757 0 880200 -389.37757 -389.37757 0.015732005 0.028860498 0.02670999 -0.008374472 -389.37757 0 880300 -389.37757 -389.37757 5.4526191e-05 0.00037955703 -0.0023779333 0.0021619548 -389.37757 0 880400 -389.37757 -389.37757 -0.00014630047 -0.00025636758 -3.5150578e-06 -0.00017901879 -389.37757 0 880500 -389.37757 -389.37757 -1.5300836e-08 -1.8254417e-07 1.6629913e-07 -2.9657471e-08 -389.37757 0 880600 -389.37757 -389.37757 2.7407759e-09 2.139843e-09 1.1215918e-08 -5.1334336e-09 -389.37757 0 880700 -389.37757 -389.37757 1.219207e-09 -1.0267358e-08 3.7754971e-09 1.0149482e-08 -389.37757 0 880737 -389.37757 -389.37757 -7.6994752e-09 -8.062407e-09 -1.1363495e-08 -3.672524e-09 -389.37757 0 Loop time of 0.877444 on 1 procs for 1004 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 = -389.375876323 -389.377565529 -389.377565529 Force two-norm initial, final = 0.691911 1.75432e-11 Force max component initial, final = 0.603137 1.36903e-11 Final line search alpha, max atom move = 1 1.36903e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72734 | 0.72734 | 0.72734 | 0.0 | 82.89 Neigh | 0.032147 | 0.032147 | 0.032147 | 0.0 | 3.66 Comm | 0.028763 | 0.028763 | 0.028763 | 0.0 | 3.28 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.13 Other | | 0.08786 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 880737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880737 -389.35638 -389.35638 199.68943 116.53763 19.774944 462.75573 -389.35638 0 880800 -389.35752 -389.35752 12.071526 -0.18837142 6.0041715 30.398777 -389.35752 0 880900 -389.35761 -389.35761 1.9505533 3.8665422 0.23328631 1.7518314 -389.35761 0 881000 -389.35762 -389.35762 -0.013800202 -0.084399771 -0.54756668 0.59056584 -389.35762 0 881100 -389.35762 -389.35762 -0.01731995 -0.029722918 -0.0078065615 -0.014430371 -389.35762 0 881188 -389.35762 -389.35762 -0.00044603096 -0.0039671579 0.011468051 -0.0088389857 -389.35762 0 Loop time of 0.417112 on 1 procs for 451 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 = -389.356380445 -389.357616302 -389.357616302 Force two-norm initial, final = 0.578112 1.83814e-05 Force max component initial, final = 0.557342 1.38192e-05 Final line search alpha, max atom move = 1 1.38192e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32314 | 0.32314 | 0.32314 | 0.0 | 77.47 Neigh | 0.038116 | 0.038116 | 0.038116 | 0.0 | 9.14 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 3.66 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.12 Other | | 0.04004 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 881188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881188 -389.34314 -389.34314 106.32273 -57.501161 -16.321757 392.79112 -389.34314 0 881200 -389.34367 -389.34367 83.963404 126.4464 130.12943 -4.6856142 -389.34367 0 881300 -389.34399 -389.34399 -1.7004981 -1.1582838 -2.3711003 -1.5721101 -389.34399 0 881400 -389.34399 -389.34399 0.62887642 0.51795118 0.64619452 0.72248357 -389.34399 0 881500 -389.34399 -389.34399 -0.021452439 0.050057344 -0.14903291 0.034618248 -389.34399 0 881600 -389.34399 -389.34399 -0.10665401 -0.10145831 -0.13336839 -0.085135344 -389.34399 0 881700 -389.34399 -389.34399 -9.8610328e-06 0.0012876885 -0.0010193482 -0.00029792338 -389.34399 0 881800 -389.34399 -389.34399 2.2374231e-07 1.1012595e-07 -5.0041327e-07 1.0615143e-06 -389.34399 0 881900 -389.34399 -389.34399 1.2879324e-08 -7.582059e-09 2.119237e-08 2.5027661e-08 -389.34399 0 881987 -389.34399 -389.34399 -1.3707413e-09 -2.4144442e-09 -2.0390184e-09 3.4123867e-10 -389.34399 0 Loop time of 0.659847 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343140765 -389.34399352 -389.34399352 Force two-norm initial, final = 0.480677 5.25936e-12 Force max component initial, final = 0.473207 2.90982e-12 Final line search alpha, max atom move = 1 2.90982e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53417 | 0.53417 | 0.53417 | 0.0 | 80.95 Neigh | 0.037677 | 0.037677 | 0.037677 | 0.0 | 5.71 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 3.45 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.12 Other | | 0.06425 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 881987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881987 -389.33445 -389.33445 12.299444 -215.30701 -53.884129 306.08947 -389.33445 0 882000 -389.33485 -389.33485 -3.3350268 0.078882302 -1.9749307 -8.1090321 -389.33485 0 882100 -389.33503 -389.33503 0.069316819 -0.055131653 0.50178401 -0.2387019 -389.33503 0 882200 -389.33503 -389.33503 -0.19512566 -0.29597567 -0.31521935 0.025818036 -389.33503 0 882300 -389.33503 -389.33503 -0.03201555 -0.1771829 0.021771878 0.059364374 -389.33503 0 882383 -389.33503 -389.33503 0.0061987823 0.020262647 -0.013780352 0.012114051 -389.33503 0 Loop time of 0.344551 on 1 procs for 396 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 = -389.334445289 -389.3350345 -389.3350345 Force two-norm initial, final = 0.457482 3.82894e-05 Force max component initial, final = 0.368814 2.44249e-05 Final line search alpha, max atom move = 1 2.44249e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27779 | 0.27779 | 0.27779 | 0.0 | 80.62 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 5.47 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 3.40 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.12 Other | | 0.03568 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 882383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882383 -389.33057 -389.33057 -34.502825 -232.53042 -77.227947 206.24989 -389.33057 0 882400 -389.33086 -389.33086 1.0654642 4.3803729 2.6042469 -3.7882272 -389.33086 0 882500 -389.33092 -389.33092 -0.65157845 -0.74408921 -0.67109296 -0.53955317 -389.33092 0 882600 -389.33092 -389.33092 0.036685935 -0.015164023 0.034071062 0.091150767 -389.33092 0 882700 -389.33092 -389.33092 -0.012747998 0.020252719 -0.08455377 0.026057057 -389.33092 0 882800 -389.33092 -389.33092 -0.00013164878 -0.00011181791 -0.00012361838 -0.00015951005 -389.33092 0 882900 -389.33092 -389.33092 1.4504014e-09 4.7166145e-08 -8.1942894e-08 3.9127953e-08 -389.33092 0 883000 -389.33092 -389.33092 1.0570416e-08 1.8454674e-08 7.4504435e-10 1.2511531e-08 -389.33092 0 883074 -389.33092 -389.33092 -5.9058361e-09 -6.373737e-09 -5.3286584e-09 -6.015113e-09 -389.33092 0 Loop time of 0.638357 on 1 procs for 691 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 = -389.330565358 -389.330917556 -389.330917556 Force two-norm initial, final = 0.388387 1.3444e-11 Force max component initial, final = 0.280194 7.68271e-12 Final line search alpha, max atom move = 1 7.68271e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53003 | 0.53003 | 0.53003 | 0.0 | 83.03 Neigh | 0.013452 | 0.013452 | 0.013452 | 0.0 | 2.11 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 3.03 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.07465 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 883074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883074 -389.33334 -389.33334 -63.886024 -178.03019 -73.807512 60.179632 -389.33334 0 883100 -389.33362 -389.33362 1.7957944 1.6533233 4.5493504 -0.81529047 -389.33362 0 883200 -389.33362 -389.33362 -0.056752675 0.033765683 -0.10115074 -0.10287297 -389.33362 0 883300 -389.33362 -389.33362 -1.2044075e-05 -0.00038502098 8.9137004e-05 0.00025975175 -389.33362 0 883400 -389.33362 -389.33362 1.3899141e-05 1.7505359e-05 2.8429339e-06 2.1349129e-05 -389.33362 0 883500 -389.33362 -389.33362 -1.7002378e-10 -2.3434749e-08 1.8610517e-08 4.3141609e-09 -389.33362 0 883559 -389.33362 -389.33362 -4.7170756e-09 2.1159957e-08 -8.5902916e-09 -2.6720892e-08 -389.33362 0 Loop time of 0.455235 on 1 procs for 485 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 = -389.333342661 -389.333617869 -389.333617869 Force two-norm initial, final = 0.250353 4.47095e-11 Force max component initial, final = 0.214518 3.21893e-11 Final line search alpha, max atom move = 1 3.21893e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39584 | 0.39584 | 0.39584 | 0.0 | 86.95 Neigh | 0.0059185 | 0.0059185 | 0.0059185 | 0.0 | 1.30 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 2.86 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.11 Other | | 0.03983 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 883559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883559 -389.34319 -389.34319 -74.262375 -116.83139 -70.576202 -35.379535 -389.34319 0 883600 -389.34352 -389.34352 1.9472738 1.8518266 2.2680373 1.7219574 -389.34352 0 883700 -389.34353 -389.34353 -0.66360574 -0.52058998 -0.79297429 -0.67725293 -389.34353 0 883800 -389.34353 -389.34353 -0.081162362 -0.38143006 0.2156691 -0.077726124 -389.34353 0 883900 -389.34353 -389.34353 -0.13687549 -0.17359576 -0.11650501 -0.12052568 -389.34353 0 884000 -389.34353 -389.34353 -6.9352573e-05 0.00020477121 -0.00043877877 2.5949842e-05 -389.34353 0 884100 -389.34353 -389.34353 -3.7033578e-08 4.2267642e-07 -3.7368998e-07 -1.6008717e-07 -389.34353 0 884200 -389.34353 -389.34353 -9.0878399e-09 -1.1922098e-08 -4.6162293e-09 -1.0725193e-08 -389.34353 0 884262 -389.34353 -389.34353 -2.6025277e-09 2.9427471e-09 4.8334214e-09 -1.5583752e-08 -389.34353 0 Loop time of 0.595244 on 1 procs for 703 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 = -389.343188676 -389.343531386 -389.343531386 Force two-norm initial, final = 0.180698 2.01928e-11 Force max component initial, final = 0.140762 1.87737e-11 Final line search alpha, max atom move = 1 1.87737e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49967 | 0.49967 | 0.49967 | 0.0 | 83.94 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 2.21 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 3.35 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.13 Other | | 0.06158 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 884262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884262 -389.3571 -389.3571 -92.005049 -115.80977 -66.694942 -93.510437 -389.3571 0 884300 -389.35746 -389.35746 1.5998456 19.678582 -2.3526166 -12.526429 -389.35746 0 884400 -389.3575 -389.3575 -2.3925121 -3.6205479 -2.8392182 -0.71777022 -389.3575 0 884500 -389.3575 -389.3575 0.013978342 -0.039883182 0.039164628 0.04265358 -389.3575 0 884600 -389.3575 -389.3575 -0.026381475 0.12934276 -0.10068278 -0.10780441 -389.3575 0 884700 -389.3575 -389.3575 -8.8589309e-06 6.9810397e-05 7.931611e-05 -0.0001757033 -389.3575 0 884800 -389.3575 -389.3575 -3.1965986e-08 -3.9957409e-07 8.3475083e-08 2.2020105e-07 -389.3575 0 884900 -389.3575 -389.3575 8.5501083e-10 -1.4122157e-09 4.4043699e-09 -4.271217e-10 -389.3575 0 884993 -389.3575 -389.3575 2.8922579e-09 5.0010111e-09 2.7301331e-11 3.6484613e-09 -389.3575 0 Loop time of 1.10897 on 1 procs for 731 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 = -389.357099662 -389.357499007 -389.357499007 Force two-norm initial, final = 0.205114 7.99157e-12 Force max component initial, final = 0.139511 6.02389e-12 Final line search alpha, max atom move = 1 6.02389e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86122 | 0.86122 | 0.86122 | 0.0 | 77.66 Neigh | 0.026444 | 0.026444 | 0.026444 | 0.0 | 2.38 Comm | 0.050294 | 0.050294 | 0.050294 | 0.0 | 4.54 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.17 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 884993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884993 -389.36823 -389.36823 -72.602895 -77.531474 -53.476215 -86.800996 -389.36823 0 885000 -389.36837 -389.36837 -26.433988 6.6291336 3.2847239 -89.215822 -389.36837 0 885100 -389.36845 -389.36845 0.60512707 0.049997975 1.413037 0.35234625 -389.36845 0 885200 -389.36845 -389.36845 0.056770343 0.1874168 0.12940154 -0.14650731 -389.36845 0 885300 -389.36845 -389.36845 0.099250316 -0.17956093 0.34760901 0.12970287 -389.36845 0 885400 -389.36845 -389.36845 0.00099263262 -0.0090380518 0.011548847 0.00046710222 -389.36845 0 885500 -389.36845 -389.36845 0.00015088161 0.00016332122 0.00020002284 8.9300777e-05 -389.36845 0 885600 -389.36845 -389.36845 5.5824312e-08 2.0439807e-07 1.539835e-07 -1.9090864e-07 -389.36845 0 885628 -389.36845 -389.36845 2.7224567e-07 7.1605945e-07 -2.8026525e-06 2.9033301e-06 -389.36845 0 Loop time of 0.56573 on 1 procs for 635 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 = -389.368227626 -389.368453398 -389.368453398 Force two-norm initial, final = 0.15982 5.49501e-09 Force max component initial, final = 0.104546 3.49681e-09 Final line search alpha, max atom move = 1 3.49681e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45261 | 0.45261 | 0.45261 | 0.0 | 80.01 Neigh | 0.039597 | 0.039597 | 0.039597 | 0.0 | 7.00 Comm | 0.018821 | 0.018821 | 0.018821 | 0.0 | 3.33 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.12 Other | | 0.05386 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 885628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885628 -389.36991 -389.36991 -8.8530955 18.855067 -34.134357 -11.279996 -389.36991 0 885700 -389.36992 -389.36992 0.67263997 1.0095206 0.6913739 0.31702544 -389.36992 0 885800 -389.36992 -389.36992 -0.047780944 -0.053881831 -0.068514302 -0.0209467 -389.36992 0 885900 -389.36992 -389.36992 0.017322327 0.024676703 0.037923535 -0.010633257 -389.36992 0 886000 -389.36992 -389.36992 -7.6637436e-06 0.00055379628 0.00031021383 -0.00088700133 -389.36992 0 886100 -389.36992 -389.36992 -1.8071764e-07 -5.7389438e-06 8.6706208e-06 -3.4738299e-06 -389.36992 0 886170 -389.36992 -389.36992 -1.0161716e-08 -2.5136417e-08 -2.8555425e-07 2.8020552e-07 -389.36992 0 Loop time of 0.425057 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369912152 -389.369917077 -389.369917077 Force two-norm initial, final = 0.049154 4.86496e-10 Force max component initial, final = 0.0411065 3.4389e-10 Final line search alpha, max atom move = 1 3.4389e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3655 | 0.3655 | 0.3655 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 3.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.13 Other | | 0.04561 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 886170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886170 -389.35823 -389.35823 60.996116 110.49105 -8.8113672 81.308669 -389.35823 0 886200 -389.35839 -389.35839 1.688361 2.1559059 3.1223526 -0.21317542 -389.35839 0 886300 -389.35842 -389.35842 -0.11460348 -0.32761399 -0.71415731 0.69796087 -389.35842 0 886400 -389.35842 -389.35842 -0.062402552 -0.068611584 -0.061757639 -0.056838434 -389.35842 0 886500 -389.35842 -389.35842 -0.059341821 -0.069912646 -0.037572488 -0.070540327 -389.35842 0 886600 -389.35842 -389.35842 0.00069127843 0.0013271048 0.00041785342 0.00032887708 -389.35842 0 886700 -389.35842 -389.35842 2.5999053e-06 4.2197641e-06 1.5746122e-06 2.0053396e-06 -389.35842 0 886800 -389.35842 -389.35842 1.4644216e-07 1.5510523e-07 1.3403913e-07 1.5018212e-07 -389.35842 0 886900 -389.35842 -389.35842 1.1643455e-08 3.7063863e-08 -3.5543722e-09 1.4208735e-09 -389.35842 0 886972 -389.35842 -389.35842 -6.5961093e-10 4.2630741e-09 3.0997746e-09 -9.3416815e-09 -389.35842 0 Loop time of 0.813355 on 1 procs for 802 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 = -389.358233411 -389.358421724 -389.358421724 Force two-norm initial, final = 0.169697 1.29674e-11 Force max component initial, final = 0.133057 1.12495e-11 Final line search alpha, max atom move = 1 1.12495e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63963 | 0.63963 | 0.63963 | 0.0 | 78.64 Neigh | 0.049852 | 0.049852 | 0.049852 | 0.0 | 6.13 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 2.71 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.11 Other | | 0.1007 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 51 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 : 886972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886972 -389.33178 -389.33178 120.32763 177.34604 20.066877 163.56998 -389.33178 0 887000 -389.33253 -389.33253 3.6107075 1.1159056 5.382064 4.3341528 -389.33253 0 887100 -389.33259 -389.33259 2.0451274 6.3099478 -2.5676322 2.3930666 -389.33259 0 887200 -389.33259 -389.33259 1.1647461 0.79729734 1.175593 1.5213479 -389.33259 0 887300 -389.3326 -389.3326 0.36950614 0.60177767 0.070467521 0.43627322 -389.3326 0 887400 -389.3326 -389.3326 0.03905455 0.060365432 -0.55467931 0.61147752 -389.3326 0 887500 -389.3326 -389.3326 -0.021873207 -0.10783637 -0.069592745 0.1118095 -389.3326 0 887600 -389.3326 -389.3326 0.002159563 0.0048500244 -0.017345038 0.018973702 -389.3326 0 887700 -389.3326 -389.3326 -0.0013325819 -0.0013895412 -0.0016376221 -0.00097058245 -389.3326 0 887800 -389.3326 -389.3326 2.3311299e-05 2.5026563e-05 2.2545007e-05 2.2362326e-05 -389.3326 0 887813 -389.3326 -389.3326 -2.7575619e-07 -2.1607721e-07 1.6202594e-07 -7.7321729e-07 -389.3326 0 Loop time of 1.11251 on 1 procs for 841 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 = -389.331775925 -389.332596455 -389.332596455 Force two-norm initial, final = 0.302436 2.6825e-09 Force max component initial, final = 0.213593 9.31247e-10 Final line search alpha, max atom move = 1 9.31247e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9477 | 0.9477 | 0.9477 | 0.0 | 85.19 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 1.33 Comm | 0.036643 | 0.036643 | 0.036643 | 0.0 | 3.29 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.09 Other | | 0.1121 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 887813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887813 -389.29093 -389.29093 160.64688 206.77136 40.807501 234.36177 -389.29093 0 887900 -389.29269 -389.29269 4.2771786 3.4778658 5.2363359 4.1173342 -389.29269 0 888000 -389.29269 -389.29269 0.56550901 2.6300972 -1.3554871 0.42191692 -389.29269 0 888100 -389.2927 -389.2927 -0.14491794 -3.0433557 3.4403992 -0.83179731 -389.2927 0 888200 -389.2927 -389.2927 0.0012141735 -0.003134378 0.010111912 -0.0033350131 -389.2927 0 888300 -389.2927 -389.2927 0.00085295539 0.0005277196 0.00090721736 0.0011239292 -389.2927 0 888400 -389.2927 -389.2927 1.4143399e-07 1.4662581e-07 1.1129976e-07 1.6637639e-07 -389.2927 0 888500 -389.2927 -389.2927 1.9780858e-09 3.2519608e-08 2.4722818e-08 -5.1308169e-08 -389.2927 0 888600 -389.2927 -389.2927 -2.8316697e-09 -3.1429373e-09 -2.7000729e-09 -2.6519989e-09 -389.2927 0 Loop time of 1.26845 on 1 procs for 787 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290929165 -389.29269913 -389.29269913 Force two-norm initial, final = 0.40115 6.0513e-12 Force max component initial, final = 0.282332 3.7872e-12 Final line search alpha, max atom move = 1 3.7872e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99307 | 0.99307 | 0.99307 | 0.0 | 78.29 Neigh | 0.057817 | 0.057817 | 0.057817 | 0.0 | 4.56 Comm | 0.059335 | 0.059335 | 0.059335 | 0.0 | 4.68 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.07 Other | | 0.1572 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 888600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888600 -389.23534 -389.23534 157.56499 166.31568 43.602412 262.77687 -389.23534 0 888700 -389.23815 -389.23815 4.8336596 3.3832511 5.3906038 5.727124 -389.23815 0 888800 -389.23815 -389.23815 1.8344781 3.8643172 0.0086410475 1.6304761 -389.23815 0 888900 -389.23815 -389.23815 1.7431839 2.1408863 1.0828221 2.0058433 -389.23815 0 889000 -389.23815 -389.23815 -0.0057571238 -0.0096294765 -0.0064999556 -0.0011419394 -389.23815 0 889100 -389.23815 -389.23815 -6.1444537e-05 0.00018373657 -4.2041039e-05 -0.00032602915 -389.23815 0 889200 -389.23815 -389.23815 -9.9010219e-05 -0.00029674079 -0.00038137395 0.00038108409 -389.23815 0 889300 -389.23815 -389.23815 -1.26048e-06 -6.0064905e-06 8.7961577e-06 -6.5711071e-06 -389.23815 0 889400 -389.23815 -389.23815 8.4553683e-09 -2.3920362e-08 1.7983134e-07 -1.3054488e-07 -389.23815 0 889500 -389.23815 -389.23815 -8.2977439e-09 -7.9656582e-09 -7.9847403e-09 -8.9428332e-09 -389.23815 0 Loop time of 0.940775 on 1 procs for 900 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 = -389.235341031 -389.238147929 -389.238147929 Force two-norm initial, final = 0.418219 1.8733e-11 Force max component initial, final = 0.316661 1.07766e-11 Final line search alpha, max atom move = 1 1.07766e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78348 | 0.78348 | 0.78348 | 0.0 | 83.28 Neigh | 0.027988 | 0.027988 | 0.027988 | 0.0 | 2.98 Comm | 0.02671 | 0.02671 | 0.02671 | 0.0 | 2.84 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.11 Other | | 0.1014 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 57 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 : 889500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889500 -389.16499 -389.16499 119.78946 62.045889 56.990008 240.33247 -389.16499 0 889600 -389.16862 -389.16862 -4.7780504 -1.3769668 -6.9358734 -6.021311 -389.16862 0 889700 -389.16863 -389.16863 -2.1866381 -1.7264312 -1.1698489 -3.6636343 -389.16863 0 889800 -389.16863 -389.16863 -0.78049643 -1.0973152 -0.40838193 -0.83579221 -389.16863 0 889900 -389.16863 -389.16863 -0.71304745 -0.57148747 -0.91144186 -0.65621303 -389.16863 0 889936 -389.16863 -389.16863 -0.065404782 -0.047298867 -0.063480272 -0.085435206 -389.16863 0 Loop time of 0.499112 on 1 procs for 436 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164987845 -389.168628911 -389.168628911 Force two-norm initial, final = 0.373892 0.000140596 Force max component initial, final = 0.289698 0.000102983 Final line search alpha, max atom move = 1 0.000102983 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39724 | 0.39724 | 0.39724 | 0.0 | 79.59 Neigh | 0.027509 | 0.027509 | 0.027509 | 0.0 | 5.51 Comm | 0.030436 | 0.030436 | 0.030436 | 0.0 | 6.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.0433 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 55 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 : 889936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889936 -389.0824 -389.0824 107.47357 -23.093955 90.525131 254.98953 -389.0824 0 890000 -389.08669 -389.08669 -0.38057303 0.75199062 -4.1603054 2.2665957 -389.08669 0 890100 -389.08671 -389.08671 -1.4334539 -2.8208031 -0.43376917 -1.0457896 -389.08671 0 890200 -389.08671 -389.08671 -0.66544695 -1.335562 0.080511091 -0.74128997 -389.08671 0 890300 -389.08671 -389.08671 -0.023432017 -0.0021573313 -0.048704415 -0.019434304 -389.08671 0 890400 -389.08671 -389.08671 -0.001795662 -0.0016859022 -0.0016822626 -0.0020188212 -389.08671 0 890500 -389.08671 -389.08671 -1.8384968e-05 -2.2610356e-05 -1.8166846e-05 -1.4377702e-05 -389.08671 0 890600 -389.08671 -389.08671 -1.9728585e-07 -2.2671753e-07 -1.6135779e-07 -2.0378222e-07 -389.08671 0 890700 -389.08671 -389.08671 -2.2367715e-08 -1.7301689e-08 -2.6273433e-08 -2.3528022e-08 -389.08671 0 890757 -389.08671 -389.08671 -7.1993813e-09 -1.2389847e-08 -1.8153012e-09 -7.392996e-09 -389.08671 0 Loop time of 0.854133 on 1 procs for 821 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 = -389.082395406 -389.08671413 -389.08671413 Force two-norm initial, final = 0.404551 2.02454e-11 Force max component initial, final = 0.307438 1.49457e-11 Final line search alpha, max atom move = 1 1.49457e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70333 | 0.70333 | 0.70333 | 0.0 | 82.34 Neigh | 0.043154 | 0.043154 | 0.043154 | 0.0 | 5.05 Comm | 0.026132 | 0.026132 | 0.026132 | 0.0 | 3.06 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.12 Other | | 0.08034 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 890757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890757 -388.99116 -388.99116 145.6364 -24.014901 123.14201 337.7821 -388.99116 0 890800 -388.99597 -388.99597 9.9450125 1.5938249 14.669001 13.572211 -388.99597 0 890900 -388.99603 -388.99603 -0.61721967 -0.80488968 -0.72308343 -0.32368591 -388.99603 0 891000 -388.99603 -388.99603 -0.14377337 -0.062850704 -0.30465648 -0.063812938 -388.99603 0 891100 -388.99603 -388.99603 -0.013828588 -0.016410044 -0.010091776 -0.014983944 -388.99603 0 891172 -388.99603 -388.99603 -0.00048271005 0.00052122748 -0.0012911041 -0.00067825349 -388.99603 0 Loop time of 0.428738 on 1 procs for 415 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 = -388.991163354 -388.996029175 -388.996029175 Force two-norm initial, final = 0.499068 1.87287e-06 Force max component initial, final = 0.407352 1.55712e-06 Final line search alpha, max atom move = 1 1.55712e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33922 | 0.33922 | 0.33922 | 0.0 | 79.12 Neigh | 0.03584 | 0.03584 | 0.03584 | 0.0 | 8.36 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 3.20 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.11 Other | | 0.03937 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 891172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891172 -388.89803 -388.89803 225.251 47.930245 152.31821 475.50455 -388.89803 0 891200 -388.90357 -388.90357 -44.397961 -36.403547 -39.158244 -57.632092 -388.90357 0 891300 -388.90395 -388.90395 1.859329 1.1874484 3.4335024 0.95703624 -388.90395 0 891400 -388.90395 -388.90395 0.1042114 0.77341854 -0.7049862 0.24420188 -388.90395 0 891500 -388.90395 -388.90395 0.022106269 0.20838263 0.10820186 -0.25026568 -388.90395 0 891600 -388.90395 -388.90395 -0.025556975 -0.016568105 -0.036982818 -0.023120001 -388.90395 0 891700 -388.90395 -388.90395 -6.2675792e-06 -5.5707381e-06 -7.7272471e-06 -5.5047523e-06 -388.90395 0 891800 -388.90395 -388.90395 -9.3649523e-09 3.244325e-08 2.2573632e-09 -6.279547e-08 -388.90395 0 891900 -388.90395 -388.90395 1.7361142e-09 -5.3479088e-09 5.7872598e-09 4.7689915e-09 -388.90395 0 891937 -388.90395 -388.90395 1.5079698e-09 4.2641517e-09 1.0489871e-09 -7.8922941e-10 -388.90395 0 Loop time of 0.894671 on 1 procs for 765 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 = -388.898031145 -388.903954436 -388.903954436 Force two-norm initial, final = 0.655445 6.72223e-12 Force max component initial, final = 0.573622 5.14758e-12 Final line search alpha, max atom move = 1 5.14758e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72276 | 0.72276 | 0.72276 | 0.0 | 80.79 Neigh | 0.032025 | 0.032025 | 0.032025 | 0.0 | 3.58 Comm | 0.023824 | 0.023824 | 0.023824 | 0.0 | 2.66 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.11 Other | | 0.1149 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 891937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891937 -388.81142 -388.81142 257.87099 92.575604 155.21205 525.82531 -388.81142 0 892000 -388.81735 -388.81735 22.519715 35.914847 31.643255 0.0010423173 -388.81735 0 892100 -388.81746 -388.81746 1.0609682 1.6111666 -0.21999922 1.7917372 -388.81746 0 892200 -388.81747 -388.81747 1.2904116 1.5716904 0.093733477 2.205811 -388.81747 0 892300 -388.81747 -388.81747 -0.50295564 -1.8165879 0.10298723 0.20473379 -388.81747 0 892400 -388.81747 -388.81747 -0.026356087 0.093274099 -0.10381819 -0.06852417 -388.81747 0 892500 -388.81747 -388.81747 -0.015919138 -0.041122902 -0.049760965 0.043126455 -388.81747 0 892600 -388.81747 -388.81747 -0.0059426552 -0.0032500969 -0.0087902167 -0.0057876521 -388.81747 0 892700 -388.81747 -388.81747 0.00039712903 0.00037769126 0.00042044692 0.00039324892 -388.81747 0 892800 -388.81747 -388.81747 1.531222e-07 1.4400538e-07 1.9493989e-07 1.2042135e-07 -388.81747 0 892887 -388.81747 -388.81747 -2.1156925e-08 -2.1821571e-08 -8.8680169e-09 -3.2781186e-08 -388.81747 0 Loop time of 1.06651 on 1 procs for 950 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 = -388.811423585 -388.817467364 -388.817467364 Force two-norm initial, final = 0.71337 4.94751e-11 Force max component initial, final = 0.634631 3.95639e-11 Final line search alpha, max atom move = 1 3.95639e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84881 | 0.84881 | 0.84881 | 0.0 | 79.59 Neigh | 0.062064 | 0.062064 | 0.062064 | 0.0 | 5.82 Comm | 0.030056 | 0.030056 | 0.030056 | 0.0 | 2.82 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.11 Other | | 0.1242 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 892887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892887 -388.81749 -388.81749 -0.61968553 -0.11741825 -0.62118567 -1.1204527 -388.81749 0 892900 -388.81749 -388.81749 -0.023779079 0.0019929767 -0.035730285 -0.03759993 -388.81749 0 893000 -388.81749 -388.81749 -0.00039781973 -0.00017241191 -0.00089128862 -0.00012975866 -388.81749 0 893100 -388.81749 -388.81749 -0.0003845027 -0.00032334671 -0.0005112154 -0.000318946 -388.81749 0 893200 -388.81749 -388.81749 -1.3750976e-07 1.3352931e-06 -8.8919379e-07 -8.5862861e-07 -388.81749 0 893300 -388.81749 -388.81749 -1.9052773e-08 -5.0542678e-07 1.0974823e-07 3.3852022e-07 -388.81749 0 893302 -388.81749 -388.81749 -5.7408956e-08 -5.1361043e-08 -5.6673443e-08 -6.419238e-08 -388.81749 0 Loop time of 0.442777 on 1 procs for 415 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 = -388.817485905 -388.817485919 -388.817485919 Force two-norm initial, final = 0.00157639 1.49816e-10 Force max component initial, final = 0.00135304 7.75176e-11 Final line search alpha, max atom move = 1 7.75176e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37799 | 0.37799 | 0.37799 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 2.61 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.12 Other | | 0.05254 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 893302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893302 -388.73422 -388.73422 223.4076 67.94565 125.52659 476.75058 -388.73422 0 893400 -388.73963 -388.73963 6.0582588 7.3687637 8.2167078 2.5893049 -388.73963 0 893500 -388.73965 -388.73965 -0.42895156 -1.9364275 0.5386234 0.11094942 -388.73965 0 893600 -388.73965 -388.73965 -0.030757931 -0.033899916 -0.11884908 0.060475207 -388.73965 0 893700 -388.73965 -388.73965 -0.00071575342 -0.00074961382 -0.00076861287 -0.00062903357 -388.73965 0 893800 -388.73965 -388.73965 -2.3987139e-05 -2.3645371e-05 -2.491346e-05 -2.3402586e-05 -388.73965 0 893900 -388.73965 -388.73965 -1.0329436e-08 -1.4350578e-08 2.4226997e-09 -1.9060429e-08 -388.73965 0 894000 -388.73965 -388.73965 -2.8410171e-09 1.52472e-09 -5.1879085e-09 -4.8598626e-09 -388.73965 0 894003 -388.73965 -388.73965 1.1663175e-08 -3.5943855e-09 1.9926628e-08 1.8657283e-08 -388.73965 0 Loop time of 0.844876 on 1 procs for 701 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 = -388.734219889 -388.739646594 -388.739646594 Force two-norm initial, final = 0.640368 3.37858e-11 Force max component initial, final = 0.575715 2.40747e-11 Final line search alpha, max atom move = 1 2.40747e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69522 | 0.69522 | 0.69522 | 0.0 | 82.29 Neigh | 0.057027 | 0.057027 | 0.057027 | 0.0 | 6.75 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 2.70 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.10 Other | | 0.0688 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 894003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894003 -388.66828 -388.66828 223.35966 94.300803 101.36017 474.41802 -388.66828 0 894100 -388.67464 -388.67464 3.9030663 0.090096068 2.7930704 8.8260325 -388.67464 0 894200 -388.67466 -388.67466 1.2556698 0.1165335 1.7624483 1.8880277 -388.67466 0 894300 -388.67466 -388.67466 0.81304238 2.3943946 0.046110224 -0.0013776511 -388.67466 0 894400 -388.67466 -388.67466 -0.069242104 -0.057917883 -0.098266271 -0.051542158 -388.67466 0 894500 -388.67466 -388.67466 -0.013172172 -0.0071630059 -0.036099486 0.0037459755 -388.67466 0 894600 -388.67466 -388.67466 -0.028995877 -0.036154523 -0.02137797 -0.029455138 -388.67466 0 894700 -388.67466 -388.67466 -0.0017673354 -0.0012875178 -0.0021585635 -0.0018559249 -388.67466 0 894800 -388.67466 -388.67466 1.2630882e-08 -2.2678627e-08 2.5470648e-07 -1.9413521e-07 -388.67466 0 894900 -388.67466 -388.67466 7.8461183e-08 7.0086762e-08 7.2671832e-08 9.2624955e-08 -388.67466 0 894993 -388.67466 -388.67466 6.933424e-09 -6.3260307e-10 3.9549468e-09 1.7477928e-08 -388.67466 0 Loop time of 1.01114 on 1 procs for 990 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 = -388.668277277 -388.67466009 -388.67466009 Force two-norm initial, final = 0.634624 2.1941e-11 Force max component initial, final = 0.573198 2.11161e-11 Final line search alpha, max atom move = 1 2.11161e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84655 | 0.84655 | 0.84655 | 0.0 | 83.72 Neigh | 0.035372 | 0.035372 | 0.035372 | 0.0 | 3.50 Comm | 0.030523 | 0.030523 | 0.030523 | 0.0 | 3.02 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.11 Other | | 0.09736 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 894993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894993 -388.62301 -388.62301 296.38573 246.08217 127.54475 515.53027 -388.62301 0 895000 -388.62747 -388.62747 10.353453 30.605893 173.31212 -172.85765 -388.62747 0 895100 -388.6321 -388.6321 -11.660201 -20.500009 -24.000003 9.5194096 -388.6321 0 895200 -388.63239 -388.63239 8.3831861 13.418409 6.8614088 4.8697403 -388.63239 0 895300 -388.6324 -388.6324 1.452309 1.3148328 1.5604115 1.4816826 -388.6324 0 895400 -388.6324 -388.6324 0.0085398938 -0.0070011559 0.03274213 -0.00012129263 -388.6324 0 895500 -388.6324 -388.6324 0.00016621927 -1.8447614e-05 0.00049763288 1.9472536e-05 -388.6324 0 895600 -388.6324 -388.6324 1.1804007e-07 1.0709006e-06 -1.6097842e-06 8.9300378e-07 -388.6324 0 895700 -388.6324 -388.6324 1.2524503e-07 9.5193465e-08 1.211491e-07 1.5939252e-07 -388.6324 0 895800 -388.6324 -388.6324 9.658255e-09 5.6070572e-09 1.0723524e-08 1.2644184e-08 -388.6324 0 895812 -388.6324 -388.6324 6.371187e-09 4.8989642e-09 6.1709433e-09 8.0436535e-09 -388.6324 0 Loop time of 0.848753 on 1 procs for 819 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 = -388.623006073 -388.632395204 -388.632395204 Force two-norm initial, final = 0.739435 1.65686e-11 Force max component initial, final = 0.623299 9.7252e-12 Final line search alpha, max atom move = 1 9.7252e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68152 | 0.68152 | 0.68152 | 0.0 | 80.30 Neigh | 0.062339 | 0.062339 | 0.062339 | 0.0 | 7.34 Comm | 0.026797 | 0.026797 | 0.026797 | 0.0 | 3.16 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.11 Other | | 0.07693 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 135 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 : 895812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895812 -388.60668 -388.60668 308.66178 355.98207 148.88858 421.11468 -388.60668 0 895900 -388.61338 -388.61338 4.5923278 -11.696085 -1.1426121 26.615681 -388.61338 0 896000 -388.61351 -388.61351 -0.67656286 -0.54254898 -0.33012999 -1.1570096 -388.61351 0 896100 -388.61352 -388.61352 -0.27803285 -0.080613924 -0.21976725 -0.53371739 -388.61352 0 896200 -388.61352 -388.61352 -0.32301643 -0.3336107 -0.36510721 -0.27033138 -388.61352 0 896300 -388.61352 -388.61352 0.053674394 -0.081327827 0.12307804 0.11927297 -388.61352 0 896400 -388.61352 -388.61352 0.29413639 0.44828587 0.35134053 0.082782767 -388.61352 0 896483 -388.61352 -388.61352 -0.0074153419 -0.046764899 0.015229345 0.009289528 -388.61352 0 Loop time of 0.68182 on 1 procs for 671 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 = -388.60668112 -388.61351898 -388.61351898 Force two-norm initial, final = 0.709853 6.29635e-05 Force max component initial, final = 0.509717 5.6656e-05 Final line search alpha, max atom move = 1 5.6656e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52091 | 0.52091 | 0.52091 | 0.0 | 76.40 Neigh | 0.071757 | 0.071757 | 0.071757 | 0.0 | 10.52 Comm | 0.022818 | 0.022818 | 0.022818 | 0.0 | 3.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.06541 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15387 ave 15387 max 15387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15387 Ave neighs/atom = 132.647 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 : 896483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896483 -388.60553 -388.60553 256.40614 343.36651 126.95535 298.89655 -388.60553 0 896500 -388.60773 -388.60773 -99.872069 -96.051149 -92.421074 -111.14398 -388.60773 0 896600 -388.60876 -388.60876 -13.119076 0.31988038 -21.208279 -18.46883 -388.60876 0 896700 -388.60878 -388.60878 -0.039365962 -0.58643135 -0.55470574 1.0230392 -388.60878 0 896800 -388.60878 -388.60878 0.04040025 0.15798672 -0.025604376 -0.011181591 -388.60878 0 896900 -388.60878 -388.60878 0.54544599 0.51020247 0.5040595 0.62207601 -388.60878 0 897000 -388.60878 -388.60878 -0.00055100021 -0.00057083406 -0.00063832251 -0.00044384405 -388.60878 0 897100 -388.60878 -388.60878 1.8201112e-07 4.6587617e-06 -4.2245047e-06 1.1177639e-07 -388.60878 0 897200 -388.60878 -388.60878 -2.9243639e-08 -1.3078397e-08 -8.5316585e-08 1.0664064e-08 -388.60878 0 897224 -388.60878 -388.60878 6.3072252e-10 -1.8879354e-09 -3.4251266e-09 7.2052296e-09 -388.60878 0 Loop time of 0.766348 on 1 procs for 741 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 = -388.605525285 -388.608777551 -388.608777551 Force two-norm initial, final = 0.581754 1.41527e-11 Force max component initial, final = 0.416096 8.73216e-12 Final line search alpha, max atom move = 1 8.73216e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59178 | 0.59178 | 0.59178 | 0.0 | 77.22 Neigh | 0.049196 | 0.049196 | 0.049196 | 0.0 | 6.42 Comm | 0.038624 | 0.038624 | 0.038624 | 0.0 | 5.04 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.03 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.11 Other | | 0.08568 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15379 ave 15379 max 15379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15379 Ave neighs/atom = 132.578 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 : 897224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897224 -388.60718 -388.60718 144.51471 221.62042 68.762987 143.16073 -388.60718 0 897300 -388.6079 -388.6079 -7.6428004 -6.1493412 -5.6610418 -11.118018 -388.6079 0 897400 -388.60792 -388.60792 0.044625885 1.135715 0.98440535 -1.9862427 -388.60792 0 897500 -388.60792 -388.60792 -0.96171857 -0.55129148 -0.48375659 -1.8501076 -388.60792 0 897600 -388.60792 -388.60792 0.29406934 0.30344474 0.30255473 0.27620855 -388.60792 0 897700 -388.60792 -388.60792 0.20970427 0.066042518 0.089489381 0.47358092 -388.60792 0 897800 -388.60792 -388.60792 0.026076128 0.030887382 0.030271634 0.017069367 -388.60792 0 897818 -388.60792 -388.60792 -0.066864882 -0.069234266 -0.06919508 -0.062165299 -388.60792 0 Loop time of 0.649317 on 1 procs for 594 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 = -388.607183306 -388.607922622 -388.607922622 Force two-norm initial, final = 0.333876 0.000144676 Force max component initial, final = 0.268797 8.39959e-05 Final line search alpha, max atom move = 1 8.39959e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52672 | 0.52672 | 0.52672 | 0.0 | 81.12 Neigh | 0.032819 | 0.032819 | 0.032819 | 0.0 | 5.05 Comm | 0.031136 | 0.031136 | 0.031136 | 0.0 | 4.80 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.12 Other | | 0.0577 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 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 : 897818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897818 -388.60765 -388.60765 49.89328 83.496103 17.421734 48.762003 -388.60765 0 897900 -388.60773 -388.60773 -0.59246278 0.40320201 -0.92792214 -1.2526682 -388.60773 0 898000 -388.60773 -388.60773 -1.6841839 -1.8647732 -1.3837873 -1.803991 -388.60773 0 898100 -388.60773 -388.60773 -0.11424181 -0.15184815 -0.07239041 -0.11848687 -388.60773 0 898200 -388.60773 -388.60773 -0.09515673 -0.099862646 0.23186979 -0.41747733 -388.60773 0 898300 -388.60773 -388.60773 -0.0052905929 0.054711101 -0.054262718 -0.016320161 -388.60773 0 898400 -388.60773 -388.60773 -0.00064912905 -0.0001845314 -0.0015278659 -0.00023498981 -388.60773 0 898485 -388.60773 -388.60773 0.001973104 0.0020898596 0.0028586232 0.00097082928 -388.60773 0 Loop time of 0.953062 on 1 procs for 667 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 = -388.607647987 -388.607734105 -388.607734105 Force two-norm initial, final = 0.120128 5.37082e-06 Force max component initial, final = 0.101316 3.46939e-06 Final line search alpha, max atom move = 1 3.46939e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84257 | 0.84257 | 0.84257 | 0.0 | 88.41 Neigh | 0.007251 | 0.007251 | 0.007251 | 0.0 | 0.76 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 1.83 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.08 Other | | 0.08498 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 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 : 898485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898485 -388.60786 -388.60786 -66.357321 -93.844961 -40.433873 -64.79313 -388.60786 0 898500 -388.60796 -388.60796 6.3475479 6.5678345 6.3086278 6.1661815 -388.60796 0 898600 -388.608 -388.608 -2.7689332 -2.0682272 -2.5826772 -3.6558952 -388.608 0 898700 -388.608 -388.608 -0.089723835 -0.099917135 -0.077234975 -0.092019397 -388.608 0 898800 -388.608 -388.608 -0.021563407 -0.033472256 -0.031652353 0.00043438696 -388.608 0 898900 -388.608 -388.608 -0.05416182 -0.067609165 -0.056860752 -0.038015543 -388.608 0 899000 -388.608 -388.608 -0.0048913642 -0.0052952626 -0.0066996848 -0.0026791452 -388.608 0 899100 -388.608 -388.608 -0.0010885473 -0.0015690659 -0.0010831964 -0.00061337969 -388.608 0 899200 -388.608 -388.608 1.5124775e-06 2.0815978e-06 1.9436869e-06 5.1214785e-07 -388.608 0 899300 -388.608 -388.608 1.1553276e-08 4.3279147e-08 6.834196e-08 -7.6961279e-08 -388.608 0 899346 -388.608 -388.608 -4.1860214e-09 -7.5496803e-09 -1.4862478e-09 -3.5221363e-09 -388.608 0 Loop time of 1.02294 on 1 procs for 861 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 = -388.607856126 -388.608002394 -388.608002394 Force two-norm initial, final = 0.148114 1.92151e-11 Force max component initial, final = 0.113891 9.16107e-12 Final line search alpha, max atom move = 1 9.16107e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86325 | 0.86325 | 0.86325 | 0.0 | 84.39 Neigh | 0.0059783 | 0.0059783 | 0.0059783 | 0.0 | 0.58 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 2.12 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.08 Other | | 0.131 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 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 : 899346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899346 -388.60819 -388.60819 -156.99403 -225.5037 -93.139656 -152.33872 -388.60819 0 899400 -388.60892 -388.60892 49.587141 51.893649 45.363506 51.50427 -388.60892 0 899500 -388.60902 -388.60902 -0.63635308 7.6125465 -2.0336733 -7.4879325 -388.60902 0 899600 -388.60903 -388.60903 0.032634069 -0.067543166 0.13489756 0.030547817 -388.60903 0 899700 -388.60903 -388.60903 0.0093119285 -0.0031025838 0.088856066 -0.057817697 -388.60903 0 899800 -388.60903 -388.60903 -0.00094681366 -0.00088888425 -0.0011597077 -0.00079184908 -388.60903 0 899900 -388.60903 -388.60903 -0.00013913354 -0.00012037003 -0.00014852898 -0.0001485016 -388.60903 0 900000 -388.60903 -388.60903 -3.6332578e-07 -2.3066497e-07 -4.2497269e-07 -4.3433969e-07 -388.60903 0 900100 -388.60903 -388.60903 -2.2821536e-08 1.0497802e-08 3.1966621e-08 -1.1092903e-07 -388.60903 0 900124 -388.60903 -388.60903 -3.6641836e-08 -3.4080586e-08 -2.5965852e-08 -4.9879071e-08 -388.60903 0 Loop time of 0.736342 on 1 procs for 778 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 = -388.608189941 -388.609027253 -388.609027253 Force two-norm initial, final = 0.352334 8.14049e-11 Force max component initial, final = 0.273617 6.05154e-11 Final line search alpha, max atom move = 1 6.05154e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59581 | 0.59581 | 0.59581 | 0.0 | 80.91 Neigh | 0.057396 | 0.057396 | 0.057396 | 0.0 | 7.79 Comm | 0.023377 | 0.023377 | 0.023377 | 0.0 | 3.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.05889 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 900124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900124 -388.61124 -388.61124 -236.31279 -303.70359 -153.51077 -251.72401 -388.61124 0 900200 -388.61388 -388.61388 -0.88279673 1.2211196 -4.5051517 0.63564187 -388.61388 0 900300 -388.61392 -388.61392 6.4474498 6.2339662 11.692411 1.4159727 -388.61392 0 900400 -388.61394 -388.61394 2.4012094 1.8084145 -0.87707747 6.2722911 -388.61394 0 900500 -388.61394 -388.61394 -1.8299526 -2.3931686 -0.98737613 -2.1093129 -388.61394 0 900600 -388.61395 -388.61395 -0.7680289 -0.78102952 -1.0755629 -0.44749434 -388.61395 0 900700 -388.61395 -388.61395 -1.7242852 -1.1607933 -1.8754837 -2.1365787 -388.61395 0 900800 -388.61395 -388.61395 -0.79161416 -0.96128478 -0.60948287 -0.80407484 -388.61395 0 900900 -388.61395 -388.61395 -0.25736053 -0.2504315 -0.32433373 -0.19731635 -388.61395 0 901000 -388.61395 -388.61395 -0.066967951 -0.029745679 -0.060770491 -0.11038768 -388.61395 0 901100 -388.61395 -388.61395 -0.018847833 -0.057484983 -0.05464391 0.055585394 -388.61395 0 901200 -388.61395 -388.61395 0.00048490319 0.0056912323 0.0062320945 -0.010468617 -388.61395 0 901300 -388.61395 -388.61395 1.9146749e-07 -3.5544383e-07 1.4529463e-06 -5.231e-07 -388.61395 0 901400 -388.61395 -388.61395 -2.4580261e-08 3.6991598e-08 1.0874604e-08 -1.2160699e-07 -388.61395 0 901483 -388.61395 -388.61395 9.0309397e-09 1.6792856e-08 1.1611364e-08 -1.3114013e-09 -388.61395 0 Loop time of 1.129 on 1 procs for 1359 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 = -388.611239408 -388.61394673 -388.61394673 Force two-norm initial, final = 0.52102 2.52213e-11 Force max component initial, final = 0.368328 2.03537e-11 Final line search alpha, max atom move = 1 2.03537e-11 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91723 | 0.91723 | 0.91723 | 0.0 | 81.24 Neigh | 0.036058 | 0.036058 | 0.036058 | 0.0 | 3.19 Comm | 0.050995 | 0.050995 | 0.050995 | 0.0 | 4.52 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.12 Other | | 0.1231 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901483 -388.62514 -388.62514 -269.7757 -290.81413 -197.87638 -320.6366 -388.62514 0 901500 -388.62837 -388.62837 -23.644442 -54.062477 -34.547844 17.676996 -388.62837 0 901600 -388.63041 -388.63041 1.596103 2.3165792 1.2158733 1.2558564 -388.63041 0 901700 -388.63041 -388.63041 -0.12423261 -0.98346723 0.54138735 0.069382058 -388.63041 0 901800 -388.63041 -388.63041 -0.028051165 -0.0255176 -0.12459002 0.065954131 -388.63041 0 901900 -388.63041 -388.63041 0.13894558 -0.013433477 0.21093652 0.21933369 -388.63041 0 902000 -388.63041 -388.63041 -0.0020312727 -0.0022861527 -0.0021144321 -0.0016932333 -388.63041 0 902100 -388.63041 -388.63041 7.4534398e-05 7.4115702e-05 8.3810399e-05 6.5677093e-05 -388.63041 0 902200 -388.63041 -388.63041 1.9998708e-06 1.1218104e-05 1.5764257e-05 -2.0982748e-05 -388.63041 0 902300 -388.63041 -388.63041 1.4007423e-09 1.526844e-08 3.8923463e-08 -4.9989676e-08 -388.63041 0 902400 -388.63041 -388.63041 -3.6290068e-09 -8.2936729e-09 1.2296704e-08 -1.4890052e-08 -388.63041 0 902459 -388.63041 -388.63041 2.3145171e-10 -2.4679747e-10 9.1364158e-10 2.7511025e-11 -388.63041 0 Loop time of 0.999157 on 1 procs for 976 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 = -388.625143775 -388.6304132 -388.6304132 Force two-norm initial, final = 0.592196 2.26532e-12 Force max component initial, final = 0.388551 1.10602e-12 Final line search alpha, max atom move = 1 1.10602e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84382 | 0.84382 | 0.84382 | 0.0 | 84.45 Neigh | 0.043226 | 0.043226 | 0.043226 | 0.0 | 4.33 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 2.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.09 Other | | 0.0842 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 104 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 : 902459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902459 -388.65808 -388.65808 -280.99366 -209.7469 -203.35817 -429.8759 -388.65808 0 902500 -388.66714 -388.66714 -7.4056707 -18.944391 -13.63069 10.358068 -388.66714 0 902600 -388.669 -388.669 28.973828 39.812549 35.930196 11.17874 -388.669 0 902700 -388.66902 -388.66902 -3.2953711 -4.4509974 -2.5717309 -2.863385 -388.66902 0 902800 -388.66903 -388.66903 0.011285676 0.032101287 0.014879931 -0.013124189 -388.66903 0 902900 -388.66903 -388.66903 -0.00010579624 -5.368273e-05 -0.00016664928 -9.70567e-05 -388.66903 0 903000 -388.66903 -388.66903 -3.0660828e-06 8.6044953e-06 2.9442974e-05 -4.7245718e-05 -388.66903 0 903100 -388.66903 -388.66903 1.7584799e-08 -3.8434858e-08 3.1908055e-08 5.9281201e-08 -388.66903 0 903200 -388.66903 -388.66903 3.2931078e-08 -7.6842017e-09 7.4572188e-08 3.1905249e-08 -388.66903 0 903238 -388.66903 -388.66903 -8.6579245e-10 -1.2050405e-09 7.3431015e-10 -2.1266469e-09 -388.66903 0 Loop time of 0.71905 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65808206 -388.669027753 -388.669027753 Force two-norm initial, final = 0.655294 4.11918e-12 Force max component initial, final = 0.520396 2.57474e-12 Final line search alpha, max atom move = 1 2.57474e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52499 | 0.52499 | 0.52499 | 0.0 | 73.01 Neigh | 0.10476 | 0.10476 | 0.10476 | 0.0 | 14.57 Comm | 0.026599 | 0.026599 | 0.026599 | 0.0 | 3.70 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.11 Other | | 0.06177 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 241 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903238 -388.72632 -388.72632 -286.48433 -120.79681 -168.43391 -570.22226 -388.72632 0 903300 -388.73582 -388.73582 -59.954944 -121.2868 35.987242 -94.56527 -388.73582 0 903400 -388.73679 -388.73679 19.562709 33.612271 33.079531 -8.0036753 -388.73679 0 903500 -388.7372 -388.7372 3.852966 11.212222 17.7011 -17.354424 -388.7372 0 903600 -388.73724 -388.73724 -0.53573344 -0.76662803 -0.4743842 -0.36618809 -388.73724 0 903700 -388.73724 -388.73724 0.012042209 -1.5375167 0.93202043 0.6416229 -388.73724 0 903800 -388.73724 -388.73724 0.23246141 0.0010282196 0.38037671 0.31597929 -388.73724 0 903900 -388.73724 -388.73724 -0.28347679 -0.51114766 -0.074757683 -0.26452502 -388.73724 0 904000 -388.73724 -388.73724 -0.014863053 -0.054485321 0.013314136 -0.0034179749 -388.73724 0 904100 -388.73724 -388.73724 -3.8747101e-05 -0.00092742189 0.0016809877 -0.00086980714 -388.73724 0 904200 -388.73724 -388.73724 8.6552085e-10 -1.4658402e-05 6.6180024e-06 8.0429965e-06 -388.73724 0 904285 -388.73724 -388.73724 4.7005355e-10 -1.0637932e-07 2.4140261e-08 8.3649216e-08 -388.73724 0 Loop time of 1.13751 on 1 procs for 1047 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 = -388.726318063 -388.737242008 -388.737242008 Force two-norm initial, final = 0.763329 2.25423e-10 Force max component initial, final = 0.689307 1.28427e-10 Final line search alpha, max atom move = 1 1.28427e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76906 | 0.76906 | 0.76906 | 0.0 | 67.61 Neigh | 0.21961 | 0.21961 | 0.21961 | 0.0 | 19.31 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 3.20 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.09 Other | | 0.1112 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 379 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904285 -388.81747 -388.81747 -298.74585 -91.901616 -161.23737 -643.09855 -388.81747 0 904300 -388.82445 -388.82445 -2.7523668 -34.190261 8.1404075 17.792754 -388.82445 0 904400 -388.8265 -388.8265 -9.3228132 -11.736584 -4.830388 -11.401467 -388.8265 0 904500 -388.82651 -388.82651 -3.7938983 -5.8120104 -5.7201449 0.15046043 -388.82651 0 904600 -388.82651 -388.82651 -0.63686736 -1.0242579 -0.39273954 -0.49360463 -388.82651 0 904700 -388.82651 -388.82651 -1.2806931 -3.0153386 0.107194 -0.93393457 -388.82651 0 904800 -388.82651 -388.82651 -0.035073076 0.18610251 -0.23678141 -0.054540326 -388.82651 0 904900 -388.82651 -388.82651 0.39639566 0.35565064 0.45827562 0.37526071 -388.82651 0 905000 -388.82651 -388.82651 0.20552428 0.23304955 0.17071109 0.21281221 -388.82651 0 905100 -388.82651 -388.82651 4.0317097e-05 -0.00072003624 0.0012299383 -0.00038895076 -388.82651 0 905200 -388.82651 -388.82651 8.3359948e-05 -0.00041875836 0.00082158605 -0.00015274784 -388.82651 0 905300 -388.82651 -388.82651 -4.0889034e-06 3.8042684e-05 0.00025008131 -0.0003003907 -388.82651 0 905400 -388.82651 -388.82651 -1.4676447e-07 1.5597498e-06 -2.8427568e-06 8.4271358e-07 -388.82651 0 905500 -388.82651 -388.82651 -3.0888997e-09 -2.4056451e-09 -3.5111943e-09 -3.3498598e-09 -388.82651 0 905588 -388.82651 -388.82651 1.1216336e-08 1.4884113e-08 1.1238754e-08 7.526141e-09 -388.82651 0 Loop time of 1.48825 on 1 procs for 1303 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 = -388.817470748 -388.826514739 -388.826514739 Force two-norm initial, final = 0.840297 2.47067e-11 Force max component initial, final = 0.776533 1.79529e-11 Final line search alpha, max atom move = 1 1.79529e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 84.85 Neigh | 0.025127 | 0.025127 | 0.025127 | 0.0 | 1.69 Comm | 0.033456 | 0.033456 | 0.033456 | 0.0 | 2.25 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.08 Other | | 0.1653 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 905588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905588 -388.92283 -388.92283 -330.41456 -108.46008 -172.27917 -710.50443 -388.92283 0 905600 -388.93023 -388.93023 -178.84078 -228.82189 -160.97378 -146.72666 -388.93023 0 905700 -388.93203 -388.93203 -20.763691 -22.591985 -9.0415576 -30.657531 -388.93203 0 905800 -388.93205 -388.93205 0.18894577 -0.13383349 -1.5853934 2.2860642 -388.93205 0 905900 -388.93205 -388.93205 -0.10892849 -0.51615455 0.14718549 0.042183584 -388.93205 0 906000 -388.93205 -388.93205 -0.015029969 -0.015617491 -0.01531772 -0.014154695 -388.93205 0 906100 -388.93205 -388.93205 -7.1966567e-07 -7.2482902e-06 -7.9356286e-06 1.3024922e-05 -388.93205 0 906200 -388.93205 -388.93205 -1.598865e-07 -1.9928339e-07 -2.9317787e-07 1.2801773e-08 -388.93205 0 906300 -388.93205 -388.93205 -2.115154e-08 -2.8220227e-08 -1.8852928e-08 -1.6381467e-08 -388.93205 0 906349 -388.93205 -388.93205 8.0035139e-10 1.7131319e-09 -2.0604573e-10 8.9396803e-10 -388.93205 0 Loop time of 0.712285 on 1 procs for 761 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 = -388.922827315 -388.932050599 -388.932050599 Force two-norm initial, final = 0.928303 4.45766e-12 Force max component initial, final = 0.857196 2.06475e-12 Final line search alpha, max atom move = 1 2.06475e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52768 | 0.52768 | 0.52768 | 0.0 | 74.08 Neigh | 0.073332 | 0.073332 | 0.073332 | 0.0 | 10.30 Comm | 0.023163 | 0.023163 | 0.023163 | 0.0 | 3.25 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.08725 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 175 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 : 906349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906349 -389.04099 -389.04099 -331.98152 -83.542586 -161.42438 -750.97759 -389.04099 0 906400 -389.04971 -389.04971 -82.466564 -100.71867 -53.291387 -93.389632 -389.04971 0 906500 -389.05028 -389.05028 7.1345302 13.932909 21.080408 -13.609726 -389.05028 0 906600 -389.05035 -389.05035 -6.4547631 -3.6447152 -1.1051048 -14.614469 -389.05035 0 906700 -389.05036 -389.05036 0.24177099 0.035593556 -0.0053538194 0.69507324 -389.05036 0 906800 -389.05037 -389.05037 0.46471123 1.2346403 -0.48048453 0.63997791 -389.05037 0 906900 -389.05037 -389.05037 0.10171477 0.093918049 0.034119391 0.17710685 -389.05037 0 907000 -389.05037 -389.05037 0.27225197 0.059106023 0.35524171 0.40240818 -389.05037 0 907100 -389.05037 -389.05037 -0.011851914 0.21140921 -0.03932984 -0.20763511 -389.05037 0 907200 -389.05037 -389.05037 -0.0023713512 -0.00048937699 -0.0044107351 -0.0022139414 -389.05037 0 907300 -389.05037 -389.05037 -0.00013604077 0.00020291471 -0.00015711065 -0.00045392635 -389.05037 0 907400 -389.05037 -389.05037 -3.2835956e-06 -1.4391632e-06 -3.2753039e-06 -5.1363197e-06 -389.05037 0 907500 -389.05037 -389.05037 2.7353497e-09 -3.6046018e-08 4.4855416e-08 -6.0334884e-10 -389.05037 0 907600 -389.05037 -389.05037 1.2944012e-09 2.7633574e-09 -1.5532767e-09 2.6731228e-09 -389.05037 0 907657 -389.05037 -389.05037 1.7324473e-10 -1.1858495e-09 -1.3736376e-09 3.0792212e-09 -389.05037 0 Loop time of 1.25762 on 1 procs for 1308 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 = -389.040987701 -389.05036572 -389.05036572 Force two-norm initial, final = 0.973029 5.01835e-12 Force max component initial, final = 0.905335 3.71292e-12 Final line search alpha, max atom move = 1 3.71292e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94265 | 0.94265 | 0.94265 | 0.0 | 74.95 Neigh | 0.16094 | 0.16094 | 0.16094 | 0.0 | 12.80 Comm | 0.05545 | 0.05545 | 0.05545 | 0.0 | 4.41 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.09 Other | | 0.09712 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 353 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907657 -389.1663 -389.1663 -290.99951 -38.043023 -114.10615 -720.84934 -389.1663 0 907700 -389.1747 -389.1747 -26.480226 -32.704391 -2.5608489 -44.175437 -389.1747 0 907800 -389.17499 -389.17499 -1.6112189 -8.3621756 -10.070217 13.598736 -389.17499 0 907900 -389.17502 -389.17502 -8.1877173 -11.380164 -10.458339 -2.7246488 -389.17502 0 908000 -389.17503 -389.17503 -1.0984676 -0.440539 -0.16085486 -2.694009 -389.17503 0 908100 -389.17503 -389.17503 -0.010154977 -0.51940664 -0.98598024 1.4749219 -389.17503 0 908200 -389.17503 -389.17503 0.070140037 -0.087372657 0.045283276 0.25250949 -389.17503 0 908300 -389.17503 -389.17503 0.21279218 0.17051234 0.23621934 0.23164486 -389.17503 0 908400 -389.17503 -389.17503 -0.0017374143 -0.00022939132 -0.0097126509 0.0047297993 -389.17503 0 908500 -389.17503 -389.17503 -4.2718682e-05 -3.6811248e-05 -3.5967495e-05 -5.5377302e-05 -389.17503 0 908600 -389.17503 -389.17503 -2.7460653e-07 -4.1409827e-07 -3.6658791e-07 -4.3133399e-08 -389.17503 0 908642 -389.17503 -389.17503 2.1464531e-08 2.4256262e-08 1.7619749e-08 2.2517583e-08 -389.17503 0 Loop time of 0.968043 on 1 procs for 985 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 = -389.166296841 -389.175030181 -389.175030181 Force two-norm initial, final = 0.927665 4.5429e-11 Force max component initial, final = 0.868449 2.91989e-11 Final line search alpha, max atom move = 1 2.91989e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72979 | 0.72979 | 0.72979 | 0.0 | 75.39 Neigh | 0.13562 | 0.13562 | 0.13562 | 0.0 | 14.01 Comm | 0.03107 | 0.03107 | 0.03107 | 0.0 | 3.21 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.09 Other | | 0.07047 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 335 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908642 -389.29059 -389.29059 -239.63179 -42.620617 -40.790116 -635.48465 -389.29059 0 908700 -389.29769 -389.29769 -17.445453 -1.2616239 -19.674138 -31.400598 -389.29769 0 908800 -389.29778 -389.29778 0.94005506 -0.45081654 -0.68945968 3.9604414 -389.29778 0 908900 -389.29778 -389.29778 0.80109163 -0.73212914 1.5350731 1.600331 -389.29778 0 909000 -389.29778 -389.29778 -0.059418637 -0.032843474 -0.099965027 -0.045447412 -389.29778 0 909100 -389.29778 -389.29778 0.023863866 0.087513695 0.053985047 -0.069907145 -389.29778 0 909134 -389.29778 -389.29778 -0.058090448 -0.083275402 -0.066204144 -0.024791799 -389.29778 0 Loop time of 0.637552 on 1 procs for 492 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 = -389.290590152 -389.297779312 -389.297779312 Force two-norm initial, final = 0.820571 0.00013177 Force max component initial, final = 0.765232 0.00010022 Final line search alpha, max atom move = 1 0.00010022 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5296 | 0.5296 | 0.5296 | 0.0 | 83.07 Neigh | 0.040073 | 0.040073 | 0.040073 | 0.0 | 6.29 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 2.32 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.08 Other | | 0.05244 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909134 -389.40343 -389.40343 -187.8652 -83.865706 28.06712 -507.79703 -389.40343 0 909200 -389.40843 -389.40843 0.37375353 1.9170102 -0.89105568 0.095306053 -389.40843 0 909300 -389.40848 -389.40848 -1.2193126 -1.5424175 -1.0341745 -1.0813459 -389.40848 0 909400 -389.40848 -389.40848 -0.0082750391 0.016534091 -0.096978848 0.05561964 -389.40848 0 909500 -389.40848 -389.40848 -0.0025864926 -0.0033160186 -0.0024378713 -0.002005588 -389.40848 0 909600 -389.40848 -389.40848 8.1816978e-06 1.0103989e-05 7.2229911e-06 7.2181137e-06 -389.40848 0 909700 -389.40848 -389.40848 4.826477e-09 9.5502151e-09 -4.3675891e-09 9.2968049e-09 -389.40848 0 909767 -389.40848 -389.40848 8.5188041e-09 -2.0930849e-08 6.5963462e-09 3.9890915e-08 -389.40848 0 Loop time of 0.837992 on 1 procs for 633 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 = -389.403427358 -389.408476299 -389.408476299 Force two-norm initial, final = 0.66991 5.50108e-11 Force max component initial, final = 0.611279 4.80316e-11 Final line search alpha, max atom move = 1 4.80316e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68535 | 0.68535 | 0.68535 | 0.0 | 81.78 Neigh | 0.057974 | 0.057974 | 0.057974 | 0.0 | 6.92 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.22 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Other | | 0.07526 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 85 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909767 -389.49599 -389.49599 -173.5646 -156.44685 41.366586 -405.61355 -389.49599 0 909800 -389.49944 -389.49944 -5.2447272 -4.5131822 -6.1590205 -5.0619789 -389.49944 0 909900 -389.49951 -389.49951 2.0359893 1.4040222 3.455567 1.2483788 -389.49951 0 910000 -389.49951 -389.49951 -0.063169776 -0.19592988 -0.90863301 0.91505356 -389.49951 0 910100 -389.49951 -389.49951 0.00028515672 0.02247418 0.1745254 -0.19614411 -389.49951 0 910184 -389.49951 -389.49951 -0.0002250043 -0.0039370465 0.002235569 0.0010264647 -389.49951 0 Loop time of 0.54155 on 1 procs for 417 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 = -389.495992339 -389.499508365 -389.499508365 Force two-norm initial, final = 0.566916 1.14534e-05 Force max component initial, final = 0.488168 4.73757e-06 Final line search alpha, max atom move = 1 4.73757e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43481 | 0.43481 | 0.43481 | 0.0 | 80.29 Neigh | 0.019704 | 0.019704 | 0.019704 | 0.0 | 3.64 Comm | 0.040032 | 0.040032 | 0.040032 | 0.0 | 7.39 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.08 Other | | 0.04646 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 51 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 : 910184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910184 -389.56463 -389.56463 -147.25684 -175.57248 32.471373 -298.66941 -389.56463 0 910200 -389.56653 -389.56653 18.288687 3.0129655 35.415191 16.437905 -389.56653 0 910300 -389.56666 -389.56666 -1.2966331 0.75785326 -1.6290741 -3.0186784 -389.56666 0 910400 -389.56666 -389.56666 0.21443525 -0.4449991 1.9508364 -0.86253152 -389.56666 0 910500 -389.56666 -389.56666 -0.38132751 0.29289778 -0.6140261 -0.82285421 -389.56666 0 910600 -389.56666 -389.56666 -0.02202262 -0.021971277 -0.025228417 -0.018868167 -389.56666 0 910700 -389.56666 -389.56666 -0.00012889508 0.00046310333 -0.00015617023 -0.00069361835 -389.56666 0 910800 -389.56666 -389.56666 -5.7320863e-06 -8.7470912e-06 -5.2153797e-06 -3.2337882e-06 -389.56666 0 910900 -389.56666 -389.56666 8.795684e-08 2.9351883e-07 -1.6659518e-08 -1.2988796e-08 -389.56666 0 911000 -389.56666 -389.56666 6.6459452e-09 1.1474057e-08 -3.0881721e-08 3.9345499e-08 -389.56666 0 911100 -389.56666 -389.56666 -5.2524198e-10 -5.7095766e-11 -1.5802866e-09 6.1656449e-11 -389.56666 0 911136 -389.56666 -389.56666 -2.0601967e-10 -4.0757478e-10 -6.4342248e-10 4.3293826e-10 -389.56666 0 Loop time of 0.869102 on 1 procs for 952 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 = -389.564632558 -389.566662125 -389.566662125 Force two-norm initial, final = 0.447606 1.54906e-12 Force max component initial, final = 0.359389 7.73954e-13 Final line search alpha, max atom move = 1 7.73954e-13 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71957 | 0.71957 | 0.71957 | 0.0 | 82.79 Neigh | 0.036564 | 0.036564 | 0.036564 | 0.0 | 4.21 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 3.11 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.12 Other | | 0.08471 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 71 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 : 911136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911136 -389.60757 -389.60757 -87.054932 -130.84278 28.016106 -158.33812 -389.60757 0 911200 -389.60822 -389.60822 8.7137856 0.0029649478 14.105226 12.033166 -389.60822 0 911300 -389.60823 -389.60823 -0.71465009 -0.95747656 0.095533121 -1.2820068 -389.60823 0 911400 -389.60823 -389.60823 0.26878978 0.21423081 0.92864135 -0.33650281 -389.60823 0 911500 -389.60823 -389.60823 -0.026937792 -0.043414424 -0.02090519 -0.016493761 -389.60823 0 911600 -389.60823 -389.60823 -0.0017445778 -0.0020855018 -0.0013561699 -0.0017920617 -389.60823 0 911700 -389.60823 -389.60823 -1.0936603e-06 -3.386377e-07 -8.4866218e-07 -2.0936809e-06 -389.60823 0 911800 -389.60823 -389.60823 7.7075192e-09 8.2807007e-09 7.3709194e-09 7.4709375e-09 -389.60823 0 911823 -389.60823 -389.60823 -2.6843114e-08 -2.9954425e-08 -2.1339109e-08 -2.923581e-08 -389.60823 0 Loop time of 0.643184 on 1 procs for 687 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 = -389.607566844 -389.608230999 -389.608230999 Force two-norm initial, final = 0.264537 5.81564e-11 Force max component initial, final = 0.190496 3.60378e-11 Final line search alpha, max atom move = 1 3.60378e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5472 | 0.5472 | 0.5472 | 0.0 | 85.08 Neigh | 0.016337 | 0.016337 | 0.016337 | 0.0 | 2.54 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 2.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.06001 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 911823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911823 -389.62523 -389.62523 -30.361587 -74.436346 28.519213 -45.167626 -389.62523 0 911900 -389.62531 -389.62531 -2.0276495 -2.4580428 -1.5526108 -2.0722948 -389.62531 0 912000 -389.62531 -389.62531 -0.0021432648 -0.012805294 -0.00493359 0.01130909 -389.62531 0 912100 -389.62531 -389.62531 2.9375114e-05 2.8337734e-05 3.7095227e-05 2.2692381e-05 -389.62531 0 912200 -389.62531 -389.62531 -1.1028452e-06 -9.2209231e-07 2.9182095e-06 -5.3046528e-06 -389.62531 0 912300 -389.62531 -389.62531 2.0572579e-08 -2.4843622e-08 8.6364016e-08 1.9734355e-10 -389.62531 0 912370 -389.62531 -389.62531 1.0717449e-08 9.5280302e-09 2.2064248e-08 5.6006866e-10 -389.62531 0 Loop time of 0.451232 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625232834 -389.625305778 -389.625305778 Force two-norm initial, final = 0.11406 2.99141e-11 Force max component initial, final = 0.089544 2.65391e-11 Final line search alpha, max atom move = 1 2.65391e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38811 | 0.38811 | 0.38811 | 0.0 | 86.01 Neigh | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.15 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 3.12 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.04765 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 912370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912370 -389.61991 -389.61991 9.5666984 -27.135717 43.126152 12.70966 -389.61991 0 912400 -389.61992 -389.61992 0.12435996 0.14680449 0.82669295 -0.60041756 -389.61992 0 912500 -389.61992 -389.61992 -0.012781297 -0.0039691747 -0.023693915 -0.0106808 -389.61992 0 912600 -389.61992 -389.61992 0.00041859541 0.0023351569 -0.0007623457 -0.00031702502 -389.61992 0 912700 -389.61992 -389.61992 0.0015509528 0.0017160912 0.001247076 0.0016896912 -389.61992 0 912800 -389.61992 -389.61992 6.2384343e-07 2.5362406e-06 -1.8778356e-06 1.2131253e-06 -389.61992 0 912900 -389.61992 -389.61992 5.4045036e-09 2.3546765e-08 -9.6404751e-09 2.3072207e-09 -389.61992 0 912934 -389.61992 -389.61992 3.3972929e-09 6.140017e-09 2.5472281e-09 1.5046336e-09 -389.61992 0 Loop time of 0.507848 on 1 procs for 564 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 = -389.619911975 -389.619920925 -389.619920925 Force two-norm initial, final = 0.063848 9.45971e-12 Force max component initial, final = 0.0518771 7.38642e-12 Final line search alpha, max atom move = 1 7.38642e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44416 | 0.44416 | 0.44416 | 0.0 | 87.46 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.14 Comm | 0.014305 | 0.014305 | 0.014305 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.12 Other | | 0.04795 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 912934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912934 -389.59564 -389.59564 9.0341288 -47.654505 59.766813 14.990078 -389.59564 0 913000 -389.59571 -389.59571 0.086409361 -0.013991189 -0.023986949 0.29720622 -389.59571 0 913100 -389.59571 -389.59571 0.0573756 0.066976521 0.20018136 -0.095031084 -389.59571 0 913200 -389.59571 -389.59571 0.060117447 0.066155858 0.08902178 0.025174702 -389.59571 0 913246 -389.59571 -389.59571 0.001083642 0.0015103251 0.0035462867 -0.0018056859 -389.59571 0 Loop time of 0.327129 on 1 procs for 312 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 = -389.595641826 -389.59570929 -389.59570929 Force two-norm initial, final = 0.098667 1.84311e-05 Force max component initial, final = 0.0718952 4.26562e-06 Final line search alpha, max atom move = 1 4.26562e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28961 | 0.28961 | 0.28961 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084231 | 0.0084231 | 0.0084231 | 0.0 | 2.57 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.10 Other | | 0.02869 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 913246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913246 -389.5594 -389.5594 -9.957608 -91.517542 77.217565 -15.572847 -389.5594 0 913300 -389.55952 -389.55952 0.15968853 1.1299894 -0.4883165 -0.16260732 -389.55952 0 913400 -389.55952 -389.55952 0.35511092 0.20322872 0.42897772 0.43312632 -389.55952 0 913500 -389.55952 -389.55952 -0.036556202 -0.064516081 -0.027169854 -0.017982671 -389.55952 0 913600 -389.55952 -389.55952 -0.010106537 -0.0034489896 -0.018298128 -0.008572493 -389.55952 0 913700 -389.55952 -389.55952 -0.0038496495 -0.0038158623 -0.0038039402 -0.003929146 -389.55952 0 913800 -389.55952 -389.55952 2.0167077e-05 1.7761022e-05 2.5287533e-05 1.7452676e-05 -389.55952 0 913900 -389.55952 -389.55952 -8.0858996e-08 7.5952253e-08 -1.831887e-07 -1.3534055e-07 -389.55952 0 913974 -389.55952 -389.55952 1.0958514e-08 2.2687541e-08 9.9286819e-09 2.593183e-10 -389.55952 0 Loop time of 0.733723 on 1 procs for 728 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.559403574 -389.559524069 -389.559524069 Force two-norm initial, final = 0.151364 3.89322e-11 Force max component initial, final = 0.11009 2.7295e-11 Final line search alpha, max atom move = 1 2.7295e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63066 | 0.63066 | 0.63066 | 0.0 | 85.95 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.15 Comm | 0.032766 | 0.032766 | 0.032766 | 0.0 | 4.47 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.09 Other | | 0.06839 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 913974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913974 -389.51825 -389.51825 13.155291 -52.196651 98.871718 -7.2091955 -389.51825 0 914000 -389.51844 -389.51844 -0.17303466 0.90368646 2.4325805 -3.8553709 -389.51844 0 914100 -389.51844 -389.51844 -0.088254483 -0.10527632 -0.031805276 -0.12768185 -389.51844 0 914200 -389.51844 -389.51844 0.011259531 0.021382839 -0.0093820448 0.021777798 -389.51844 0 914300 -389.51844 -389.51844 0.0015399451 0.005149494 -0.00085472143 0.00032506285 -389.51844 0 914400 -389.51844 -389.51844 9.4398433e-07 8.9158522e-07 1.269328e-06 6.7103976e-07 -389.51844 0 914500 -389.51844 -389.51844 -5.603728e-10 -5.6342922e-10 -3.1808694e-09 2.0631802e-09 -389.51844 0 914515 -389.51844 -389.51844 -4.1346179e-08 -3.8085541e-08 -3.6636928e-08 -4.9316069e-08 -389.51844 0 Loop time of 0.41104 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518247486 -389.518436915 -389.518436915 Force two-norm initial, final = 0.145468 8.70443e-11 Force max component initial, final = 0.118936 5.93268e-11 Final line search alpha, max atom move = 1 5.93268e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35364 | 0.35364 | 0.35364 | 0.0 | 86.03 Neigh | 0.0038028 | 0.0038028 | 0.0038028 | 0.0 | 0.93 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 3.08 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.12 Other | | 0.04031 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 914515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914515 -389.47637 -389.47637 106.56094 103.24746 119.2179 97.217451 -389.47637 0 914600 -389.47673 -389.47673 -0.30398036 -1.2858695 -0.35709974 0.73102813 -389.47673 0 914700 -389.47673 -389.47673 -0.31232229 -0.30784329 0.31398968 -0.94311326 -389.47673 0 914800 -389.47673 -389.47673 -0.1824049 -0.29593685 -0.013261134 -0.23801672 -389.47673 0 914900 -389.47673 -389.47673 -0.029817047 0.0024603524 -0.054852228 -0.037059265 -389.47673 0 915000 -389.47673 -389.47673 -1.5695538e-06 0.00010083787 1.7699519e-05 -0.00012324605 -389.47673 0 915100 -389.47673 -389.47673 -1.711953e-05 -4.5124641e-05 -2.2311046e-05 1.6077096e-05 -389.47673 0 915200 -389.47673 -389.47673 -5.0327822e-08 1.4872823e-07 3.5111503e-07 -6.5082673e-07 -389.47673 0 915242 -389.47673 -389.47673 -1.1149206e-08 -1.5313889e-08 -1.5632787e-08 -2.5009424e-09 -389.47673 0 Loop time of 0.882828 on 1 procs for 727 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 = -389.476369843 -389.476734734 -389.476734734 Force two-norm initial, final = 0.23331 3.86996e-11 Force max component initial, final = 0.143414 1.88076e-11 Final line search alpha, max atom move = 1 1.88076e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78298 | 0.78298 | 0.78298 | 0.0 | 88.69 Neigh | 0.0090783 | 0.0090783 | 0.0090783 | 0.0 | 1.03 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 2.02 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.08 Other | | 0.07209 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 915242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915242 -389.43667 -389.43667 249.93344 327.01989 114.50269 308.27773 -389.43667 0 915300 -389.43776 -389.43776 -0.11800136 -1.4615522 -0.070791748 1.1783399 -389.43776 0 915400 -389.43778 -389.43778 -2.4597025 -2.2449875 -2.7657105 -2.3684096 -389.43778 0 915500 -389.43778 -389.43778 -0.59849346 -0.50930005 -0.60929654 -0.67688379 -389.43778 0 915600 -389.43778 -389.43778 0.13166628 0.058518968 0.12516496 0.2113149 -389.43778 0 915700 -389.43778 -389.43778 -0.0048673459 -0.023537957 0.057190766 -0.048254847 -389.43778 0 915800 -389.43778 -389.43778 -0.0002934648 -0.00019192979 -0.0001740941 -0.0005143705 -389.43778 0 915900 -389.43778 -389.43778 -8.3358312e-05 -8.6495524e-05 -0.00010135815 -6.2221262e-05 -389.43778 0 915983 -389.43778 -389.43778 -3.8561673e-07 -4.6680675e-07 -2.9745759e-07 -3.9258584e-07 -389.43778 0 Loop time of 0.920954 on 1 procs for 741 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 = -389.436670669 -389.437780913 -389.437780913 Force two-norm initial, final = 0.566176 1.28518e-09 Force max component initial, final = 0.393445 5.61637e-10 Final line search alpha, max atom move = 1 5.61637e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77284 | 0.77284 | 0.77284 | 0.0 | 83.92 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 3.18 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 2.29 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.09 Other | | 0.09679 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 915983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915983 -389.40194 -389.40194 293.87512 354.75605 85.492248 441.37707 -389.40194 0 916000 -389.4032 -389.4032 -1.5679489 -7.3634918 -11.122342 13.781987 -389.4032 0 916100 -389.4035 -389.4035 -1.8201888 -2.1167176 -2.4294757 -0.91437309 -389.4035 0 916200 -389.40351 -389.40351 -0.87354962 -1.3116787 -0.83174759 -0.47722256 -389.40351 0 916300 -389.40351 -389.40351 -0.16900521 -0.12950794 -0.54037271 0.16286502 -389.40351 0 916400 -389.40351 -389.40351 0.095889792 0.10888126 0.043499097 0.13528902 -389.40351 0 916500 -389.40351 -389.40351 -0.0010705512 -0.015830947 -0.016843177 0.02946247 -389.40351 0 916600 -389.40351 -389.40351 -6.0580573e-05 0.0038409814 -0.0051362765 0.0011135533 -389.40351 0 916700 -389.40351 -389.40351 -0.00062866347 -0.00035698325 -0.0002341258 -0.0012948814 -389.40351 0 916800 -389.40351 -389.40351 2.3264111e-06 1.21768e-05 -5.9518363e-06 7.5426936e-07 -389.40351 0 916900 -389.40351 -389.40351 -2.5476405e-09 -2.0828656e-09 6.6486882e-09 -1.2208744e-08 -389.40351 0 916974 -389.40351 -389.40351 -4.2703716e-08 -6.1535748e-08 -4.3339276e-08 -2.3236124e-08 -389.40351 0 Loop time of 0.963004 on 1 procs for 991 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 = -389.401943177 -389.403507869 -389.403507869 Force two-norm initial, final = 0.695448 9.50585e-11 Force max component initial, final = 0.531201 7.40653e-11 Final line search alpha, max atom move = 1 7.40653e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78591 | 0.78591 | 0.78591 | 0.0 | 81.61 Neigh | 0.059787 | 0.059787 | 0.059787 | 0.0 | 6.21 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 2.80 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.11 Other | | 0.08901 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 916974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916974 -389.37457 -389.37457 272.05472 261.96892 52.123038 502.07219 -389.37457 0 917000 -389.37593 -389.37593 24.71234 27.418417 24.823075 21.89553 -389.37593 0 917100 -389.37625 -389.37625 -2.7373097 -2.6316111 -2.3930956 -3.1872222 -389.37625 0 917200 -389.37625 -389.37625 1.4971571 1.4739657 2.5545379 0.46296774 -389.37625 0 917300 -389.37625 -389.37625 -0.80850164 -0.73161168 -0.58512509 -1.1087681 -389.37625 0 917400 -389.37625 -389.37625 0.001304543 0.1070338 -0.014618144 -0.088502028 -389.37625 0 917500 -389.37625 -389.37625 -0.00032361918 -0.0012970726 -0.0001675518 0.00049376684 -389.37625 0 917600 -389.37625 -389.37625 4.1237431e-05 3.5117617e-05 2.8541206e-05 6.005347e-05 -389.37625 0 917700 -389.37625 -389.37625 -5.2645306e-08 -5.5358731e-07 -8.7176608e-07 1.2674175e-06 -389.37625 0 917800 -389.37625 -389.37625 -4.4079451e-09 -3.4430533e-09 -4.3637968e-09 -5.4169852e-09 -389.37625 0 917852 -389.37625 -389.37625 4.5813434e-09 6.3601152e-09 3.7789397e-09 3.6049753e-09 -389.37625 0 Loop time of 0.939647 on 1 procs for 878 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 = -389.374570424 -389.376251142 -389.376251142 Force two-norm initial, final = 0.689312 1.18701e-11 Force max component initial, final = 0.604482 7.65902e-12 Final line search alpha, max atom move = 1 7.65902e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76714 | 0.76714 | 0.76714 | 0.0 | 81.64 Neigh | 0.028513 | 0.028513 | 0.028513 | 0.0 | 3.03 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 2.60 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.1184 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 68 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 : 917852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917852 -389.35546 -389.35546 194.68816 107.48712 17.995585 458.58178 -389.35546 0 917900 -389.3566 -389.3566 -3.5885867 4.220807 -6.3738328 -8.6127342 -389.3566 0 918000 -389.35666 -389.35666 0.37840551 0.019207785 -0.23390756 1.3499163 -389.35666 0 918100 -389.35666 -389.35666 0.4288294 1.3832812 -0.83222685 0.73543385 -389.35666 0 918200 -389.35667 -389.35667 1.2575882 0.47870212 0.93993508 2.3541275 -389.35667 0 918300 -389.35667 -389.35667 -0.024737782 0.073971439 -0.036467722 -0.11171706 -389.35667 0 918400 -389.35667 -389.35667 -0.0010366259 -0.0027187339 0.0037247308 -0.0041158746 -389.35667 0 918500 -389.35667 -389.35667 7.1258489e-06 1.0615133e-05 9.4294461e-05 -8.3532048e-05 -389.35667 0 918507 -389.35667 -389.35667 -2.3697161e-05 -2.3821235e-05 -3.3314508e-05 -1.395574e-05 -389.35667 0 Loop time of 0.651655 on 1 procs for 655 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 = -389.355462678 -389.356667856 -389.356667856 Force two-norm initial, final = 0.570499 9.14814e-08 Force max component initial, final = 0.552325 4.01449e-08 Final line search alpha, max atom move = 1 4.01449e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55465 | 0.55465 | 0.55465 | 0.0 | 85.11 Neigh | 0.026437 | 0.026437 | 0.026437 | 0.0 | 4.06 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 2.99 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.10 Other | | 0.05036 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 918507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918507 -389.34249 -389.34249 101.4569 -66.42668 -18.278287 389.07568 -389.34249 0 918600 -389.34332 -389.34332 -15.866659 -28.844946 4.0379074 -22.792939 -389.34332 0 918700 -389.34332 -389.34332 -0.21565511 -0.54242969 -1.2602024 1.1556668 -389.34332 0 918800 -389.34332 -389.34332 0.87898891 1.2322508 0.89856612 0.50614982 -389.34332 0 918900 -389.34332 -389.34332 0.0052150645 -0.0036759791 -0.10903703 0.1283582 -389.34332 0 919000 -389.34332 -389.34332 0.00031018646 0.00063525498 0.00084777384 -0.00055246943 -389.34332 0 919100 -389.34332 -389.34332 -3.8642979e-05 -2.1009637e-05 -3.7411541e-05 -5.7507759e-05 -389.34332 0 919200 -389.34332 -389.34332 -4.7886711e-05 -4.3235792e-05 -4.940502e-05 -5.1019321e-05 -389.34332 0 919300 -389.34332 -389.34332 -4.9990629e-08 -4.5442787e-08 -9.4956279e-08 -9.5728229e-09 -389.34332 0 919400 -389.34332 -389.34332 5.7880363e-09 -6.528096e-09 9.7111902e-09 1.4181015e-08 -389.34332 0 919500 -389.34332 -389.34332 -4.2553931e-10 1.2265016e-10 6.7432967e-11 -1.466701e-09 -389.34332 0 919529 -389.34332 -389.34332 -2.4494742e-09 -2.9669023e-09 -5.3568016e-09 9.7528124e-10 -389.34332 0 Loop time of 1.42235 on 1 procs for 1022 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 = -389.342485623 -389.34332405 -389.34332405 Force two-norm initial, final = 0.478032 7.61007e-12 Force max component initial, final = 0.468736 6.45563e-12 Final line search alpha, max atom move = 1 6.45563e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 78.53 Neigh | 0.079981 | 0.079981 | 0.079981 | 0.0 | 5.62 Comm | 0.071289 | 0.071289 | 0.071289 | 0.0 | 5.01 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.07 Other | | 0.153 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 919529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919529 -389.334 -389.334 8.5087671 -220.29077 -55.57809 301.39517 -389.334 0 919600 -389.33456 -389.33456 -3.4554441 -4.799981 -0.55678043 -5.0095709 -389.33456 0 919700 -389.33458 -389.33458 -0.69065917 -1.3796271 0.72448205 -1.4168324 -389.33458 0 919800 -389.33458 -389.33458 -1.1486021 -1.3473978 -1.723553 -0.37485554 -389.33458 0 919900 -389.33458 -389.33458 -0.023142758 -0.032117255 0.0076965428 -0.045007562 -389.33458 0 919939 -389.33458 -389.33458 -0.0034060797 -0.0049976549 0.0091757944 -0.014396379 -389.33458 0 Loop time of 0.349746 on 1 procs for 410 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 = -389.334002341 -389.334579827 -389.334579827 Force two-norm initial, final = 0.456701 4.63124e-05 Force max component initial, final = 0.363159 1.73384e-05 Final line search alpha, max atom move = 1 1.73384e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2863 | 0.2863 | 0.2863 | 0.0 | 81.86 Neigh | 0.021483 | 0.021483 | 0.021483 | 0.0 | 6.14 Comm | 0.011296 | 0.011296 | 0.011296 | 0.0 | 3.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.11 Other | | 0.03022 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919939 -389.33043 -389.33043 -36.004803 -230.4006 -77.372928 199.75912 -389.33043 0 920000 -389.33076 -389.33076 2.4424512 1.8779386 3.0925153 2.3568997 -389.33076 0 920100 -389.33077 -389.33077 -0.20675407 -0.78029593 -0.57251414 0.73254786 -389.33077 0 920200 -389.33077 -389.33077 0.0041871988 0.073533278 0.070789992 -0.13176167 -389.33077 0 920300 -389.33077 -389.33077 -0.13119927 -0.23500142 0.010797977 -0.16939436 -389.33077 0 920400 -389.33077 -389.33077 -1.5031356e-05 3.4154221e-05 -0.0001583938 7.9145515e-05 -389.33077 0 920500 -389.33077 -389.33077 5.8559183e-05 5.8622148e-05 3.3649722e-05 8.3405678e-05 -389.33077 0 920600 -389.33077 -389.33077 2.9216484e-08 6.2430372e-08 5.921392e-08 -3.399484e-08 -389.33077 0 920681 -389.33077 -389.33077 2.1503129e-08 1.9271905e-08 2.5204995e-08 2.0032486e-08 -389.33077 0 Loop time of 0.61615 on 1 procs for 742 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 = -389.33043416 -389.330774396 -389.330774396 Force two-norm initial, final = 0.381648 5.26527e-11 Force max component initial, final = 0.277627 3.03732e-11 Final line search alpha, max atom move = 1 3.03732e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52804 | 0.52804 | 0.52804 | 0.0 | 85.70 Neigh | 0.015585 | 0.015585 | 0.015585 | 0.0 | 2.53 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 2.99 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.11 Other | | 0.05329 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 920681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920681 -389.33359 -389.33359 -64.503207 -174.02709 -73.401492 53.91896 -389.33359 0 920700 -389.33387 -389.33387 1.9694722 -3.6536468 3.138983 6.4230804 -389.33387 0 920800 -389.33387 -389.33387 -0.054929097 -0.056627072 -0.050931622 -0.057228596 -389.33387 0 920900 -389.33387 -389.33387 -0.00055360179 -0.00051090061 -0.00060879899 -0.00054110578 -389.33387 0 921000 -389.33387 -389.33387 -1.711475e-05 -1.0019564e-05 -3.3737617e-05 -7.5870699e-06 -389.33387 0 921100 -389.33387 -389.33387 -1.3559383e-08 -7.9228659e-09 -2.5414934e-08 -7.3403503e-09 -389.33387 0 921200 -389.33387 -389.33387 7.6564772e-10 4.5652412e-10 6.483575e-10 1.1920615e-09 -389.33387 0 921231 -389.33387 -389.33387 1.275784e-09 1.2136278e-09 4.7704721e-10 2.1366769e-09 -389.33387 0 Loop time of 0.805061 on 1 procs for 550 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 = -389.333593083 -389.333871869 -389.333871869 Force two-norm initial, final = 0.24407 3.20692e-12 Force max component initial, final = 0.209694 2.57396e-12 Final line search alpha, max atom move = 1 2.57396e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72079 | 0.72079 | 0.72079 | 0.0 | 89.53 Neigh | 0.0062528 | 0.0062528 | 0.0062528 | 0.0 | 0.78 Comm | 0.014553 | 0.014553 | 0.014553 | 0.0 | 1.81 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.07 Other | | 0.06282 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 921231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921231 -389.34376 -389.34376 -75.21842 -115.98029 -70.390879 -39.284091 -389.34376 0 921300 -389.3441 -389.3441 0.020610369 -0.23253823 0.25819475 0.036174586 -389.3441 0 921400 -389.34411 -389.34411 0.26825692 0.55713174 0.62851195 -0.38087294 -389.34411 0 921500 -389.34411 -389.34411 -0.0023656795 -0.03369965 -0.0027964392 0.029399051 -389.34411 0 921600 -389.34411 -389.34411 -0.00013043871 -0.00013386169 -0.00013112286 -0.00012633159 -389.34411 0 921700 -389.34411 -389.34411 -1.4342207e-07 -7.30434e-08 -1.9376582e-07 -1.63457e-07 -389.34411 0 921725 -389.34411 -389.34411 -2.1387349e-09 -3.787324e-09 -1.1256118e-09 -1.5032691e-09 -389.34411 0 Loop time of 0.799358 on 1 procs for 494 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 = -389.343757665 -389.344105262 -389.344105262 Force two-norm initial, final = 0.180969 1.22322e-11 Force max component initial, final = 0.139736 4.56295e-12 Final line search alpha, max atom move = 1 4.56295e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64621 | 0.64621 | 0.64621 | 0.0 | 80.84 Neigh | 0.029339 | 0.029339 | 0.029339 | 0.0 | 3.67 Comm | 0.013312 | 0.013312 | 0.013312 | 0.0 | 1.67 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.07 Other | | 0.1098 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 921725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921725 -389.35773 -389.35773 -92.016243 -115.07222 -66.167613 -94.808892 -389.35773 0 921800 -389.35812 -389.35812 2.2200883 2.1371322 2.6201875 1.9029453 -389.35812 0 921900 -389.35813 -389.35813 0.71926376 0.19799934 0.78405933 1.1757326 -389.35813 0 922000 -389.35813 -389.35813 -0.017349595 -0.037949456 -0.04721962 0.03312029 -389.35813 0 922100 -389.35813 -389.35813 0.00019841426 0.0005754831 -0.0039562668 0.0039760265 -389.35813 0 922200 -389.35813 -389.35813 0.00091832688 0.00054306622 0.0010287914 0.001183123 -389.35813 0 922258 -389.35813 -389.35813 0.00025077554 0.00038124437 0.00034662834 2.4453925e-05 -389.35813 0 Loop time of 0.770025 on 1 procs for 533 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 = -389.357730764 -389.358127187 -389.358127187 Force two-norm initial, final = 0.204997 6.50511e-07 Force max component initial, final = 0.138621 4.59217e-07 Final line search alpha, max atom move = 1 4.59217e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62252 | 0.62252 | 0.62252 | 0.0 | 80.84 Neigh | 0.062628 | 0.062628 | 0.062628 | 0.0 | 8.13 Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 2.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.06 Other | | 0.06887 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 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 : 922258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922258 -389.36852 -389.36852 -70.241084 -73.781797 -52.579846 -84.361608 -389.36852 0 922300 -389.36871 -389.36871 -4.1130677 -6.3614046 -6.4079932 0.43019463 -389.36871 0 922400 -389.36873 -389.36873 1.7820666 -1.4245832 0.61562741 6.1551557 -389.36873 0 922500 -389.36873 -389.36873 -2.9978679 -2.5912003 -2.7785245 -3.623879 -389.36873 0 922600 -389.36873 -389.36873 0.35751879 0.58330012 0.68449878 -0.19524252 -389.36873 0 922700 -389.36873 -389.36873 0.00058701595 0.0024296363 -0.0061188902 0.0054503017 -389.36873 0 922800 -389.36873 -389.36873 0.00051714494 0.00095167441 0.00033260995 0.00026715048 -389.36873 0 922900 -389.36873 -389.36873 -9.7691053e-08 -3.2355518e-07 1.3496158e-05 -1.3465676e-05 -389.36873 0 923000 -389.36873 -389.36873 -1.3070052e-07 -2.1653011e-06 7.6423597e-07 1.0089635e-06 -389.36873 0 923100 -389.36873 -389.36873 5.178149e-10 -1.3121481e-09 1.2544525e-09 1.6111403e-09 -389.36873 0 923200 -389.36873 -389.36873 1.7259968e-10 6.8608108e-11 3.9701534e-10 5.2175611e-11 -389.36873 0 923209 -389.36873 -389.36873 1.4879826e-09 -6.0333879e-11 3.5638547e-09 9.6042708e-10 -389.36873 0 Loop time of 0.842074 on 1 procs for 951 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 = -389.368523542 -389.368734754 -389.368734754 Force two-norm initial, final = 0.15446 4.50559e-12 Force max component initial, final = 0.101607 4.29171e-12 Final line search alpha, max atom move = 1 4.29171e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69361 | 0.69361 | 0.69361 | 0.0 | 82.37 Neigh | 0.047367 | 0.047367 | 0.047367 | 0.0 | 5.63 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 3.01 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.0747 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 106 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 : 923209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923209 -389.36962 -389.36962 -5.2612464 23.904934 -32.948355 -6.7403183 -389.36962 0 923300 -389.36962 -389.36962 0.014048507 0.015989525 0.0049943412 0.021161653 -389.36962 0 923400 -389.36962 -389.36962 0.00026170612 0.00025151662 0.00029156821 0.00024203353 -389.36962 0 923415 -389.36962 -389.36962 -3.962139e-05 -3.7300398e-05 -3.5884661e-05 -4.567911e-05 -389.36962 0 Loop time of 0.142858 on 1 procs for 206 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 = -389.36962011 -389.369623006 -389.369623006 Force two-norm initial, final = 0.0497829 1.92873e-07 Force max component initial, final = 0.0396781 5.50091e-08 Final line search alpha, max atom move = 1 5.50091e-08 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12408 | 0.12408 | 0.12408 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044434 | 0.0044434 | 0.0044434 | 0.0 | 3.11 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.04 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.13 Other | | 0.0141 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 923415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923415 -389.35722 -389.35722 64.345638 114.50329 -7.3436447 85.877267 -389.35722 0 923500 -389.35743 -389.35743 -1.3511233 -3.4635452 -1.125159 0.53533423 -389.35743 0 923600 -389.35743 -389.35743 -0.2257218 -1.0116592 -0.57082125 0.90531505 -389.35743 0 923700 -389.35743 -389.35743 -0.059949787 -0.091885028 0.15065082 -0.23861515 -389.35743 0 923800 -389.35743 -389.35743 0.0086267075 0.0094759365 0.01051086 0.0058933258 -389.35743 0 923900 -389.35743 -389.35743 0.0021126545 0.002255419 0.0020341172 0.0020484273 -389.35743 0 924000 -389.35743 -389.35743 2.5843855e-07 2.6188746e-07 2.8071648e-08 4.8535655e-07 -389.35743 0 924069 -389.35743 -389.35743 8.2199756e-07 1.128871e-06 7.9305355e-07 5.4406814e-07 -389.35743 0 Loop time of 0.920081 on 1 procs for 654 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357221875 -389.357432005 -389.357432005 Force two-norm initial, final = 0.177051 1.79548e-09 Force max component initial, final = 0.137889 1.35949e-09 Final line search alpha, max atom move = 1 1.35949e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79248 | 0.79248 | 0.79248 | 0.0 | 86.13 Neigh | 0.011869 | 0.011869 | 0.011869 | 0.0 | 1.29 Comm | 0.040546 | 0.040546 | 0.040546 | 0.0 | 4.41 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.07 Other | | 0.07443 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 924069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924069 -389.33004 -389.33004 122.52424 179.68389 21.1451 166.74374 -389.33004 0 924100 -389.33084 -389.33084 -22.174639 -13.12868 -37.006115 -16.389122 -389.33084 0 924200 -389.3309 -389.3309 -1.2343123 -2.6352096 -0.15152401 -0.91620323 -389.3309 0 924300 -389.3309 -389.3309 -1.0650094 -0.31178948 -1.9792159 -0.90402299 -389.3309 0 924400 -389.3309 -389.3309 -0.089485034 -0.29121299 0.053681436 -0.030923551 -389.3309 0 924500 -389.3309 -389.3309 0.154095 0.16657482 0.18378753 0.11192264 -389.3309 0 924600 -389.3309 -389.3309 -0.011347424 0.00095931306 -0.0080711274 -0.026930459 -389.3309 0 924700 -389.3309 -389.3309 -2.1722285e-05 0.00020056449 -0.00056492255 0.0002991912 -389.3309 0 924734 -389.3309 -389.3309 -0.00041050976 -0.00042159086 -0.00032588005 -0.00048405836 -389.3309 0 Loop time of 0.503464 on 1 procs for 665 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 = -389.33004331 -389.330901476 -389.330901476 Force two-norm initial, final = 0.307569 1.14992e-06 Force max component initial, final = 0.216411 5.82996e-07 Final line search alpha, max atom move = 1 5.82996e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4234 | 0.4234 | 0.4234 | 0.0 | 84.10 Neigh | 0.014292 | 0.014292 | 0.014292 | 0.0 | 2.84 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 3.17 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.04904 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 924734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924734 -389.28849 -389.28849 161.41413 206.44169 40.923961 236.87673 -389.28849 0 924800 -389.2903 -389.2903 0.12455436 -1.546989 1.2527747 0.66787733 -389.2903 0 924900 -389.29031 -389.29031 0.63742723 0.84874912 0.58855207 0.4749805 -389.29031 0 925000 -389.29031 -389.29031 0.01587343 -0.016466983 0.043882203 0.02020507 -389.29031 0 925100 -389.29031 -389.29031 1.4783375e-05 -0.00021880846 -0.00028790494 0.00055106353 -389.29031 0 925200 -389.29031 -389.29031 4.154428e-09 -7.62361e-08 3.8162792e-08 5.0536593e-08 -389.29031 0 925300 -389.29031 -389.29031 -8.3382435e-09 -1.0939248e-09 -1.7759288e-08 -6.1615173e-09 -389.29031 0 925354 -389.29031 -389.29031 -5.6557741e-09 -2.4823596e-09 -4.2176709e-09 -1.0267292e-08 -389.29031 0 Loop time of 0.567444 on 1 procs for 620 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 = -389.288490751 -389.290311622 -389.290311622 Force two-norm initial, final = 0.403876 2.58087e-11 Force max component initial, final = 0.285366 1.23691e-11 Final line search alpha, max atom move = 1 1.23691e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4785 | 0.4785 | 0.4785 | 0.0 | 84.32 Neigh | 0.012831 | 0.012831 | 0.012831 | 0.0 | 2.26 Comm | 0.029144 | 0.029144 | 0.029144 | 0.0 | 5.14 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.04629 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 925354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925354 -389.23216 -389.23216 156.01659 162.17801 43.838241 262.03352 -389.23216 0 925400 -389.23496 -389.23496 -0.89398018 -0.89378584 -0.92744388 -0.86071082 -389.23496 0 925500 -389.235 -389.235 -0.0098711542 0.33372557 -0.013726449 -0.34961258 -389.235 0 925600 -389.235 -389.235 9.7675221e-06 0.00043952854 0.00020292131 -0.00061314728 -389.235 0 925700 -389.235 -389.235 -0.00017338544 -0.00016603507 -0.00013725758 -0.00021686367 -389.235 0 925800 -389.235 -389.235 2.0542634e-07 2.5164186e-07 1.4653198e-07 2.1810519e-07 -389.235 0 925900 -389.235 -389.235 3.7220098e-08 2.5196823e-08 4.1775558e-08 4.4687913e-08 -389.235 0 926000 -389.235 -389.235 4.9117993e-09 4.6994688e-09 6.3603104e-09 3.6756187e-09 -389.235 0 926026 -389.235 -389.235 3.1505425e-10 1.2515171e-10 3.8664058e-10 4.3337046e-10 -389.235 0 Loop time of 0.5136 on 1 procs for 672 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232156399 -389.23500482 -389.23500482 Force two-norm initial, final = 0.416077 1.137e-12 Force max component initial, final = 0.31577 5.22244e-13 Final line search alpha, max atom move = 1 5.22244e-13 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43427 | 0.43427 | 0.43427 | 0.0 | 84.55 Neigh | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.25 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 3.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04633 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 926026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926026 -389.16111 -389.16111 118.45095 56.79846 58.53037 240.02401 -389.16111 0 926100 -389.16477 -389.16477 5.4074422 16.72557 -2.985847 2.4826031 -389.16477 0 926200 -389.16479 -389.16479 1.1564583 2.2782364 -0.99436131 2.1854998 -389.16479 0 926300 -389.1648 -389.1648 1.2985659 1.529177 3.1954773 -0.82895668 -389.1648 0 926400 -389.1648 -389.1648 -0.32029756 -0.35615482 0.62205273 -1.2267906 -389.1648 0 926500 -389.1648 -389.1648 -0.0067015775 -0.0070223277 -0.0075325706 -0.0055498343 -389.1648 0 926546 -389.1648 -389.1648 -2.3948661e-05 -0.00011053968 -0.00020639588 0.00024508958 -389.1648 0 Loop time of 0.571706 on 1 procs for 520 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 = -389.161110888 -389.164800102 -389.164800102 Force two-norm initial, final = 0.373698 8.13542e-07 Force max component initial, final = 0.289329 2.95434e-07 Final line search alpha, max atom move = 1 2.95434e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46149 | 0.46149 | 0.46149 | 0.0 | 80.72 Neigh | 0.055374 | 0.055374 | 0.055374 | 0.0 | 9.69 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.53 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.09 Other | | 0.03977 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 926546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926546 -389.07801 -389.07801 107.42529 -26.197017 92.140715 256.33216 -389.07801 0 926600 -389.0823 -389.0823 -1.8895564 3.5706468 -27.271776 18.03246 -389.0823 0 926700 -389.08233 -389.08233 -1.1785706 -0.45604239 -4.3830822 1.3034127 -389.08233 0 926800 -389.08233 -389.08233 -0.11158854 0.48226387 0.26899888 -1.0860283 -389.08233 0 926900 -389.08234 -389.08234 -0.086245893 -0.10597223 -0.38723305 0.23446759 -389.08234 0 927000 -389.08234 -389.08234 0.0042585357 0.0040204072 0.0060264437 0.0027287561 -389.08234 0 927100 -389.08234 -389.08234 0.00011096229 0.00037905984 -0.00037139378 0.00032522082 -389.08234 0 927200 -389.08234 -389.08234 4.1754403e-05 1.7444552e-05 8.9245237e-05 1.8573419e-05 -389.08234 0 927300 -389.08234 -389.08234 -6.4575823e-08 -8.3299558e-07 1.3840155e-06 -7.4474736e-07 -389.08234 0 927400 -389.08234 -389.08234 -1.2661348e-07 -1.7144735e-07 -6.5882334e-08 -1.4251076e-07 -389.08234 0 927500 -389.08234 -389.08234 -2.5056102e-08 7.3586332e-09 -8.1866953e-08 -6.5998668e-10 -389.08234 0 927600 -389.08234 -389.08234 -1.0592544e-10 -3.8661166e-09 2.673453e-09 8.7488729e-10 -389.08234 0 927700 -389.08234 -389.08234 -1.3338974e-09 -1.2259268e-09 6.3563247e-10 -3.411398e-09 -389.08234 0 927715 -389.08234 -389.08234 1.1607399e-09 1.9380144e-09 1.3246562e-09 2.1954892e-10 -389.08234 0 Loop time of 0.92329 on 1 procs for 1169 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 = -389.078008151 -389.082335164 -389.082335164 Force two-norm initial, final = 0.406769 3.18547e-12 Force max component initial, final = 0.30906 2.33784e-12 Final line search alpha, max atom move = 1 2.33784e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74143 | 0.74143 | 0.74143 | 0.0 | 80.30 Neigh | 0.062797 | 0.062797 | 0.062797 | 0.0 | 6.80 Comm | 0.030577 | 0.030577 | 0.030577 | 0.0 | 3.31 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.03 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.12 Other | | 0.08718 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 927715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927715 -388.98646 -388.98646 149.51636 -21.034094 124.81889 344.76427 -388.98646 0 927800 -388.99137 -388.99137 -4.0822169 -4.0559194 -5.2926385 -2.8980929 -388.99137 0 927900 -388.99137 -388.99137 0.1092658 -0.39223798 0.10362253 0.61641286 -388.99137 0 928000 -388.99137 -388.99137 -0.91647125 -1.1639512 -0.69163848 -0.89382403 -388.99137 0 928100 -388.99137 -388.99137 -0.20584072 -0.21689662 -0.20827596 -0.1923496 -388.99137 0 928200 -388.99137 -388.99137 0.0011879715 0.0014028841 2.9861528e-05 0.0021311689 -388.99137 0 928300 -388.99137 -388.99137 -1.9817377e-06 4.2804523e-05 -2.0004646e-05 -2.8745089e-05 -388.99137 0 928400 -388.99137 -388.99137 -1.4754068e-07 -1.7929259e-07 -2.6014063e-07 -3.1888126e-09 -388.99137 0 928500 -388.99137 -388.99137 8.0432604e-08 9.1705919e-08 6.4285632e-08 8.5306261e-08 -388.99137 0 928572 -388.99137 -388.99137 -2.6121512e-09 -2.4662209e-09 -2.9292332e-09 -2.4409995e-09 -388.99137 0 Loop time of 0.662825 on 1 procs for 857 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 = -388.986458093 -388.99137464 -388.99137464 Force two-norm initial, final = 0.50664 6.72944e-12 Force max component initial, final = 0.415778 3.53284e-12 Final line search alpha, max atom move = 1 3.53284e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55703 | 0.55703 | 0.55703 | 0.0 | 84.04 Neigh | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.89 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 3.21 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.06442 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 49 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 : 928572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928572 -388.89347 -388.89347 228.544 51.473212 153.15349 481.0053 -388.89347 0 928600 -388.89904 -388.89904 -45.867322 -72.337815 -20.456067 -44.808085 -388.89904 0 928700 -388.89943 -388.89943 -0.68777244 -0.56964378 -1.0020613 -0.49161225 -388.89943 0 928800 -388.89943 -388.89943 -0.15057863 -1.1141909 0.96392551 -0.30147048 -388.89943 0 928900 -388.89943 -388.89943 -0.17961553 -0.36595268 -0.32512928 0.15223536 -388.89943 0 929000 -388.89943 -388.89943 0.07288371 0.06524891 0.081060927 0.072341293 -388.89943 0 929100 -388.89943 -388.89943 0.00014344774 0.0010853781 7.8501746e-06 -0.00066288503 -388.89943 0 929200 -388.89943 -388.89943 5.7098646e-08 7.4829332e-06 -4.2444157e-06 -3.0672216e-06 -388.89943 0 929300 -388.89943 -388.89943 -4.2215641e-08 3.9255773e-07 -6.8668179e-07 1.6747713e-07 -388.89943 0 929369 -388.89943 -388.89943 1.7393681e-09 -9.6559613e-10 2.2506617e-09 3.9330386e-09 -388.89943 0 Loop time of 0.640286 on 1 procs for 797 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 = -388.893471732 -388.899434809 -388.899434809 Force two-norm initial, final = 0.661926 1.26499e-11 Force max component initial, final = 0.580269 4.74456e-12 Final line search alpha, max atom move = 1 4.74456e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53354 | 0.53354 | 0.53354 | 0.0 | 83.33 Neigh | 0.021296 | 0.021296 | 0.021296 | 0.0 | 3.33 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 3.25 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.13 Other | | 0.0637 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 929369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929369 -388.80731 -388.80731 257.05826 92.466061 154.05335 524.65536 -388.80731 0 929400 -388.813 -388.813 9.0838523 -6.7260535 34.823615 -0.84600442 -388.813 0 929500 -388.81332 -388.81332 -0.30567047 -3.9240418 -3.1295945 6.1366249 -388.81332 0 929600 -388.81332 -388.81332 0.23383869 0.27883083 0.28247186 0.14021339 -388.81332 0 929700 -388.81332 -388.81332 0.0028195448 0.0023610982 0.0031866966 0.0029108395 -388.81332 0 929800 -388.81332 -388.81332 4.1806784e-08 5.163788e-07 4.3817249e-07 -8.2913094e-07 -388.81332 0 929900 -388.81332 -388.81332 2.068698e-08 1.9167496e-08 1.999369e-08 2.2899753e-08 -388.81332 0 929973 -388.81332 -388.81332 9.5283294e-10 2.0946221e-09 1.6297851e-09 -8.6590836e-10 -388.81332 0 Loop time of 0.489885 on 1 procs for 604 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 = -388.807314088 -388.813320782 -388.813320782 Force two-norm initial, final = 0.711387 6.07103e-12 Force max component initial, final = 0.633236 2.52976e-12 Final line search alpha, max atom move = 1 2.52976e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3914 | 0.3914 | 0.3914 | 0.0 | 79.90 Neigh | 0.036432 | 0.036432 | 0.036432 | 0.0 | 7.44 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 3.31 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.11 Other | | 0.04517 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929973 -388.81484 -388.81484 -45.919514 -9.3744134 -45.06064 -83.323488 -388.81484 0 930000 -388.81491 -388.81491 2.9603842 0.8715155 5.0359521 2.9736852 -388.81491 0 930100 -388.81491 -388.81491 0.094785515 0.75791721 0.49137823 -0.96493889 -388.81491 0 930200 -388.81491 -388.81491 1.1628755 1.2074693 0.74233136 1.5388258 -388.81491 0 930300 -388.81491 -388.81491 -0.16037199 -0.37146518 -0.0061766501 -0.10347415 -388.81491 0 930400 -388.81492 -388.81492 0.00032271711 0.000776304 0.005733606 -0.0055417586 -388.81492 0 930500 -388.81492 -388.81492 -0.0012161691 -0.0017332 -0.0011372169 -0.00077809047 -388.81492 0 930600 -388.81492 -388.81492 -1.7648631e-06 -4.821446e-05 2.7856021e-05 1.506385e-05 -388.81492 0 930700 -388.81492 -388.81492 5.2506784e-09 -1.1631285e-08 1.35742e-09 2.6025901e-08 -388.81492 0 930783 -388.81492 -388.81492 -2.7524443e-10 5.2593173e-09 -1.2531999e-09 -4.8318507e-09 -388.81492 0 Loop time of 0.619995 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.814836402 -388.814915029 -388.814915029 Force two-norm initial, final = 0.116613 9.36019e-12 Force max component initial, final = 0.100623 6.35043e-12 Final line search alpha, max atom move = 1 6.35043e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53005 | 0.53005 | 0.53005 | 0.0 | 85.49 Neigh | 0.0074737 | 0.0074737 | 0.0074737 | 0.0 | 1.21 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 3.13 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.13 Other | | 0.0621 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 930783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930783 -388.73147 -388.73147 211.92415 57.322358 102.6298 475.82031 -388.73147 0 930800 -388.73612 -388.73612 -10.522699 10.598533 2.0751087 -44.241739 -388.73612 0 930900 -388.73692 -388.73692 0.22041772 -0.69936777 0.082280019 1.2783409 -388.73692 0 931000 -388.73693 -388.73693 1.3424127 1.0270563 1.2212658 1.7789161 -388.73693 0 931100 -388.73693 -388.73693 0.21139756 0.13830269 0.085798008 0.410092 -388.73693 0 931200 -388.73693 -388.73693 0.012402051 -0.14872722 0.0058915389 0.18004183 -388.73693 0 931300 -388.73693 -388.73693 0.26929929 0.24159954 0.33877396 0.22752437 -388.73693 0 931400 -388.73693 -388.73693 0.037659521 0.050909294 -0.0053440197 0.067413289 -388.73693 0 931500 -388.73693 -388.73693 0.0010985848 0.0017263382 0.012144955 -0.010575539 -388.73693 0 931600 -388.73693 -388.73693 2.5043365e-05 2.5964872e-05 2.1835315e-05 2.7329908e-05 -388.73693 0 931700 -388.73693 -388.73693 7.7446627e-08 -8.013618e-07 1.0966427e-06 -6.2940998e-08 -388.73693 0 931800 -388.73693 -388.73693 4.1344825e-08 2.3254928e-07 -5.0686676e-07 3.9835196e-07 -388.73693 0 931900 -388.73693 -388.73693 7.47038e-09 6.6286602e-09 5.4287672e-09 1.0353713e-08 -388.73693 0 932000 -388.73693 -388.73693 -1.9751289e-09 -3.5042846e-09 -2.0690132e-09 -3.5208874e-10 -388.73693 0 932006 -388.73693 -388.73693 -4.2977855e-09 6.5359731e-09 -8.1698185e-09 -1.1259511e-08 -388.73693 0 Loop time of 0.950974 on 1 procs for 1223 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 = -388.73147207 -388.736927945 -388.736927945 Force two-norm initial, final = 0.631326 1.89638e-11 Force max component initial, final = 0.574556 1.35953e-11 Final line search alpha, max atom move = 1 1.35953e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78711 | 0.78711 | 0.78711 | 0.0 | 82.77 Neigh | 0.039862 | 0.039862 | 0.039862 | 0.0 | 4.19 Comm | 0.030709 | 0.030709 | 0.030709 | 0.0 | 3.23 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.03 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.12 Other | | 0.09189 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 932006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932006 -388.66621 -388.66621 221.83194 101.98725 86.286565 477.22201 -388.66621 0 932100 -388.67276 -388.67276 -22.371817 -20.014168 -26.838071 -20.263211 -388.67276 0 932200 -388.67284 -388.67284 -0.23334978 -0.50110083 0.49101421 -0.68996271 -388.67284 0 932300 -388.67284 -388.67284 -0.40650834 -0.39855713 -0.47902427 -0.34194363 -388.67284 0 932400 -388.67284 -388.67284 -0.028615616 -0.066027179 -0.0714954 0.05167573 -388.67284 0 932500 -388.67284 -388.67284 -0.024137856 -0.018019483 -0.021787238 -0.032606846 -388.67284 0 932600 -388.67284 -388.67284 -0.00024355387 0.0013033921 0.0026167032 -0.0046507569 -388.67284 0 932700 -388.67284 -388.67284 0.00060447403 0.00050104739 0.0058010632 -0.0044886885 -388.67284 0 932800 -388.67284 -388.67284 3.1455307e-06 5.2972344e-05 2.7822969e-05 -7.135872e-05 -388.67284 0 932874 -388.67284 -388.67284 -1.723862e-07 -1.9478561e-07 -1.6477121e-07 -1.5760178e-07 -388.67284 0 Loop time of 0.671358 on 1 procs for 868 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 = -388.666214954 -388.672837022 -388.672837022 Force two-norm initial, final = 0.635718 3.70512e-10 Force max component initial, final = 0.576556 2.35499e-10 Final line search alpha, max atom move = 1 2.35499e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54664 | 0.54664 | 0.54664 | 0.0 | 81.42 Neigh | 0.040031 | 0.040031 | 0.040031 | 0.0 | 5.96 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 3.29 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.11 Other | | 0.06171 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 932874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932874 -388.62285 -388.62285 281.66775 243.45858 110.63824 490.90642 -388.62285 0 932900 -388.62995 -388.62995 17.047709 69.946654 -1.271516 -17.532011 -388.62995 0 933000 -388.63187 -388.63187 -18.831448 0.59553329 -28.899191 -28.190686 -388.63187 0 933100 -388.6319 -388.6319 -2.6329455 -2.0844158 -3.5622174 -2.2522033 -388.6319 0 933200 -388.6319 -388.6319 -0.073143323 -0.093907618 -0.069512416 -0.056009934 -388.6319 0 933300 -388.6319 -388.6319 -0.00029202733 -0.00013538718 -0.00043983436 -0.00030086044 -388.6319 0 933400 -388.6319 -388.6319 -2.756059e-08 -6.5685944e-08 3.2158788e-08 -4.9154615e-08 -388.6319 0 933500 -388.6319 -388.6319 -8.5395536e-09 -6.8966957e-09 -2.7377588e-09 -1.5984206e-08 -388.6319 0 933540 -388.6319 -388.6319 2.2089387e-09 -4.0376621e-10 3.191694e-09 3.8388882e-09 -388.6319 0 Loop time of 0.558741 on 1 procs for 666 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 = -388.622848318 -388.631895536 -388.631895536 Force two-norm initial, final = 0.706103 7.58012e-12 Force max component initial, final = 0.593528 4.64143e-12 Final line search alpha, max atom move = 1 4.64143e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44057 | 0.44057 | 0.44057 | 0.0 | 78.85 Neigh | 0.047191 | 0.047191 | 0.047191 | 0.0 | 8.45 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 3.45 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.05092 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 933540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933540 -388.6074 -388.6074 296.30612 350.04482 132.74225 406.13129 -388.6074 0 933600 -388.6128 -388.6128 45.991965 29.306472 55.427352 53.24207 -388.6128 0 933700 -388.61386 -388.61386 -5.8522078 -7.0469377 -7.1360734 -3.3736124 -388.61386 0 933800 -388.61387 -388.61387 -2.1317506 -0.32652179 -0.45266949 -5.6160605 -388.61387 0 933900 -388.61387 -388.61387 -0.26189731 -3.7333265 1.2220544 1.7255801 -388.61387 0 934000 -388.61387 -388.61387 0.11262364 0.11249184 0.15610355 0.069275536 -388.61387 0 934100 -388.61387 -388.61387 0.31362053 0.14050655 0.22549344 0.5748616 -388.61387 0 934200 -388.61387 -388.61387 0.077801767 0.031166671 0.097030381 0.10520825 -388.61387 0 934300 -388.61387 -388.61387 9.7701517e-05 0.0015361361 -0.00095655187 -0.00028647967 -388.61387 0 934400 -388.61387 -388.61387 3.2752943e-06 1.2729563e-05 -2.6697977e-06 -2.3388261e-07 -388.61387 0 934405 -388.61387 -388.61387 -1.6155404e-05 -5.0847239e-06 -7.313113e-05 2.9749642e-05 -388.61387 0 Loop time of 0.733119 on 1 procs for 865 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 = -388.607396563 -388.613874603 -388.613874603 Force two-norm initial, final = 0.686538 9.83867e-08 Force max component initial, final = 0.491592 8.86353e-08 Final line search alpha, max atom move = 1 8.86353e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57998 | 0.57998 | 0.57998 | 0.0 | 79.11 Neigh | 0.059761 | 0.059761 | 0.059761 | 0.0 | 8.15 Comm | 0.024648 | 0.024648 | 0.024648 | 0.0 | 3.36 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.06766 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15387 ave 15387 max 15387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15387 Ave neighs/atom = 132.647 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 : 934405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934405 -388.60612 -388.60612 242.40574 333.50569 111.13792 282.57362 -388.60612 0 934500 -388.60898 -388.60898 -1.1016514 2.0862755 -4.1988034 -1.1924262 -388.60898 0 934600 -388.60901 -388.60901 -0.38840145 -0.64843759 0.60739778 -1.1241645 -388.60901 0 934700 -388.60901 -388.60901 -1.2690212 -1.3868017 -1.106441 -1.313821 -388.60901 0 934800 -388.60901 -388.60901 0.047132553 0.043425541 0.05704677 0.040925348 -388.60901 0 934900 -388.60901 -388.60901 0.065187851 0.069074076 0.063510872 0.062978603 -388.60901 0 935000 -388.60901 -388.60901 0.0011785551 0.0011668614 -0.00087459555 0.0032433995 -388.60901 0 935100 -388.60901 -388.60901 0.00016468691 0.00036136444 -0.00030330047 0.00043599675 -388.60901 0 935200 -388.60901 -388.60901 -5.690846e-06 -7.8378981e-06 -1.0312269e-05 1.0776293e-06 -388.60901 0 935300 -388.60901 -388.60901 -2.1718221e-09 -4.8027675e-10 -3.1669523e-09 -2.8682371e-09 -388.60901 0 935381 -388.60901 -388.60901 -2.4840727e-09 6.8697931e-10 -5.7254853e-09 -2.4137122e-09 -388.60901 0 Loop time of 0.732867 on 1 procs for 976 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 = -388.606120602 -388.60900945 -388.60900945 Force two-norm initial, final = 0.555297 8.362e-12 Force max component initial, final = 0.404139 6.94469e-12 Final line search alpha, max atom move = 1 6.94469e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62164 | 0.62164 | 0.62164 | 0.0 | 84.82 Neigh | 0.01636 | 0.01636 | 0.01636 | 0.0 | 2.23 Comm | 0.023053 | 0.023053 | 0.023053 | 0.0 | 3.15 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.12 Other | | 0.07078 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15379 ave 15379 max 15379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15379 Ave neighs/atom = 132.578 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 : 935381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935381 -388.60736 -388.60736 140.41438 219.62214 59.656505 141.96449 -388.60736 0 935400 -388.60785 -388.60785 -44.6443 -79.232433 -23.326856 -31.37361 -388.60785 0 935500 -388.60808 -388.60808 4.3008682 4.3467157 4.4477087 4.1081803 -388.60808 0 935600 -388.60808 -388.60808 -3.0797416 -2.6950336 -3.3336967 -3.2104944 -388.60808 0 935700 -388.60808 -388.60808 -0.00072758968 -0.00071057378 -0.0014511581 -2.1037188e-05 -388.60808 0 935800 -388.60808 -388.60808 2.5601968e-05 9.5801321e-06 -4.6464767e-05 0.00011369054 -388.60808 0 935900 -388.60808 -388.60808 -4.5849116e-07 -4.7432944e-07 -4.4623462e-07 -4.5490943e-07 -388.60808 0 936000 -388.60808 -388.60808 5.032481e-09 1.7196805e-08 7.0381014e-10 -2.8031727e-09 -388.60808 0 936100 -388.60808 -388.60808 -3.4002656e-09 -1.6937906e-08 -5.2136321e-09 1.1950741e-08 -388.60808 0 936125 -388.60808 -388.60808 -4.0300772e-09 -3.6224523e-09 -6.97885e-09 -1.4889292e-09 -388.60808 0 Loop time of 0.569055 on 1 procs for 744 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 = -388.607364554 -388.608084997 -388.608084997 Force two-norm initial, final = 0.328583 9.87654e-12 Force max component initial, final = 0.266352 8.46821e-12 Final line search alpha, max atom move = 1 8.46821e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47805 | 0.47805 | 0.47805 | 0.0 | 84.01 Neigh | 0.017741 | 0.017741 | 0.017741 | 0.0 | 3.12 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 3.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.13 Other | | 0.05433 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 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 : 936125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936125 -388.60782 -388.60782 41.958189 73.285 11.690453 40.899115 -388.60782 0 936200 -388.60788 -388.60788 0.71272661 1.5106577 0.85314805 -0.22562586 -388.60788 0 936300 -388.60788 -388.60788 0.63366958 0.68926896 0.65186245 0.55987732 -388.60788 0 936400 -388.60788 -388.60788 0.51519343 0.86128808 0.46021914 0.22407307 -388.60788 0 936500 -388.60788 -388.60788 0.00055522991 0.0055797004 0.0072347771 -0.011148788 -388.60788 0 936600 -388.60788 -388.60788 -5.5252958e-05 0.00088601637 -0.00056513924 -0.00048663601 -388.60788 0 936700 -388.60788 -388.60788 3.8733969e-06 -0.00040365642 0.00033051145 8.4765158e-05 -388.60788 0 936800 -388.60788 -388.60788 4.1462658e-07 3.0967358e-06 -3.2719218e-06 1.4190658e-06 -388.60788 0 936900 -388.60788 -388.60788 -5.0098623e-07 -3.9329507e-07 -3.5778149e-07 -7.5188212e-07 -388.60788 0 936941 -388.60788 -388.60788 -1.375015e-09 1.522965e-09 -2.4297371e-09 -3.2182729e-09 -388.60788 0 Loop time of 0.617165 on 1 procs for 816 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 = -388.607820162 -388.607881159 -388.607881159 Force two-norm initial, final = 0.10358 6.64649e-12 Force max component initial, final = 0.0889166 3.90482e-12 Final line search alpha, max atom move = 1 3.90482e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52977 | 0.52977 | 0.52977 | 0.0 | 85.84 Neigh | 0.004956 | 0.004956 | 0.004956 | 0.0 | 0.80 Comm | 0.019424 | 0.019424 | 0.019424 | 0.0 | 3.15 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.12 Other | | 0.0621 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 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 : 936941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936941 -388.60804 -388.60804 -67.394819 -99.601465 -37.790901 -64.792091 -388.60804 0 937000 -388.60818 -388.60818 -1.83747 1.3611175 2.1068533 -8.9803806 -388.60818 0 937100 -388.60819 -388.60819 0.014904756 0.32569572 0.072673669 -0.35365513 -388.60819 0 937200 -388.60819 -388.60819 0.084362803 0.079002304 0.10595837 0.068127736 -388.60819 0 937300 -388.60819 -388.60819 0.0017947286 0.0023961401 0.0011827917 0.0018052539 -388.60819 0 937400 -388.60819 -388.60819 1.4156983e-06 -1.6439019e-05 1.3932622e-05 6.7534916e-06 -388.60819 0 937500 -388.60819 -388.60819 -1.8334664e-09 9.5124758e-09 -2.1985901e-08 6.9730259e-09 -388.60819 0 937513 -388.60819 -388.60819 2.1546551e-09 -2.1544194e-08 -1.6880997e-08 4.4889156e-08 -388.60819 0 Loop time of 0.468881 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608039783 -388.608190466 -388.608190466 Force two-norm initial, final = 0.152633 7.43231e-11 Force max component initial, final = 0.120862 5.44688e-11 Final line search alpha, max atom move = 1 5.44688e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39704 | 0.39704 | 0.39704 | 0.0 | 84.68 Neigh | 0.0088975 | 0.0088975 | 0.0088975 | 0.0 | 1.90 Comm | 0.015488 | 0.015488 | 0.015488 | 0.0 | 3.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.13 Other | | 0.04675 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15389 Ave neighs/atom = 132.664 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 : 937513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937513 -388.60859 -388.60859 -159.07981 -233.05517 -86.163918 -158.02033 -388.60859 0 937600 -388.60952 -388.60952 -2.4489606 -3.1112637 -2.0319452 -2.203673 -388.60952 0 937700 -388.60953 -388.60953 -1.7704466 -2.6395421 -0.94526554 -1.7265322 -388.60953 0 937800 -388.60953 -388.60953 -0.010273239 -0.020428461 -0.010201724 -0.00018953225 -388.60953 0 937900 -388.60953 -388.60953 -0.00085014022 -0.0010152731 -0.00065294634 -0.00088220125 -388.60953 0 938000 -388.60953 -388.60953 -2.6520091e-08 -9.9403936e-06 -1.2434179e-05 2.2295013e-05 -388.60953 0 938100 -388.60953 -388.60953 -6.7878279e-09 -2.0825203e-08 3.0036352e-08 -2.9574632e-08 -388.60953 0 938200 -388.60953 -388.60953 3.1086983e-09 3.3992512e-09 1.8396632e-09 4.0871805e-09 -388.60953 0 938214 -388.60953 -388.60953 3.802614e-09 1.0806755e-08 -6.1574116e-09 6.7584985e-09 -388.60953 0 Loop time of 0.897562 on 1 procs for 701 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 = -388.608587775 -388.609530116 -388.609530116 Force two-norm initial, final = 0.360927 1.88425e-11 Force max component initial, final = 0.282744 1.31065e-11 Final line search alpha, max atom move = 1 1.31065e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68044 | 0.68044 | 0.68044 | 0.0 | 75.81 Neigh | 0.054353 | 0.054353 | 0.054353 | 0.0 | 6.06 Comm | 0.036247 | 0.036247 | 0.036247 | 0.0 | 4.04 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.1256 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 72 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 : 938214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938214 -388.61276 -388.61276 -228.69717 -299.04506 -138.87278 -248.17365 -388.61276 0 938300 -388.61543 -388.61543 0.39326439 3.5216672 -0.31151416 -2.0303599 -388.61543 0 938400 -388.61548 -388.61548 5.6379266 5.9706806 5.4963981 5.4467012 -388.61548 0 938500 -388.61549 -388.61549 0.39836547 0.49717323 0.16355559 0.53436758 -388.61549 0 938600 -388.61549 -388.61549 0.01183388 0.011995877 0.013425402 0.010080363 -388.61549 0 938700 -388.61549 -388.61549 -1.8096885e-05 -9.020167e-06 1.5297652e-05 -6.056814e-05 -388.61549 0 938800 -388.61549 -388.61549 1.839943e-05 -6.4869144e-06 1.1680089e-05 5.0005115e-05 -388.61549 0 938900 -388.61549 -388.61549 1.4416984e-09 -6.8378145e-09 -1.3952529e-09 1.2558163e-08 -388.61549 0 939000 -388.61549 -388.61549 4.1318218e-08 7.8255666e-08 9.7842751e-08 -5.2143762e-08 -388.61549 0 939003 -388.61549 -388.61549 1.7518277e-08 1.9031979e-08 1.8004244e-08 1.5518609e-08 -388.61549 0 Loop time of 0.684021 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 = -388.612757276 -388.615485491 -388.615485491 Force two-norm initial, final = 0.508611 4.07169e-11 Force max component initial, final = 0.362624 2.30644e-11 Final line search alpha, max atom move = 1 2.30644e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55696 | 0.55696 | 0.55696 | 0.0 | 81.42 Neigh | 0.034977 | 0.034977 | 0.034977 | 0.0 | 5.11 Comm | 0.023279 | 0.023279 | 0.023279 | 0.0 | 3.40 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.12 Other | | 0.06778 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 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 : 939003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939003 -388.62803 -388.62803 -254.58151 -274.29298 -177.87835 -311.57319 -388.62803 0 939100 -388.63328 -388.63328 0.27516082 4.5352181 11.140311 -14.850046 -388.63328 0 939200 -388.6333 -388.6333 0.35079443 -0.30427406 0.25465373 1.1020036 -388.6333 0 939300 -388.6333 -388.6333 0.35378344 0.093455023 0.87717586 0.090719432 -388.6333 0 939400 -388.6333 -388.6333 -0.092807465 0.090507017 -0.16173165 -0.20719776 -388.6333 0 939500 -388.6333 -388.6333 -0.035766503 -0.030716972 -0.0027474835 -0.073835053 -388.6333 0 939600 -388.6333 -388.6333 -5.4794271e-05 -1.0216379e-05 -6.0049252e-05 -9.4117183e-05 -388.6333 0 939700 -388.6333 -388.6333 -6.515555e-05 -7.3152999e-05 -0.0001242785 1.9648447e-06 -388.6333 0 939800 -388.6333 -388.6333 5.9907657e-07 1.7403266e-06 -1.7122633e-06 1.7691663e-06 -388.6333 0 939846 -388.6333 -388.6333 6.6908283e-09 -9.4533574e-09 2.7430998e-08 2.094844e-09 -388.6333 0 Loop time of 0.707288 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628029592 -388.633299249 -388.633299249 Force two-norm initial, final = 0.563596 4.60855e-11 Force max component initial, final = 0.377514 3.3202e-11 Final line search alpha, max atom move = 1 3.3202e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56173 | 0.56173 | 0.56173 | 0.0 | 79.42 Neigh | 0.053293 | 0.053293 | 0.053293 | 0.0 | 7.53 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 3.53 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06628 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 939846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939846 -388.66299 -388.66299 -270.75116 -199.76912 -181.40081 -431.08355 -388.66299 0 939900 -388.67267 -388.67267 -158.49844 -136.40899 -142.60412 -196.48222 -388.67267 0 940000 -388.6738 -388.6738 30.455703 12.336781 20.683599 58.346729 -388.6738 0 940100 -388.67395 -388.67395 17.701771 11.725619 14.156954 27.22274 -388.67395 0 940200 -388.674 -388.674 -0.59311656 -4.8532957 -3.6232723 6.6972183 -388.674 0 940300 -388.67401 -388.67401 0.028856834 1.6190066 -0.045995322 -1.4864408 -388.67401 0 940400 -388.67401 -388.67401 -0.09337017 0.26264334 0.32652051 -0.86927436 -388.67401 0 940500 -388.67401 -388.67401 -0.014697006 -0.025479055 -0.017790001 -0.00082196146 -388.67401 0 940600 -388.67401 -388.67401 -0.0075691109 -0.0077101422 -0.0076128611 -0.0073843294 -388.67401 0 940682 -388.67401 -388.67401 -5.1754111e-06 -3.3178055e-06 -8.2106197e-06 -3.9978082e-06 -388.67401 0 Loop time of 0.911554 on 1 procs for 836 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 = -388.662993864 -388.674011966 -388.674011966 Force two-norm initial, final = 0.642514 2.13082e-08 Force max component initial, final = 0.521784 9.92327e-09 Final line search alpha, max atom move = 1 9.92327e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59443 | 0.59443 | 0.59443 | 0.0 | 65.21 Neigh | 0.19454 | 0.19454 | 0.19454 | 0.0 | 21.34 Comm | 0.051545 | 0.051545 | 0.051545 | 0.0 | 5.65 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.07001 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 454 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940682 -388.73315 -388.73315 -278.4179 -117.38174 -146.25914 -571.61282 -388.73315 0 940700 -388.73965 -388.73965 160.13918 222.47321 205.06651 52.877815 -388.73965 0 940800 -388.74376 -388.74376 -37.422239 -95.432421 -46.044116 29.209821 -388.74376 0 940900 -388.74381 -388.74381 -1.3054409 -1.1313901 -0.8890404 -1.8958921 -388.74381 0 941000 -388.74382 -388.74382 0.25308824 0.27702472 0.21883744 0.26340254 -388.74382 0 941100 -388.74382 -388.74382 -0.03793887 -0.042644392 -0.032452318 -0.038719899 -388.74382 0 941200 -388.74382 -388.74382 -7.3430203e-05 -0.00071694595 0.00036255507 0.00013410027 -388.74382 0 941300 -388.74382 -388.74382 -7.4434522e-06 -1.6166493e-05 6.4280097e-07 -6.8066647e-06 -388.74382 0 941400 -388.74382 -388.74382 5.8105893e-08 5.474115e-08 5.6724091e-08 6.2852439e-08 -388.74382 0 941456 -388.74382 -388.74382 -2.6162569e-09 -3.6440554e-09 -2.3918373e-09 -1.812878e-09 -388.74382 0 Loop time of 0.700902 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.733150512 -388.743819466 -388.743819466 Force two-norm initial, final = 0.756898 6.67373e-12 Force max component initial, final = 0.690884 4.39873e-12 Final line search alpha, max atom move = 1 4.39873e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52776 | 0.52776 | 0.52776 | 0.0 | 75.30 Neigh | 0.082805 | 0.082805 | 0.082805 | 0.0 | 11.81 Comm | 0.026164 | 0.026164 | 0.026164 | 0.0 | 3.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.12 Other | | 0.0632 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 182 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 : 941456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941456 -388.8256 -388.8256 -289.20024 -83.504574 -139.32265 -644.7735 -388.8256 0 941500 -388.83355 -388.83355 -10.851859 -36.266132 15.112168 -11.401612 -388.83355 0 941600 -388.8345 -388.8345 0.12082527 -0.26721211 0.0012928117 0.6283951 -388.8345 0 941700 -388.83451 -388.83451 0.42677133 0.45675666 0.40896653 0.4145908 -388.83451 0 941800 -388.83451 -388.83451 -0.0070835196 -0.006081792 0.001753564 -0.016922331 -388.83451 0 941900 -388.83451 -388.83451 0.00062383451 -0.0044039298 0.0016071651 0.0046682682 -388.83451 0 942000 -388.83451 -388.83451 -2.6711186e-07 -1.4522002e-05 4.2239142e-06 9.496752e-06 -388.83451 0 942018 -388.83451 -388.83451 -3.6937449e-07 -2.9626287e-07 -6.6353109e-07 -1.483295e-07 -388.83451 0 Loop time of 0.536946 on 1 procs for 562 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 = -388.825597365 -388.834505645 -388.834505645 Force two-norm initial, final = 0.835058 2.17343e-09 Force max component initial, final = 0.778456 8.00431e-10 Final line search alpha, max atom move = 1 8.00431e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41677 | 0.41677 | 0.41677 | 0.0 | 77.62 Neigh | 0.054551 | 0.054551 | 0.054551 | 0.0 | 10.16 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 3.44 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.04645 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 124 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 : 942018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942018 -388.93228 -388.93228 -320.112 -95.18663 -154.03258 -711.11678 -388.93228 0 942100 -388.94128 -388.94128 8.4222623 20.014255 -3.6729317 8.9254638 -388.94128 0 942200 -388.94132 -388.94132 1.8936474 1.5138142 2.8330211 1.334107 -388.94132 0 942300 -388.94132 -388.94132 2.859599 2.7766284 2.9413779 2.8607905 -388.94132 0 942400 -388.94132 -388.94132 -0.021375197 -0.049578184 -0.10755 0.093002596 -388.94132 0 942500 -388.94132 -388.94132 -0.00026741554 0.0029163567 -0.00024522056 -0.0034733828 -388.94132 0 942600 -388.94132 -388.94132 -0.0016349207 -0.0018666119 -0.0013337892 -0.0017043611 -388.94132 0 942700 -388.94132 -388.94132 1.4138268e-06 -1.9535624e-06 1.5598289e-06 4.6352137e-06 -388.94132 0 942800 -388.94132 -388.94132 -2.7100579e-08 -2.5595526e-08 -2.6645327e-08 -2.9060882e-08 -388.94132 0 942900 -388.94132 -388.94132 -4.8750239e-09 -1.4398187e-08 -2.2159195e-09 1.9890349e-09 -388.94132 0 942946 -388.94132 -388.94132 -1.1348861e-09 -3.0540307e-09 -3.5973097e-10 9.1035065e-12 -388.94132 0 Loop time of 0.797874 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932280062 -388.941318682 -388.941318682 Force two-norm initial, final = 0.922024 4.65602e-12 Force max component initial, final = 0.857845 3.68057e-12 Final line search alpha, max atom move = 1 3.68057e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64965 | 0.64965 | 0.64965 | 0.0 | 81.42 Neigh | 0.038812 | 0.038812 | 0.038812 | 0.0 | 4.86 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 3.42 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.12 Other | | 0.0809 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 90 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 : 942946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942946 -389.05101 -389.05101 -320.66807 -73.662763 -144.35831 -743.98312 -389.05101 0 943000 -389.05987 -389.05987 -6.2938356 -5.5737504 -8.0708816 -5.2368747 -389.05987 0 943100 -389.0601 -389.0601 3.5480913 5.9307822 1.6094823 3.1040095 -389.0601 0 943200 -389.0601 -389.0601 0.48162994 3.0733508 -1.3342132 -0.29424785 -389.0601 0 943300 -389.0601 -389.0601 -0.34037541 -0.33458018 -0.29357236 -0.3929737 -389.0601 0 943400 -389.0601 -389.0601 0.016525761 0.093682311 -0.05168579 0.0075807619 -389.0601 0 943500 -389.0601 -389.0601 0.0052238272 0.011904789 0.028402563 -0.024635871 -389.0601 0 943600 -389.0601 -389.0601 0.007373769 -0.0010880036 -0.00085689435 0.024066205 -389.0601 0 943700 -389.0601 -389.0601 -0.00012350265 0.00046811409 0.00047150283 -0.0013101249 -389.0601 0 943800 -389.0601 -389.0601 1.4709476e-07 1.6610552e-07 1.4713883e-07 1.2803995e-07 -389.0601 0 943900 -389.0601 -389.0601 -1.4877243e-09 -3.0231766e-10 -5.8074362e-09 1.6465809e-09 -389.0601 0 944000 -389.0601 -389.0601 -5.3616622e-10 1.8384757e-09 -1.8866562e-09 -1.5603181e-09 -389.0601 0 944024 -389.0601 -389.0601 3.7744121e-10 2.7412932e-10 4.9217714e-10 3.6601717e-10 -389.0601 0 Loop time of 0.898399 on 1 procs for 1078 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 = -389.051008858 -389.060104716 -389.060104716 Force two-norm initial, final = 0.959733 1.0412e-12 Force max component initial, final = 0.896838 5.92974e-13 Final line search alpha, max atom move = 1 5.92974e-13 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73382 | 0.73382 | 0.73382 | 0.0 | 81.68 Neigh | 0.047368 | 0.047368 | 0.047368 | 0.0 | 5.27 Comm | 0.029168 | 0.029168 | 0.029168 | 0.0 | 3.25 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.13 Other | | 0.08669 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 944024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944024 -389.17568 -389.17568 -283.99079 -37.155991 -102.1837 -712.63269 -389.17568 0 944100 -389.18401 -389.18401 -8.0010616 -17.298712 -10.766022 4.0615486 -389.18401 0 944200 -389.18411 -389.18411 -3.471089 -2.9789836 -4.1463698 -3.2879137 -389.18411 0 944300 -389.18411 -389.18411 -0.16331139 1.1944516 -1.9787759 0.29439006 -389.18411 0 944400 -389.18412 -389.18412 -0.062352237 -0.11806071 0.092818479 -0.16181448 -389.18412 0 944500 -389.18412 -389.18412 -0.11952248 -0.13352181 -0.11082108 -0.11422454 -389.18412 0 944600 -389.18412 -389.18412 -0.0075878719 -0.013026805 0.00041704146 -0.010153852 -389.18412 0 944700 -389.18412 -389.18412 -0.002550956 0.005175467 -0.0045858489 -0.0082424861 -389.18412 0 944800 -389.18412 -389.18412 -2.0771859e-05 9.9379588e-05 -0.0001217828 -3.9912363e-05 -389.18412 0 944841 -389.18412 -389.18412 -1.5812985e-09 1.4993535e-07 -1.6538716e-07 1.0707916e-08 -389.18412 0 Loop time of 0.725765 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 = -389.175680982 -389.184116091 -389.184116091 Force two-norm initial, final = 0.915814 1.52552e-09 Force max component initial, final = 0.85852 4.32958e-10 Final line search alpha, max atom move = 1 4.32958e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56742 | 0.56742 | 0.56742 | 0.0 | 78.18 Neigh | 0.06507 | 0.06507 | 0.06507 | 0.0 | 8.97 Comm | 0.024829 | 0.024829 | 0.024829 | 0.0 | 3.42 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.12 Other | | 0.06739 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 152 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944841 -389.29768 -389.29768 -239.10808 -50.147592 -43.035206 -624.14143 -389.29768 0 944900 -389.30451 -389.30451 -23.294439 -24.43619 -21.859325 -23.587801 -389.30451 0 945000 -389.30459 -389.30459 4.4505589 2.4343215 2.7433293 8.1740258 -389.30459 0 945100 -389.30459 -389.30459 -3.3591348 -3.5717291 -3.4604586 -3.0452166 -389.30459 0 945200 -389.30459 -389.30459 1.9572589 3.2661971 2.0637764 0.54180302 -389.30459 0 945300 -389.30459 -389.30459 0.15580143 0.17449069 0.1583738 0.13453979 -389.30459 0 945400 -389.30459 -389.30459 0.009762482 0.0060825938 -0.0013216924 0.024526545 -389.30459 0 945500 -389.30459 -389.30459 -0.013312772 -0.021961275 -0.046656967 0.028679926 -389.30459 0 945553 -389.30459 -389.30459 0.0026582331 0.0013337867 0.002850276 0.0037906365 -389.30459 0 Loop time of 0.686054 on 1 procs for 712 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 = -389.297678608 -389.304592894 -389.304592894 Force two-norm initial, final = 0.806444 6.7906e-06 Force max component initial, final = 0.75157 4.56574e-06 Final line search alpha, max atom move = 1 4.56574e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50551 | 0.50551 | 0.50551 | 0.0 | 73.68 Neigh | 0.094106 | 0.094106 | 0.094106 | 0.0 | 13.72 Comm | 0.025189 | 0.025189 | 0.025189 | 0.0 | 3.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.12 Other | | 0.0603 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 216 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 : 945553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945553 -389.40757 -389.40757 -203.17644 -101.45537 10.939033 -519.01297 -389.40757 0 945600 -389.4126 -389.4126 -48.728105 -31.912519 -78.704172 -35.567624 -389.4126 0 945700 -389.41266 -389.41266 0.73851184 0.89569215 0.68129954 0.63854385 -389.41266 0 945800 -389.41266 -389.41266 -0.3223563 -0.47853506 -0.20005194 -0.2884819 -389.41266 0 945900 -389.41266 -389.41266 0.063631553 0.033328523 -0.060515358 0.21808149 -389.41266 0 946000 -389.41266 -389.41266 -0.0013083537 0.0021605099 -0.019487293 0.013401722 -389.41266 0 946100 -389.41266 -389.41266 4.6773561e-05 0.00033341683 6.6764654e-05 -0.0002598608 -389.41266 0 946200 -389.41266 -389.41266 -1.9082627e-06 -3.6977021e-06 -7.925815e-06 5.8987291e-06 -389.41266 0 946300 -389.41266 -389.41266 -8.3810056e-07 -4.4971764e-06 -2.6190932e-06 4.6019679e-06 -389.41266 0 946394 -389.41266 -389.41266 1.0556656e-08 1.9769408e-08 -1.7153527e-08 2.9054086e-08 -389.41266 0 Loop time of 0.774051 on 1 procs for 841 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 = -389.407571046 -389.412663243 -389.412663243 Force two-norm initial, final = 0.684375 5.06018e-11 Force max component initial, final = 0.624778 3.49827e-11 Final line search alpha, max atom move = 1 3.49827e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65228 | 0.65228 | 0.65228 | 0.0 | 84.27 Neigh | 0.025904 | 0.025904 | 0.025904 | 0.0 | 3.35 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 2.96 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.12 Other | | 0.07184 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946394 -389.49749 -389.49749 -177.63875 -161.42227 33.570039 -405.06402 -389.49749 0 946400 -389.50022 -389.50022 23.60517 60.068243 -11.963733 22.711 -389.50022 0 946500 -389.50092 -389.50092 -4.3835215 -7.72577 -2.166703 -3.2580914 -389.50092 0 946600 -389.50092 -389.50092 -0.15930815 -0.088547756 -0.056255248 -0.33312143 -389.50092 0 946700 -389.50092 -389.50092 -0.0019790672 0.0023359307 -0.0027885238 -0.0054846087 -389.50092 0 946720 -389.50092 -389.50092 -0.00080050613 -0.00097230095 5.3530961e-05 -0.0014827484 -389.50092 0 Loop time of 0.267194 on 1 procs for 326 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 = -389.497494456 -389.500918 -389.500918 Force two-norm initial, final = 0.565828 2.2177e-06 Force max component initial, final = 0.487494 1.78475e-06 Final line search alpha, max atom move = 1 1.78475e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21765 | 0.21765 | 0.21765 | 0.0 | 81.46 Neigh | 0.014887 | 0.014887 | 0.014887 | 0.0 | 5.57 Comm | 0.0091588 | 0.0091588 | 0.0091588 | 0.0 | 3.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.12 Other | | 0.02509 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 946720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946720 -389.56311 -389.56311 -135.95506 -170.83751 42.720257 -279.74793 -389.56311 0 946800 -389.56493 -389.56493 0.56228472 6.7546665 3.2096899 -8.2775022 -389.56493 0 946900 -389.56495 -389.56495 -0.27061483 -1.0114635 -2.188087 2.387706 -389.56495 0 947000 -389.56495 -389.56495 0.093394549 0.36383549 0.22811705 -0.3117689 -389.56495 0 947100 -389.56495 -389.56495 1.1633041 1.0948135 1.2235863 1.1715125 -389.56495 0 947200 -389.56495 -389.56495 -0.015925159 -0.016308626 -0.014863997 -0.016602853 -389.56495 0 947300 -389.56495 -389.56495 0.0011446195 0.0011354272 0.0012669799 0.0010314514 -389.56495 0 947400 -389.56495 -389.56495 -4.4798101e-05 -3.7850154e-05 -4.2059562e-05 -5.4484587e-05 -389.56495 0 947500 -389.56495 -389.56495 -7.9690242e-08 -8.0278622e-08 -8.1920083e-08 -7.687202e-08 -389.56495 0 947581 -389.56495 -389.56495 1.9360282e-08 6.6794663e-08 8.5390505e-09 -1.7252869e-08 -389.56495 0 Loop time of 0.778124 on 1 procs for 861 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 = -389.563110053 -389.564946333 -389.564946333 Force two-norm initial, final = 0.424934 8.41525e-11 Force max component initial, final = 0.336609 8.03663e-11 Final line search alpha, max atom move = 1 8.03663e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61956 | 0.61956 | 0.61956 | 0.0 | 79.62 Neigh | 0.057835 | 0.057835 | 0.057835 | 0.0 | 7.43 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 3.34 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.12 Other | | 0.07364 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 128 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 : 947581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947581 -389.6031 -389.6031 -67.786069 -121.4628 47.671569 -129.56697 -389.6031 0 947600 -389.60358 -389.60358 -16.687073 -20.283 -19.670028 -10.10819 -389.60358 0 947700 -389.6036 -389.6036 0.084633999 0.95544678 2.6002539 -3.3017987 -389.6036 0 947800 -389.60361 -389.60361 0.44670504 0.44188227 -0.95447897 1.8527118 -389.60361 0 947900 -389.60361 -389.60361 -0.0022688328 0.16235742 0.33451071 -0.50367463 -389.60361 0 948000 -389.60361 -389.60361 -0.0052216837 -0.019835145 -0.006318439 0.010488533 -389.60361 0 948051 -389.60361 -389.60361 0.0012989664 0.003996258 -0.0046287339 0.0045293751 -389.60361 0 Loop time of 0.414345 on 1 procs for 470 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 = -389.603101041 -389.603606461 -389.603606461 Force two-norm initial, final = 0.234347 9.25827e-06 Force max component initial, final = 0.155877 5.5673e-06 Final line search alpha, max atom move = 1 5.5673e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32671 | 0.32671 | 0.32671 | 0.0 | 78.85 Neigh | 0.033112 | 0.033112 | 0.033112 | 0.0 | 7.99 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.37 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.12 Other | | 0.03995 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 82 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 : 948051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948051 -389.61831 -389.61831 -14.079249 -66.12177 46.048636 -22.164611 -389.61831 0 948100 -389.61834 -389.61834 0.2724955 0.26648316 0.27802026 0.27298308 -389.61834 0 948200 -389.61834 -389.61834 0.0026237443 0.0036593229 0.0010480191 0.0031638907 -389.61834 0 948300 -389.61834 -389.61834 6.1826482e-05 5.6029181e-05 0.0001055647 2.3885566e-05 -389.61834 0 948400 -389.61834 -389.61834 7.1817136e-08 1.4747536e-07 4.1817456e-08 2.6158586e-08 -389.61834 0 948500 -389.61834 -389.61834 -3.0625287e-10 -4.928179e-10 -5.2218499e-09 4.7959092e-09 -389.61834 0 948600 -389.61834 -389.61834 -3.3292393e-09 -1.8511593e-09 -4.277232e-09 -3.8593265e-09 -389.61834 0 948700 -389.61834 -389.61834 -4.2329858e-12 1.5940609e-10 3.4533997e-10 -5.1744502e-10 -389.61834 0 948703 -389.61834 -389.61834 -1.2130538e-09 -6.3797768e-10 -1.385622e-09 -1.6155616e-09 -389.61834 0 Loop time of 0.508872 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.618305692 -389.618344237 -389.618344237 Force two-norm initial, final = 0.102767 2.78384e-12 Force max component initial, final = 0.0795414 1.94345e-12 Final line search alpha, max atom move = 1 1.94345e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43705 | 0.43705 | 0.43705 | 0.0 | 85.89 Neigh | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.19 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 3.21 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.14 Other | | 0.05365 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 948703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948703 -389.61103 -389.61103 14.780713 -24.9561 45.69624 23.602 -389.61103 0 948800 -389.61105 -389.61105 -0.069047899 0.36247978 -0.40737495 -0.16224853 -389.61105 0 948900 -389.61105 -389.61105 0.015935243 0.014313817 0.02689582 0.006596093 -389.61105 0 949000 -389.61105 -389.61105 -0.0080708049 -0.0086737521 -0.0080730283 -0.0074656344 -389.61105 0 949100 -389.61105 -389.61105 -0.00025753992 -0.00010825857 -0.0004024523 -0.00026190889 -389.61105 0 949192 -389.61105 -389.61105 6.8948241e-10 -2.2754345e-09 2.8550498e-09 1.488832e-09 -389.61105 0 Loop time of 0.52317 on 1 procs for 489 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.611034855 -389.611051563 -389.611051563 Force two-norm initial, final = 0.0700029 3.0837e-11 Force max component initial, final = 0.0549694 6.41265e-12 Final line search alpha, max atom move = 0.5 3.20632e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45693 | 0.45693 | 0.45693 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024506 | 0.024506 | 0.024506 | 0.0 | 4.68 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.11 Other | | 0.0411 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 949192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949192 -389.58517 -389.58517 16.633609 -48.138399 64.07391 33.965316 -389.58517 0 949200 -389.58526 -389.58526 -9.3547926 -2.8697424 -9.985407 -15.209228 -389.58526 0 949300 -389.58527 -389.58527 0.32448543 0.43373534 0.25247276 0.2872482 -389.58527 0 949400 -389.58527 -389.58527 0.034416006 0.028824786 0.041582297 0.032840934 -389.58527 0 949500 -389.58527 -389.58527 0.076163504 0.06292708 0.096336009 0.069227424 -389.58527 0 949593 -389.58527 -389.58527 -0.012290471 -0.020607458 -0.0083343236 -0.0079296298 -389.58527 0 Loop time of 0.320836 on 1 procs for 401 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 = -389.585165982 -389.585269011 -389.585269011 Force two-norm initial, final = 0.111471 2.91533e-05 Force max component initial, final = 0.077078 2.47926e-05 Final line search alpha, max atom move = 1 2.47926e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27365 | 0.27365 | 0.27365 | 0.0 | 85.29 Neigh | 0.0040071 | 0.0040071 | 0.0040071 | 0.0 | 1.25 Comm | 0.010212 | 0.010212 | 0.010212 | 0.0 | 3.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.13 Other | | 0.03246 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949593 -389.54758 -389.54758 5.805623 -86.725627 85.75379 18.388706 -389.54758 0 949600 -389.54776 -389.54776 -28.894558 -57.491769 -7.121376 -22.070528 -389.54776 0 949700 -389.54777 -389.54777 -0.0014603275 -0.049028536 0.038178743 0.0064688101 -389.54777 0 949800 -389.54777 -389.54777 0.00080677543 -0.00093298175 -0.008463886 0.011817194 -389.54777 0 949900 -389.54777 -389.54777 3.9948863e-05 0.00074780993 -0.00035399199 -0.00027397135 -389.54777 0 950000 -389.54777 -389.54777 -2.1596423e-06 -5.3640776e-06 8.4992192e-07 -1.9647713e-06 -389.54777 0 950100 -389.54777 -389.54777 4.3671718e-09 2.81488e-09 2.8922339e-09 7.3944016e-09 -389.54777 0 950134 -389.54777 -389.54777 -1.1592026e-08 -1.1020312e-08 -1.12579e-08 -1.2497868e-08 -389.54777 0 Loop time of 0.456752 on 1 procs for 541 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 = -389.547576981 -389.547771224 -389.547771224 Force two-norm initial, final = 0.158154 2.66408e-11 Force max component initial, final = 0.104329 1.50346e-11 Final line search alpha, max atom move = 1 1.50346e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39359 | 0.39359 | 0.39359 | 0.0 | 86.17 Neigh | 0.0025229 | 0.0025229 | 0.0025229 | 0.0 | 0.55 Comm | 0.013832 | 0.013832 | 0.013832 | 0.0 | 3.03 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.13 Other | | 0.0461 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950134 -389.50522 -389.50522 28.926376 -44.753882 103.02582 28.507192 -389.50522 0 950200 -389.50548 -389.50548 0.12152659 0.082892979 0.034555872 0.24713091 -389.50548 0 950300 -389.50548 -389.50548 0.13945551 0.26503274 0.24930472 -0.09597092 -389.50548 0 950400 -389.50548 -389.50548 0.015323106 -0.030984423 0.096118566 -0.019164825 -389.50548 0 950500 -389.50548 -389.50548 -3.5000039e-05 -0.0035515157 -0.007947407 0.011393923 -389.50548 0 950600 -389.50548 -389.50548 -2.8795619e-07 2.2243101e-06 -2.1599471e-06 -9.2823161e-07 -389.50548 0 950700 -389.50548 -389.50548 -4.1924942e-08 -4.8321656e-08 -2.9767645e-08 -4.7685525e-08 -389.50548 0 950768 -389.50548 -389.50548 -1.1920218e-10 -1.06171e-09 9.7183849e-10 -2.67735e-10 -389.50548 0 Loop time of 0.656323 on 1 procs for 634 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.505216145 -389.50548435 -389.50548435 Force two-norm initial, final = 0.15389 3.10516e-12 Force max component initial, final = 0.123939 1.27737e-12 Final line search alpha, max atom move = 1 1.27737e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55863 | 0.55863 | 0.55863 | 0.0 | 85.12 Neigh | 0.0032482 | 0.0032482 | 0.0032482 | 0.0 | 0.49 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 2.72 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.07585 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 950768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950768 -389.46267 -389.46267 113.81391 105.34458 110.24644 125.8507 -389.46267 0 950800 -389.4631 -389.4631 -1.1978583 -1.2633305 -1.0267643 -1.3034802 -389.4631 0 950900 -389.46312 -389.46312 0.087394656 -0.3073931 0.39503876 0.1745383 -389.46312 0 951000 -389.46312 -389.46312 -0.041603392 -0.13136593 0.14599499 -0.13943923 -389.46312 0 951100 -389.46312 -389.46312 -0.0061552416 0.020124952 -0.03943502 0.00084434364 -389.46312 0 951200 -389.46312 -389.46312 -4.6854519e-06 0.00026018952 -6.1044138e-05 -0.00021320174 -389.46312 0 951300 -389.46312 -389.46312 2.5631549e-08 4.2080033e-08 4.3010501e-10 3.4384508e-08 -389.46312 0 951380 -389.46312 -389.46312 1.0116803e-09 7.7981241e-10 1.6828697e-09 5.7235864e-10 -389.46312 0 Loop time of 0.472583 on 1 procs for 612 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 = -389.462672917 -389.463117499 -389.463117499 Force two-norm initial, final = 0.249454 3.3599e-12 Force max component initial, final = 0.151402 2.02484e-12 Final line search alpha, max atom move = 1 2.02484e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39738 | 0.39738 | 0.39738 | 0.0 | 84.09 Neigh | 0.014963 | 0.014963 | 0.014963 | 0.0 | 3.17 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.04452 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 951380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951380 -389.42333 -389.42333 251.66829 321.25873 110.06108 323.68507 -389.42333 0 951400 -389.42433 -389.42433 2.4059988 12.949227 -1.8565336 -3.8746967 -389.42433 0 951500 -389.42447 -389.42447 -0.40223277 -0.86649149 -1.5008821 1.1606753 -389.42447 0 951600 -389.42448 -389.42448 -0.92318399 -0.65888635 -0.88590152 -1.2247641 -389.42448 0 951700 -389.42448 -389.42448 -0.0023459186 0.0050432503 0.019721114 -0.03180212 -389.42448 0 951800 -389.42448 -389.42448 -0.0013856618 -0.0014904802 -0.0012989725 -0.0013675325 -389.42448 0 951876 -389.42448 -389.42448 -1.1496156e-06 4.7961403e-07 -1.5169771e-06 -2.4114837e-06 -389.42448 0 Loop time of 0.405797 on 1 procs for 496 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 = -389.423327128 -389.424476615 -389.424476615 Force two-norm initial, final = 0.572859 3.51591e-09 Force max component initial, final = 0.389461 2.90183e-09 Final line search alpha, max atom move = 1 2.90183e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33235 | 0.33235 | 0.33235 | 0.0 | 81.90 Neigh | 0.022108 | 0.022108 | 0.022108 | 0.0 | 5.45 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 3.21 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.11 Other | | 0.03772 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951876 -389.38955 -389.38955 293.38622 347.18693 85.076212 447.89552 -389.38955 0 951900 -389.39092 -389.39092 5.3532215 6.0479708 1.9129446 8.0987492 -389.39092 0 952000 -389.3911 -389.3911 0.20596492 -0.13384689 0.14472524 0.60701642 -389.3911 0 952100 -389.3911 -389.3911 -0.51164665 -1.4392121 -0.71276394 0.61703608 -389.3911 0 952200 -389.3911 -389.3911 0.27843891 0.24340443 0.055208523 0.53670377 -389.3911 0 952300 -389.3911 -389.3911 -0.0077182164 0.013310639 -0.010092585 -0.026372703 -389.3911 0 952400 -389.3911 -389.3911 0.00017399322 0.0011144705 -0.0018691099 0.001276619 -389.3911 0 952500 -389.3911 -389.3911 -2.3003806e-06 -5.6001803e-06 2.2730705e-06 -3.574032e-06 -389.3911 0 952600 -389.3911 -389.3911 -2.3495326e-07 -8.950816e-07 2.7222941e-07 -8.2007586e-08 -389.3911 0 952652 -389.3911 -389.3911 -2.7063822e-08 4.9354715e-10 -4.4641907e-08 -3.7043106e-08 -389.3911 0 Loop time of 0.640548 on 1 procs for 776 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 = -389.389554194 -389.391102038 -389.391102038 Force two-norm initial, final = 0.696 7.03002e-11 Force max component initial, final = 0.539085 5.37664e-11 Final line search alpha, max atom move = 1 5.37664e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5202 | 0.5202 | 0.5202 | 0.0 | 81.21 Neigh | 0.039191 | 0.039191 | 0.039191 | 0.0 | 6.12 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 3.22 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.12 Other | | 0.0596 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 98 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 : 952652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952652 -389.36338 -389.36338 265.3771 252.26061 51.052129 492.81854 -389.36338 0 952700 -389.36478 -389.36478 -14.324867 4.6291067 7.5288316 -55.132539 -389.36478 0 952800 -389.3649 -389.3649 6.2832664 5.6242229 3.8937204 9.3318559 -389.3649 0 952900 -389.36491 -389.36491 -0.14056265 1.6537411 1.247605 -3.3230341 -389.36491 0 953000 -389.36491 -389.36491 -0.62968125 -1.0858404 -0.95967215 0.15646883 -389.36491 0 953100 -389.36492 -389.36492 0.0052672511 0.029094704 -0.022690298 0.0093973476 -389.36492 0 953200 -389.36492 -389.36492 0.00064971525 0.0026586807 -0.00051649302 -0.00019304192 -389.36492 0 953300 -389.36492 -389.36492 4.0042572e-05 -2.9402897e-05 9.8474717e-05 5.1055896e-05 -389.36492 0 953400 -389.36492 -389.36492 -1.9249479e-07 -2.5872299e-07 -6.705812e-06 6.3870506e-06 -389.36492 0 953500 -389.36492 -389.36492 5.9045694e-10 1.0237648e-09 -7.395551e-10 1.4871611e-09 -389.36492 0 953600 -389.36492 -389.36492 -3.964308e-09 -7.5447807e-09 -2.564715e-09 -1.7834285e-09 -389.36492 0 953690 -389.36492 -389.36492 2.6468114e-10 7.0615754e-10 5.02886e-11 3.7597271e-11 -389.36492 0 Loop time of 0.913177 on 1 procs for 1038 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 = -389.363378818 -389.364915015 -389.364915015 Force two-norm initial, final = 0.673949 1.39022e-12 Force max component initial, final = 0.59338 8.50415e-13 Final line search alpha, max atom move = 1 8.50415e-13 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68421 | 0.68421 | 0.68421 | 0.0 | 74.93 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 12.66 Comm | 0.031653 | 0.031653 | 0.031653 | 0.0 | 3.47 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.11 Other | | 0.08046 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 279 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 : 953690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953690 -389.34505 -389.34505 185.88973 95.073624 16.014046 446.58151 -389.34505 0 953700 -389.34577 -389.34577 -17.516708 -21.705431 -26.420101 -4.4245935 -389.34577 0 953800 -389.34612 -389.34612 5.4357202 -4.4176432 5.1472275 15.577576 -389.34612 0 953900 -389.34614 -389.34614 -0.94488821 0.2504864 -3.5807603 0.49560925 -389.34614 0 954000 -389.34614 -389.34614 0.13147156 -0.37538762 0.11444902 0.65535329 -389.34614 0 954100 -389.34614 -389.34614 0.17266727 0.15132414 0.19686226 0.1698154 -389.34614 0 954200 -389.34614 -389.34614 0.0021564181 0.0018545974 0.0043026772 0.00031197969 -389.34614 0 954286 -389.34614 -389.34614 0.002374309 0.011236655 -0.0024670081 -0.0016467201 -389.34614 0 Loop time of 0.470288 on 1 procs for 596 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 = -389.3450534 -389.346142273 -389.346142273 Force two-norm initial, final = 0.552945 1.93861e-05 Force max component initial, final = 0.537896 1.35381e-05 Final line search alpha, max atom move = 1 1.35381e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37069 | 0.37069 | 0.37069 | 0.0 | 78.82 Neigh | 0.041021 | 0.041021 | 0.041021 | 0.0 | 8.72 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.55 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04119 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 954286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954286 -389.33266 -389.33266 93.583978 -76.459433 -20.945689 378.15706 -389.33266 0 954300 -389.33314 -389.33314 6.3195235 -5.5502122 -5.6432807 30.152063 -389.33314 0 954400 -389.33342 -389.33342 5.1602732 16.389863 5.3776429 -6.2866862 -389.33342 0 954500 -389.33343 -389.33343 1.0584669 -0.11560807 0.032778121 3.2582307 -389.33343 0 954600 -389.33343 -389.33343 1.6966187 2.2180068 2.410965 0.46088424 -389.33343 0 954700 -389.33343 -389.33343 0.028117126 0.032839142 0.023588776 0.02792346 -389.33343 0 954800 -389.33343 -389.33343 -7.4579301e-05 -0.00029511645 -9.8183286e-05 0.00016956183 -389.33343 0 954900 -389.33343 -389.33343 -6.585798e-08 2.8466086e-06 2.222361e-06 -5.2665436e-06 -389.33343 0 954971 -389.33343 -389.33343 2.9177341e-10 -1.1173922e-09 6.9132904e-10 1.3013834e-09 -389.33343 0 Loop time of 0.61164 on 1 procs for 685 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 = -389.332659211 -389.333432932 -389.333432932 Force two-norm initial, final = 0.467465 1.97907e-11 Force max component initial, final = 0.455594 3.78838e-12 Final line search alpha, max atom move = 1 3.78838e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49335 | 0.49335 | 0.49335 | 0.0 | 80.66 Neigh | 0.033765 | 0.033765 | 0.033765 | 0.0 | 5.52 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 3.41 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.13 Other | | 0.06275 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 954971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954971 -389.32482 -389.32482 8.494952 -217.00567 -54.365284 296.85581 -389.32482 0 955000 -389.32519 -389.32519 -15.802635 -15.3702 -21.036695 -11.001011 -389.32519 0 955100 -389.32537 -389.32537 -0.35556016 -0.4680526 1.0839365 -1.6825644 -389.32537 0 955200 -389.32538 -389.32538 1.2476047 2.2498083 0.96315435 0.52985161 -389.32538 0 955300 -389.32538 -389.32538 0.61097331 0.74678418 0.87490664 0.21122911 -389.32538 0 955400 -389.32538 -389.32538 -0.00022657621 -0.0071662717 0.00062347254 0.0058630706 -389.32538 0 955500 -389.32538 -389.32538 -1.5469578e-05 4.9430515e-05 -1.5026916e-06 -9.4336556e-05 -389.32538 0 955508 -389.32538 -389.32538 -8.765567e-05 -0.00040002728 7.2138717e-05 6.492155e-05 -389.32538 0 Loop time of 0.433896 on 1 procs for 537 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 = -389.324815514 -389.325375512 -389.325375512 Force two-norm initial, final = 0.449838 5.5297e-07 Force max component initial, final = 0.357694 4.82203e-07 Final line search alpha, max atom move = 1 4.82203e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3539 | 0.3539 | 0.3539 | 0.0 | 81.56 Neigh | 0.023245 | 0.023245 | 0.023245 | 0.0 | 5.36 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 3.45 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.04116 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 955508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955508 -389.32244 -389.32244 -25.599707 -213.8589 -65.830616 202.89039 -389.32244 0 955600 -389.32277 -389.32277 0.47287692 0.38223034 0.078873002 0.95752742 -389.32277 0 955700 -389.32277 -389.32277 -0.0096060676 -0.024823311 -0.012864988 0.0088700958 -389.32277 0 955762 -389.32277 -389.32277 -0.016201677 -0.033329184 -0.01676712 0.0014912717 -389.32277 0 Loop time of 0.207215 on 1 procs for 254 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 = -389.322436705 -389.322771428 -389.322771428 Force two-norm initial, final = 0.36652 5.65186e-05 Force max component initial, final = 0.257698 4.01741e-05 Final line search alpha, max atom move = 1 4.01741e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16747 | 0.16747 | 0.16747 | 0.0 | 80.82 Neigh | 0.012781 | 0.012781 | 0.012781 | 0.0 | 6.17 Comm | 0.0071175 | 0.0071175 | 0.0071175 | 0.0 | 3.43 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.04 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.12 Other | | 0.01953 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 955762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955762 -389.32696 -389.32696 -59.138308 -166.67821 -65.111691 54.374974 -389.32696 0 955800 -389.32724 -389.32724 1.3959497 -0.38786147 3.360615 1.2150954 -389.32724 0 955900 -389.32724 -389.32724 0.020379733 0.016961155 0.017727746 0.026450299 -389.32724 0 956000 -389.32724 -389.32724 0.010181534 0.048459102 -0.020405226 0.0024907264 -389.32724 0 956012 -389.32724 -389.32724 0.0037700564 -0.0052645572 0.01529029 0.0012844365 -389.32724 0 Loop time of 0.19801 on 1 procs for 250 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 = -389.326962852 -389.327242828 -389.327242828 Force two-norm initial, final = 0.233211 2.18453e-05 Force max component initial, final = 0.200844 1.84228e-05 Final line search alpha, max atom move = 1 1.84228e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1648 | 0.1648 | 0.1648 | 0.0 | 83.23 Neigh | 0.0070472 | 0.0070472 | 0.0070472 | 0.0 | 3.56 Comm | 0.0066984 | 0.0066984 | 0.0066984 | 0.0 | 3.38 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.12 Other | | 0.01916 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 956012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956012 -389.33828 -389.33828 -72.037558 -115.90716 -62.172951 -38.032567 -389.33828 0 956100 -389.33862 -389.33862 0.61694887 1.4556845 0.76570138 -0.37053931 -389.33862 0 956200 -389.33863 -389.33863 1.2389142 -0.54057498 1.9673524 2.2899652 -389.33863 0 956300 -389.33863 -389.33863 0.072913616 -0.14436102 0.34780158 0.015300282 -389.33863 0 956400 -389.33863 -389.33863 -0.033243174 -0.030510823 -0.022994486 -0.046224214 -389.33863 0 956500 -389.33863 -389.33863 -0.0025458422 -0.0027121666 -0.002467191 -0.002458169 -389.33863 0 956600 -389.33863 -389.33863 1.617863e-06 -1.194325e-05 -2.3144575e-05 3.9941414e-05 -389.33863 0 956700 -389.33863 -389.33863 7.4605913e-09 -4.5441467e-08 6.9528814e-09 6.0870359e-08 -389.33863 0 956800 -389.33863 -389.33863 1.0315695e-08 2.012821e-08 -2.0094001e-08 3.0912876e-08 -389.33863 0 956885 -389.33863 -389.33863 -9.6145064e-10 -1.308753e-09 -1.1148462e-09 -4.607527e-10 -389.33863 0 Loop time of 0.644278 on 1 procs for 873 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 = -389.338275461 -389.338625619 -389.338625619 Force two-norm initial, final = 0.176236 2.77484e-12 Force max component initial, final = 0.139652 1.57684e-12 Final line search alpha, max atom move = 1 1.57684e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54998 | 0.54998 | 0.54998 | 0.0 | 85.36 Neigh | 0.0094752 | 0.0094752 | 0.0094752 | 0.0 | 1.47 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 3.32 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.12 Other | | 0.0625 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 25 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 : 956885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956885 -389.35299 -389.35299 -89.506912 -114.25285 -60.333524 -93.934362 -389.35299 0 956900 -389.3533 -389.3533 2.1836304 -5.3503406 55.454521 -43.55329 -389.3533 0 957000 -389.35339 -389.35339 0.80714229 -1.7026723 -0.77478539 4.8988846 -389.35339 0 957100 -389.35339 -389.35339 0.18855151 -0.071445144 -0.60859641 1.2456961 -389.35339 0 957200 -389.35339 -389.35339 0.79005786 0.71939132 1.5215749 0.12920733 -389.35339 0 957300 -389.35339 -389.35339 -0.0039968635 -0.036821102 0.012529695 0.012300817 -389.35339 0 957335 -389.35339 -389.35339 -0.037728305 -0.039908236 -0.033310879 -0.0399658 -389.35339 0 Loop time of 0.383681 on 1 procs for 450 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 = -389.352992625 -389.353391173 -389.353391173 Force two-norm initial, final = 0.201217 7.92384e-05 Force max component initial, final = 0.137639 4.81443e-05 Final line search alpha, max atom move = 1 4.81443e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29143 | 0.29143 | 0.29143 | 0.0 | 75.96 Neigh | 0.04505 | 0.04505 | 0.04505 | 0.0 | 11.74 Comm | 0.013761 | 0.013761 | 0.013761 | 0.0 | 3.59 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.10 Other | | 0.03297 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 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 : 957335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957335 -389.36428 -389.36428 -66.862738 -71.086947 -47.105135 -82.396133 -389.36428 0 957400 -389.36447 -389.36447 0.26842369 0.94360871 -2.0732089 1.9348712 -389.36447 0 957500 -389.36448 -389.36448 0.28277328 0.11846729 0.51788022 0.21197233 -389.36448 0 957600 -389.36448 -389.36448 0.21700529 0.35500825 0.17906642 0.1169412 -389.36448 0 957700 -389.36448 -389.36448 0.00011176532 0.00014792781 -5.4599338e-05 0.00024196749 -389.36448 0 957800 -389.36448 -389.36448 4.7047048e-06 4.6409761e-06 -6.3328379e-05 7.2801517e-05 -389.36448 0 957855 -389.36448 -389.36448 -7.5046046e-07 -4.8985986e-07 -5.1624175e-06 3.400896e-06 -389.36448 0 Loop time of 0.407067 on 1 procs for 520 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 = -389.36427597 -389.364481515 -389.364481515 Force two-norm initial, final = 0.148292 7.55477e-09 Force max component initial, final = 0.0992435 6.217e-09 Final line search alpha, max atom move = 1 6.217e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33566 | 0.33566 | 0.33566 | 0.0 | 82.46 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 4.56 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 3.40 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.12 Other | | 0.03846 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 957855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957855 -389.36585 -389.36585 -1.6146562 27.964488 -28.105198 -4.7032581 -389.36585 0 957900 -389.36585 -389.36585 -0.41177773 -0.57692051 -0.33995356 -0.31845913 -389.36585 0 958000 -389.36585 -389.36585 -0.17153191 -0.11510479 -0.13457667 -0.26491428 -389.36585 0 958100 -389.36585 -389.36585 -0.030464726 -0.097280089 -0.00033982631 0.0062257374 -389.36585 0 958200 -389.36585 -389.36585 -0.064787808 -0.070825523 -0.058534027 -0.065003875 -389.36585 0 958300 -389.36585 -389.36585 -1.2019758e-05 -0.00013496959 -4.2990896e-05 0.00014190121 -389.36585 0 958400 -389.36585 -389.36585 -1.3785283e-07 -6.155875e-08 -2.2831835e-07 -1.236814e-07 -389.36585 0 958500 -389.36585 -389.36585 1.596855e-09 1.6965079e-08 -1.0131355e-08 -2.0431592e-09 -389.36585 0 958590 -389.36585 -389.36585 -3.3212588e-10 4.6213563e-10 -6.0549348e-10 -8.5301979e-10 -389.36585 0 Loop time of 0.559062 on 1 procs for 735 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 = -389.365850972 -389.3658532 -389.3658532 Force two-norm initial, final = 0.0481307 3.86962e-12 Force max component initial, final = 0.0338472 1.0273e-12 Final line search alpha, max atom move = 1 1.0273e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48313 | 0.48313 | 0.48313 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.08 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.13 Other | | 0.05786 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 958590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958590 -389.35404 -389.35404 63.755902 116.21357 -7.2759545 82.330087 -389.35404 0 958600 -389.35419 -389.35419 8.3937201 10.77893 11.024714 3.3775165 -389.35419 0 958700 -389.35424 -389.35424 0.20206903 -1.2138419 1.7153279 0.10472115 -389.35424 0 958800 -389.35424 -389.35424 0.67565799 1.0236124 0.76974711 0.23361444 -389.35424 0 958900 -389.35424 -389.35424 0.43581045 0.077791829 0.87293235 0.35670716 -389.35424 0 959000 -389.35424 -389.35424 0.024517108 0.045960543 -0.0060209715 0.033611752 -389.35424 0 959100 -389.35424 -389.35424 4.7573544e-05 -0.00086836832 0.00049718829 0.00051390066 -389.35424 0 959200 -389.35424 -389.35424 4.2782536e-07 4.5289914e-07 4.3604096e-07 3.9453598e-07 -389.35424 0 959300 -389.35424 -389.35424 -4.9662635e-08 -9.3756574e-08 7.8277851e-09 -6.3059116e-08 -389.35424 0 959395 -389.35424 -389.35424 4.4905543e-09 7.1858122e-09 5.760982e-09 5.2486881e-10 -389.35424 0 Loop time of 0.590533 on 1 procs for 805 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 = -389.354037558 -389.354241854 -389.354241854 Force two-norm initial, final = 0.176118 1.45341e-11 Force max component initial, final = 0.139956 8.65419e-12 Final line search alpha, max atom move = 1 8.65419e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50115 | 0.50115 | 0.50115 | 0.0 | 84.86 Neigh | 0.012323 | 0.012323 | 0.012323 | 0.0 | 2.09 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 3.15 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.13 Other | | 0.05754 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 959395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959395 -389.32783 -389.32783 111.17847 175.35486 8.0668163 150.11372 -389.32783 0 959400 -389.3283 -389.3283 -36.710231 -30.48812 -39.247746 -40.394828 -389.3283 0 959500 -389.32858 -389.32858 7.3151594 8.0623067 8.9479038 4.9352678 -389.32858 0 959600 -389.32859 -389.32859 0.17069084 -0.79090077 0.69744903 0.60552427 -389.32859 0 959700 -389.32859 -389.32859 -0.21058764 -0.56203399 -0.21140505 0.14167613 -389.32859 0 959800 -389.32859 -389.32859 0.0018003764 0.55128959 -0.22810643 -0.31778203 -389.32859 0 959816 -389.32859 -389.32859 0.046990791 0.04444495 0.054127395 0.042400029 -389.32859 0 Loop time of 0.323002 on 1 procs for 421 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 = -389.327826086 -389.328589694 -389.328589694 Force two-norm initial, final = 0.288985 0.000100078 Force max component initial, final = 0.211207 6.52161e-05 Final line search alpha, max atom move = 1 6.52161e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26026 | 0.26026 | 0.26026 | 0.0 | 80.58 Neigh | 0.021437 | 0.021437 | 0.021437 | 0.0 | 6.64 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 3.31 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.11 Other | | 0.03017 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959816 -389.28717 -389.28717 143.58434 194.18758 24.441567 212.12386 -389.28717 0 959900 -389.28878 -389.28878 -3.1603866 -0.19956704 -1.670807 -7.6107856 -389.28878 0 960000 -389.2888 -389.2888 -3.6666801 -4.5593953 -5.1815238 -1.2591211 -389.2888 0 960100 -389.2888 -389.2888 -0.12495625 -0.13131792 -0.13720011 -0.10635072 -389.2888 0 960200 -389.2888 -389.2888 0.01603912 0.032789069 0.0024648702 0.01286342 -389.2888 0 960300 -389.2888 -389.2888 8.6218028e-07 -1.2209295e-06 -2.914722e-07 4.0989425e-06 -389.2888 0 960400 -389.2888 -389.2888 1.3644062e-07 1.3466528e-07 2.8755775e-07 -1.2901181e-08 -389.2888 0 960481 -389.2888 -389.2888 5.6401389e-09 9.6587998e-09 1.2442785e-08 -5.1811683e-09 -389.2888 0 Loop time of 0.535224 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 = -389.287171643 -389.28879931 -389.28879931 Force two-norm initial, final = 0.369777 2.23299e-11 Force max component initial, final = 0.255554 1.49954e-11 Final line search alpha, max atom move = 1 1.49954e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43128 | 0.43128 | 0.43128 | 0.0 | 80.58 Neigh | 0.034999 | 0.034999 | 0.034999 | 0.0 | 6.54 Comm | 0.017722 | 0.017722 | 0.017722 | 0.0 | 3.31 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.11 Other | | 0.05051 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 89 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 : 960481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960481 -389.23136 -389.23136 148.85243 159.28771 40.389922 246.87967 -389.23136 0 960500 -389.23392 -389.23392 2.4657015 2.8986354 4.7998277 -0.30135876 -389.23392 0 960600 -389.23409 -389.23409 -0.10743757 0.30191864 -0.66216315 0.037931816 -389.23409 0 960700 -389.23409 -389.23409 0.089338358 -0.07768336 0.34291304 0.0027853955 -389.23409 0 960800 -389.23409 -389.23409 0.12104524 0.010904512 0.20293489 0.14929633 -389.23409 0 960892 -389.23409 -389.23409 -0.00053143344 4.3225726e-05 -0.0015630222 -7.4503783e-05 -389.23409 0 Loop time of 0.346828 on 1 procs for 411 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 = -389.231360552 -389.234089889 -389.234089889 Force two-norm initial, final = 0.398817 3.61342e-06 Force max component initial, final = 0.29751 1.88402e-06 Final line search alpha, max atom move = 1 1.88402e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27207 | 0.27207 | 0.27207 | 0.0 | 78.45 Neigh | 0.030586 | 0.030586 | 0.030586 | 0.0 | 8.82 Comm | 0.011663 | 0.011663 | 0.011663 | 0.0 | 3.36 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.11 Other | | 0.03206 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 960892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960892 -389.16086 -389.16086 118.3039 60.331397 61.072345 233.50795 -389.16086 0 960900 -389.16411 -389.16411 -171.90805 -162.25975 -173.55076 -179.91364 -389.16411 0 961000 -389.16441 -389.16441 -6.6361766 -7.3096312 -5.2921544 -7.3067442 -389.16441 0 961100 -389.16441 -389.16441 -0.4538766 -0.69406279 0.2417453 -0.90931232 -389.16441 0 961200 -389.16441 -389.16441 0.11459987 0.21817241 0.43725029 -0.31162308 -389.16441 0 961300 -389.16441 -389.16441 0.1000913 0.082926239 0.10654361 0.11080405 -389.16441 0 961400 -389.16441 -389.16441 -0.00011782756 0.0081803157 0.010052336 -0.018586134 -389.16441 0 961500 -389.16441 -389.16441 3.5946442e-05 0.00017437792 -0.00033709707 0.00027055848 -389.16441 0 961600 -389.16441 -389.16441 2.0907014e-07 -1.5127056e-05 9.8856672e-06 5.8685994e-06 -389.16441 0 961700 -389.16441 -389.16441 2.3525151e-08 3.3268341e-08 -1.5083408e-08 5.2390522e-08 -389.16441 0 961755 -389.16441 -389.16441 5.8424239e-09 2.3683992e-09 5.3815492e-09 9.7773234e-09 -389.16441 0 Loop time of 0.647005 on 1 procs for 863 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 = -389.160862666 -389.164408397 -389.164408397 Force two-norm initial, final = 0.367958 1.70752e-11 Force max component initial, final = 0.281474 1.17858e-11 Final line search alpha, max atom move = 1 1.17858e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53913 | 0.53913 | 0.53913 | 0.0 | 83.33 Neigh | 0.02472 | 0.02472 | 0.02472 | 0.0 | 3.82 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 3.20 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.12 Other | | 0.06151 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 961755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961755 -389.07748 -389.07748 102.48516 -25.100665 84.842465 247.71367 -389.07748 0 961800 -389.08157 -389.08157 -5.0868102 23.176402 -7.6880006 -30.748832 -389.08157 0 961900 -389.08161 -389.08161 -1.1017424 -1.1747835 -2.140469 0.010025178 -389.08161 0 962000 -389.08161 -389.08161 -0.37003255 0.39502328 -0.97000086 -0.53512006 -389.08161 0 962100 -389.08161 -389.08161 -0.24738283 0.067393936 -0.21825939 -0.59128303 -389.08161 0 962200 -389.08161 -389.08161 -0.00038139673 -0.0093848328 -0.011500054 0.019740696 -389.08161 0 962300 -389.08161 -389.08161 -5.7309199e-05 -6.1327863e-05 -0.00016532292 5.4723189e-05 -389.08161 0 962400 -389.08161 -389.08161 -1.8415435e-08 -1.9362182e-07 -3.2506463e-08 1.7088198e-07 -389.08161 0 962457 -389.08161 -389.08161 6.8702273e-08 7.0149313e-08 6.3593213e-08 7.2364294e-08 -389.08161 0 Loop time of 0.567353 on 1 procs for 702 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 = -389.077480655 -389.081612308 -389.081612308 Force two-norm initial, final = 0.39397 1.5768e-10 Force max component initial, final = 0.298665 8.72466e-11 Final line search alpha, max atom move = 1 8.72466e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46082 | 0.46082 | 0.46082 | 0.0 | 81.22 Neigh | 0.032435 | 0.032435 | 0.032435 | 0.0 | 5.72 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 3.26 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.05482 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 962457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962457 -388.98527 -388.98527 145.97215 -20.410845 113.48028 344.84701 -388.98527 0 962500 -388.99007 -388.99007 3.4777961 4.6651115 2.3992515 3.3690254 -388.99007 0 962600 -388.99012 -388.99012 -0.270467 -0.87139389 0.099944172 -0.039951287 -388.99012 0 962700 -388.99012 -388.99012 -1.1231953 -1.5232897 -0.58375479 -1.2625416 -388.99012 0 962800 -388.99012 -388.99012 0.011428906 -0.036942213 0.065529666 0.005699263 -388.99012 0 962900 -388.99012 -388.99012 2.6680938e-05 -0.0021855023 0.0034306713 -0.0011651262 -388.99012 0 963000 -388.99012 -388.99012 -1.8327406e-06 5.8604506e-05 6.0669664e-05 -0.00012477239 -388.99012 0 963100 -388.99012 -388.99012 -6.5359349e-08 1.5789278e-07 -2.1183927e-07 -1.4213155e-07 -388.99012 0 963200 -388.99012 -388.99012 -1.9327835e-08 -2.0273473e-08 -1.8365654e-08 -1.9344377e-08 -388.99012 0 963227 -388.99012 -388.99012 2.8882833e-09 3.7693339e-09 4.5591133e-09 3.3640261e-10 -388.99012 0 Loop time of 0.589371 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985273394 -388.990122994 -388.990122994 Force two-norm initial, final = 0.502501 2.85123e-11 Force max component initial, final = 0.415866 6.32955e-12 Final line search alpha, max atom move = 1 6.32955e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4897 | 0.4897 | 0.4897 | 0.0 | 83.09 Neigh | 0.023092 | 0.023092 | 0.023092 | 0.0 | 3.92 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 3.21 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.13 Other | | 0.05673 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 963227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963227 -388.89171 -388.89171 218.61812 42.657596 138.37252 474.82424 -388.89171 0 963300 -388.89749 -388.89749 -8.8830088 -17.583716 -18.232672 9.1673614 -388.89749 0 963400 -388.89754 -388.89754 0.22686943 0.37077153 -0.87260519 1.182442 -388.89754 0 963500 -388.89754 -388.89754 0.33512081 -0.11397027 1.0766465 0.042686196 -388.89754 0 963600 -388.89754 -388.89754 0.019680045 0.38255815 -0.26680046 -0.05671756 -388.89754 0 963700 -388.89754 -388.89754 -0.00031243966 -0.00031388756 -0.00035405972 -0.0002693717 -388.89754 0 963800 -388.89754 -388.89754 3.2041786e-07 4.3056666e-07 2.4078083e-07 2.8990608e-07 -388.89754 0 963900 -388.89754 -388.89754 -3.4882301e-08 -8.4488643e-08 -8.7011071e-08 6.6852812e-08 -388.89754 0 964000 -388.89754 -388.89754 -2.2126247e-09 9.4144412e-10 -7.367886e-09 -2.114321e-10 -388.89754 0 964011 -388.89754 -388.89754 4.9619216e-09 7.484362e-09 1.2816115e-08 -5.4147123e-09 -388.89754 0 Loop time of 0.602571 on 1 procs for 784 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 = -388.891710618 -388.897542522 -388.897542522 Force two-norm initial, final = 0.649075 1.98673e-11 Force max component initial, final = 0.572791 1.54651e-11 Final line search alpha, max atom move = 1 1.54651e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50119 | 0.50119 | 0.50119 | 0.0 | 83.18 Neigh | 0.02386 | 0.02386 | 0.02386 | 0.0 | 3.96 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 3.18 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.13 Other | | 0.05747 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 964011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964011 -388.80486 -388.80486 240.38989 75.107374 131.03145 515.03084 -388.80486 0 964100 -388.81072 -388.81072 -0.19774981 1.0050715 -0.23582874 -1.3624922 -388.81072 0 964200 -388.81074 -388.81074 1.7387164 2.0791075 -0.886419 4.0234608 -388.81074 0 964300 -388.81074 -388.81074 0.34048097 0.56717695 -0.01204446 0.46631041 -388.81074 0 964400 -388.81074 -388.81074 -0.44801484 -0.40317875 -0.50868771 -0.43217805 -388.81074 0 964500 -388.81074 -388.81074 -0.0097539633 0.0030344992 -0.072377251 0.040080862 -388.81074 0 964600 -388.81074 -388.81074 -0.0013570963 -0.0016834068 -0.00054969063 -0.0018381915 -388.81074 0 964700 -388.81074 -388.81074 -0.0075368942 -0.017597167 -0.003799506 -0.0012140092 -388.81074 0 964728 -388.81074 -388.81074 0.0013391343 0.0034755582 0.0025299916 -0.0019881468 -388.81074 0 Loop time of 0.609282 on 1 procs for 717 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 = -388.804856123 -388.810737492 -388.810737492 Force two-norm initial, final = 0.690155 5.80435e-06 Force max component initial, final = 0.621588 4.19736e-06 Final line search alpha, max atom move = 1 4.19736e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49489 | 0.49489 | 0.49489 | 0.0 | 81.22 Neigh | 0.03552 | 0.03552 | 0.03552 | 0.0 | 5.83 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 3.33 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.05774 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 964728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964728 -388.81453 -388.81453 -84.031236 -20.492003 -79.318376 -152.28333 -388.81453 0 964800 -388.81479 -388.81479 -4.0808153 -7.3852669 -0.93082616 -3.926353 -388.81479 0 964900 -388.8148 -388.8148 -0.59307879 1.1090467 -0.70990787 -2.1783752 -388.8148 0 965000 -388.8148 -388.8148 -0.12004669 -0.055138305 0.18958172 -0.49458348 -388.8148 0 965100 -388.8148 -388.8148 0.0039463892 0.0014790731 0.0085295317 0.0018305629 -388.8148 0 965200 -388.8148 -388.8148 -3.7358938e-05 -3.9602721e-05 -2.9982864e-05 -4.2491228e-05 -388.8148 0 965300 -388.8148 -388.8148 -1.4151783e-06 -1.1662008e-06 -4.5581454e-07 -2.6235196e-06 -388.8148 0 965400 -388.8148 -388.8148 -1.0920406e-08 -9.997644e-09 -9.8414046e-09 -1.2922168e-08 -388.8148 0 965500 -388.8148 -388.8148 -5.7716814e-09 -4.4180068e-09 -9.958594e-09 -2.9384435e-09 -388.8148 0 965586 -388.8148 -388.8148 5.1251649e-09 1.0818699e-08 2.5389056e-09 2.0178902e-09 -388.8148 0 Loop time of 0.720659 on 1 procs for 858 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 = -388.814529038 -388.814801238 -388.814801238 Force two-norm initial, final = 0.211842 1.38364e-11 Force max component initial, final = 0.183888 1.3061e-11 Final line search alpha, max atom move = 1 1.3061e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59695 | 0.59695 | 0.59695 | 0.0 | 82.83 Neigh | 0.029794 | 0.029794 | 0.029794 | 0.0 | 4.13 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 3.17 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.12 Other | | 0.07006 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 965586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965586 -388.73061 -388.73061 195.46981 43.114675 66.475011 476.81975 -388.73061 0 965600 -388.73509 -388.73509 -45.709599 -24.65506 -46.809575 -65.664163 -388.73509 0 965700 -388.73615 -388.73615 1.1787177 0.98980705 1.3623718 1.1839741 -388.73615 0 965800 -388.73615 -388.73615 0.88079528 -0.69061223 3.1588986 0.1740995 -388.73615 0 965900 -388.73615 -388.73615 0.23859657 0.51605224 0.01482066 0.18491682 -388.73615 0 966000 -388.73615 -388.73615 0.0043441963 0.002849428 8.0407546e-05 0.010102753 -388.73615 0 966100 -388.73615 -388.73615 -0.0014042655 -0.0014793761 -0.0015110964 -0.0012223241 -388.73615 0 966200 -388.73615 -388.73615 3.1901827e-06 -2.6629901e-06 -3.628859e-06 1.5862397e-05 -388.73615 0 966300 -388.73615 -388.73615 -4.7399065e-08 -2.9190819e-06 1.8259328e-06 9.5095189e-07 -388.73615 0 966400 -388.73615 -388.73615 7.9072119e-08 7.7000279e-08 1.0207467e-07 5.8141407e-08 -388.73615 0 966500 -388.73615 -388.73615 -1.1704389e-08 -2.3949127e-08 -1.1064713e-08 -9.9328975e-11 -388.73615 0 966548 -388.73615 -388.73615 -3.7408112e-10 -1.8886133e-10 -2.1585229e-10 -7.1752975e-10 -388.73615 0 Loop time of 0.787617 on 1 procs for 962 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 = -388.730614974 -388.736153574 -388.736153574 Force two-norm initial, final = 0.623109 1.54172e-12 Force max component initial, final = 0.57568 8.66235e-13 Final line search alpha, max atom move = 1 8.66235e-13 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6507 | 0.6507 | 0.6507 | 0.0 | 82.62 Neigh | 0.034342 | 0.034342 | 0.034342 | 0.0 | 4.36 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 3.22 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.12 Other | | 0.07611 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 966548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966548 -388.66605 -388.66605 222.15753 115.09519 66.472548 484.90485 -388.66605 0 966600 -388.67256 -388.67256 19.814374 31.309152 58.58053 -30.446561 -388.67256 0 966700 -388.67294 -388.67294 -4.4027276 -5.0454825 -10.288133 2.1254326 -388.67294 0 966800 -388.67295 -388.67295 -3.330177 -1.2685581 -1.5276825 -7.1942904 -388.67295 0 966900 -388.67295 -388.67295 -0.11976219 0.39207173 -0.58495094 -0.16640735 -388.67295 0 967000 -388.67295 -388.67295 -0.015487515 0.003797123 0.0091890767 -0.059448745 -388.67295 0 967100 -388.67295 -388.67295 0.00034361831 -0.00073644195 0.0018647099 -9.7413069e-05 -388.67295 0 967200 -388.67295 -388.67295 1.792743e-05 -0.00015367543 4.3319099e-05 0.00016413862 -388.67295 0 967300 -388.67295 -388.67295 2.0852382e-08 3.5735569e-08 6.9859994e-08 -4.3038416e-08 -388.67295 0 967400 -388.67295 -388.67295 1.5464254e-08 -1.222721e-08 4.2597065e-08 1.6022907e-08 -388.67295 0 967411 -388.67295 -388.67295 -8.4246611e-08 -7.0097203e-08 -1.0297439e-07 -7.9668241e-08 -388.67295 0 Loop time of 0.767345 on 1 procs for 863 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 = -388.66605248 -388.672952783 -388.672952783 Force two-norm initial, final = 0.643568 1.79361e-10 Force max component initial, final = 0.585764 1.245e-10 Final line search alpha, max atom move = 1 1.245e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58445 | 0.58445 | 0.58445 | 0.0 | 76.16 Neigh | 0.085895 | 0.085895 | 0.085895 | 0.0 | 11.19 Comm | 0.026446 | 0.026446 | 0.026446 | 0.0 | 3.45 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.11 Other | | 0.06954 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 210 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 : 967411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967411 -388.62441 -388.62441 264.19888 238.54977 86.515916 467.53097 -388.62441 0 967500 -388.63265 -388.63265 11.408399 27.06526 5.8323887 1.327547 -388.63265 0 967600 -388.6328 -388.6328 5.7662568 20.46975 5.2014707 -8.3724506 -388.6328 0 967700 -388.63289 -388.63289 -6.9528529 -5.5582336 -6.2659018 -9.0344233 -388.63289 0 967800 -388.6329 -388.6329 0.034425135 -0.026176235 0.13582342 -0.0063717819 -388.6329 0 967900 -388.6329 -388.6329 0.023939409 0.022153481 0.024057398 0.025607347 -388.6329 0 968000 -388.6329 -388.6329 -6.6964943e-05 0.00037671621 -0.00027118473 -0.00030642631 -388.6329 0 968100 -388.6329 -388.6329 -2.969676e-07 1.1494224e-07 1.0268228e-06 -2.0326678e-06 -388.6329 0 968200 -388.6329 -388.6329 5.6936939e-09 5.0118261e-08 -3.4118321e-08 1.0811418e-09 -388.6329 0 968293 -388.6329 -388.6329 -1.148158e-08 -9.1477085e-09 -1.5245335e-08 -1.0051697e-08 -388.6329 0 Loop time of 0.800967 on 1 procs for 882 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 = -388.624412209 -388.632897554 -388.632897554 Force two-norm initial, final = 0.671655 2.51673e-11 Force max component initial, final = 0.565228 1.84552e-11 Final line search alpha, max atom move = 1 1.84552e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59113 | 0.59113 | 0.59113 | 0.0 | 73.80 Neigh | 0.11152 | 0.11152 | 0.11152 | 0.0 | 13.92 Comm | 0.028021 | 0.028021 | 0.028021 | 0.0 | 3.50 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.11 Other | | 0.06926 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 262 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968293 -388.60908 -388.60908 275.55889 337.13651 103.51294 386.02722 -388.60908 0 968300 -388.61153 -388.61153 19.731293 -2.3970964 -45.483698 107.07467 -388.61153 0 968400 -388.61513 -388.61513 -6.5969003 -12.695425 -15.927684 8.8324074 -388.61513 0 968500 -388.61516 -388.61516 -2.1858263 -1.5327753 -2.134819 -2.8898845 -388.61516 0 968600 -388.61516 -388.61516 -0.39524017 -1.0698149 0.96559971 -1.0815054 -388.61516 0 968700 -388.61516 -388.61516 -0.10799276 -0.31505621 -0.31195634 0.30303426 -388.61516 0 968800 -388.61516 -388.61516 -0.0010801937 -0.0027277608 -0.0019210578 0.0014082376 -388.61516 0 968900 -388.61516 -388.61516 -0.00020595846 -0.00017322816 -0.00020771069 -0.00023693654 -388.61516 0 969000 -388.61516 -388.61516 -4.1299634e-08 1.1257841e-08 -2.5355795e-08 -1.0980095e-07 -388.61516 0 969042 -388.61516 -388.61516 -8.1973481e-08 -9.1201012e-08 -7.9763425e-08 -7.4956007e-08 -388.61516 0 Loop time of 0.613313 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 = -388.609084079 -388.6151639 -388.6151639 Force two-norm initial, final = 0.650501 2.6742e-10 Force max component initial, final = 0.46723 1.10478e-10 Final line search alpha, max atom move = 1 1.10478e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50082 | 0.50082 | 0.50082 | 0.0 | 81.66 Neigh | 0.03241 | 0.03241 | 0.03241 | 0.0 | 5.28 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 3.27 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.13 Other | | 0.05907 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 83 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 : 969042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969042 -388.60713 -388.60713 219.99327 320.23323 81.854529 257.89205 -388.60713 0 969100 -388.60949 -388.60949 2.85426 30.143082 18.291389 -39.871691 -388.60949 0 969200 -388.60966 -388.60966 0.034631478 0.11386595 -0.058260482 0.048288965 -388.60966 0 969300 -388.60966 -388.60966 0.057714021 0.071340971 0.045156487 0.056644605 -388.60966 0 969400 -388.60966 -388.60966 5.432743e-05 0.00034189004 -0.0002492485 7.0340753e-05 -388.60966 0 969500 -388.60966 -388.60966 1.2904267e-07 9.5744001e-07 -5.0237619e-07 -6.7935801e-08 -388.60966 0 969600 -388.60966 -388.60966 -1.3598443e-09 -5.1989431e-09 -3.1573509e-09 4.2767611e-09 -388.60966 0 969606 -388.60966 -388.60966 -7.3175131e-08 -5.7770112e-08 -6.1539514e-08 -1.0021577e-07 -388.60966 0 Loop time of 0.454232 on 1 procs for 564 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 = -388.607127363 -388.609657833 -388.609657833 Force two-norm initial, final = 0.516471 1.59422e-10 Force max component initial, final = 0.388015 1.21438e-10 Final line search alpha, max atom move = 1 1.21438e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36313 | 0.36313 | 0.36313 | 0.0 | 79.94 Neigh | 0.033922 | 0.033922 | 0.033922 | 0.0 | 7.47 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 3.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.12 Other | | 0.04144 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15371 ave 15371 max 15371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15371 Ave neighs/atom = 132.509 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 : 969606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969606 -388.60775 -388.60775 134.41443 219.21587 44.069655 139.95776 -388.60775 0 969700 -388.60845 -388.60845 -0.80011287 -0.77364036 -0.53018925 -1.096509 -388.60845 0 969800 -388.60846 -388.60846 0.1094056 0.12036111 0.12010749 0.087748203 -388.60846 0 969900 -388.60846 -388.60846 0.064422497 0.074286398 0.070636248 0.048344845 -388.60846 0 970000 -388.60846 -388.60846 -3.4697402e-05 0.0004274507 -0.00043280808 -9.8734831e-05 -388.60846 0 970100 -388.60846 -388.60846 -2.1965086e-08 -5.2306402e-08 3.0286337e-07 -3.1645223e-07 -388.60846 0 970200 -388.60846 -388.60846 -5.5164629e-09 -1.3848818e-08 -6.461314e-09 3.7607431e-09 -388.60846 0 970236 -388.60846 -388.60846 -1.8218478e-10 2.8834862e-10 -8.3876331e-11 -7.5102661e-10 -388.60846 0 Loop time of 0.497047 on 1 procs for 630 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 = -388.607750176 -388.608461607 -388.608461607 Force two-norm initial, final = 0.32338 4.4771e-12 Force max component initial, final = 0.265814 1.07765e-12 Final line search alpha, max atom move = 1 1.07765e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40894 | 0.40894 | 0.40894 | 0.0 | 82.27 Neigh | 0.023109 | 0.023109 | 0.023109 | 0.0 | 4.65 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 3.23 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04825 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 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 : 970236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970236 -388.60819 -388.60819 32.379985 61.930818 4.3893145 30.819821 -388.60819 0 970300 -388.60823 -388.60823 -1.3169426 -2.990303 -0.44958257 -0.51094218 -388.60823 0 970400 -388.60823 -388.60823 -0.02939171 -0.066891774 -0.012791606 -0.0084917514 -388.60823 0 970500 -388.60823 -388.60823 -0.0030815029 -0.012638206 0.01462134 -0.011227642 -388.60823 0 970600 -388.60823 -388.60823 -3.2302242e-06 -3.8923986e-05 9.885636e-05 -6.9623047e-05 -388.60823 0 970700 -388.60823 -388.60823 1.651241e-06 2.0471682e-06 1.4375451e-06 1.4690099e-06 -388.60823 0 970800 -388.60823 -388.60823 8.2692726e-08 9.3234212e-08 5.8102648e-08 9.6741317e-08 -388.60823 0 970900 -388.60823 -388.60823 -1.0259988e-08 -1.0829968e-08 -1.0743888e-08 -9.2061086e-09 -388.60823 0 970979 -388.60823 -388.60823 2.128779e-09 -3.7964696e-09 2.6862971e-09 7.4965094e-09 -388.60823 0 Loop time of 0.560036 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 = -388.60819457 -388.608231103 -388.608231103 Force two-norm initial, final = 0.0846957 1.07443e-11 Force max component initial, final = 0.0751262 9.09396e-12 Final line search alpha, max atom move = 1 9.09396e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47911 | 0.47911 | 0.47911 | 0.0 | 85.55 Neigh | 0.0060494 | 0.0060494 | 0.0060494 | 0.0 | 1.08 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 3.11 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05663 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15389 Ave neighs/atom = 132.664 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 : 970979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970979 -388.60847 -388.60847 -66.289755 -103.45648 -31.05117 -64.36162 -388.60847 0 971000 -388.60859 -388.60859 -36.381783 -28.224865 -32.213591 -48.706894 -388.60859 0 971100 -388.60862 -388.60862 0.96054003 0.35171503 0.56461458 1.9652905 -388.60862 0 971200 -388.60862 -388.60862 0.29369556 0.32375973 0.28392566 0.2734013 -388.60862 0 971300 -388.60862 -388.60862 0.25430335 0.3027254 0.099177817 0.36100682 -388.60862 0 971400 -388.60862 -388.60862 -0.032472379 -0.036697602 -0.032660185 -0.028059349 -388.60862 0 971500 -388.60862 -388.60862 -2.5834779e-05 -3.1474909e-05 -3.0928034e-05 -1.5101392e-05 -388.60862 0 971600 -388.60862 -388.60862 -3.0585741e-07 -3.6742666e-07 -2.987395e-07 -2.5140606e-07 -388.60862 0 971700 -388.60862 -388.60862 -3.8610376e-09 3.0876626e-08 -1.8368737e-08 -2.4091002e-08 -388.60862 0 971758 -388.60862 -388.60862 5.5274382e-09 -4.6158818e-09 1.386169e-08 7.3365066e-09 -388.60862 0 Loop time of 0.646909 on 1 procs for 779 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 = -388.6084718 -388.60862427 -388.60862427 Force two-norm initial, final = 0.153924 2.03493e-11 Force max component initial, final = 0.125512 1.68127e-11 Final line search alpha, max atom move = 1 1.68127e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54025 | 0.54025 | 0.54025 | 0.0 | 83.51 Neigh | 0.019441 | 0.019441 | 0.019441 | 0.0 | 3.01 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 3.40 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.12 Other | | 0.06427 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 971758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971758 -388.60967 -388.60967 -161.06838 -243.23333 -71.701054 -168.27076 -388.60967 0 971800 -388.61062 -388.61062 0.60593074 13.709516 27.925464 -39.817187 -388.61062 0 971900 -388.61079 -388.61079 -8.9877558 -9.0906021 -10.222333 -7.6503322 -388.61079 0 972000 -388.61079 -388.61079 -1.3407023 -1.3467016 -1.6257652 -1.04964 -388.61079 0 972100 -388.61079 -388.61079 0.024808486 0.076617965 0.0027774427 -0.0049699504 -388.61079 0 972200 -388.61079 -388.61079 0.00017471592 -0.0010774267 0.0060135744 -0.0044119999 -388.61079 0 972300 -388.61079 -388.61079 -3.1655492e-06 -3.7239842e-06 -3.8151775e-06 -1.9574858e-06 -388.61079 0 972400 -388.61079 -388.61079 1.0584667e-07 1.0730466e-07 1.0535612e-07 1.0487923e-07 -388.61079 0 972500 -388.61079 -388.61079 -1.556341e-09 6.1131418e-10 6.4104801e-09 -1.1690817e-08 -388.61079 0 972557 -388.61079 -388.61079 3.4890519e-09 1.696263e-09 7.3748191e-09 1.3960736e-09 -388.61079 0 Loop time of 0.674542 on 1 procs for 799 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 = -388.609666919 -388.610789549 -388.610789549 Force two-norm initial, final = 0.373434 9.36576e-12 Force max component initial, final = 0.295027 8.93955e-12 Final line search alpha, max atom move = 1 8.93955e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5535 | 0.5535 | 0.5535 | 0.0 | 82.06 Neigh | 0.031519 | 0.031519 | 0.031519 | 0.0 | 4.67 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 3.33 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.12 Other | | 0.06606 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 972557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972557 -388.6158 -388.6158 -212.00723 -287.76067 -110.60114 -237.65989 -388.6158 0 972600 -388.61812 -388.61812 2.7015776 24.819439 13.129337 -29.844043 -388.61812 0 972700 -388.61848 -388.61848 11.456407 8.793094 0.70965987 24.866467 -388.61848 0 972800 -388.61851 -388.61851 4.5543738 8.0303171 6.8144406 -1.1816364 -388.61851 0 972900 -388.61852 -388.61852 -0.86609787 0.3380122 -0.2188905 -2.7174153 -388.61852 0 973000 -388.61852 -388.61852 -0.10936192 0.14493019 -0.18084282 -0.29217313 -388.61852 0 973100 -388.61852 -388.61852 -0.083504219 -0.064648696 0.040686323 -0.22655028 -388.61852 0 973200 -388.61852 -388.61852 0.23877735 0.24120157 0.21825581 0.25687466 -388.61852 0 973300 -388.61852 -388.61852 -0.083246229 -0.1052343 -0.097675168 -0.046829224 -388.61852 0 973400 -388.61852 -388.61852 -0.00039378576 5.3531848e-05 -0.00094984738 -0.00028504174 -388.61852 0 973500 -388.61852 -388.61852 -3.6277081e-07 -1.4293836e-06 7.7190372e-08 2.6388076e-07 -388.61852 0 973600 -388.61852 -388.61852 -2.6205997e-10 -2.8248187e-09 1.1912347e-08 -9.8737083e-09 -388.61852 0 973700 -388.61852 -388.61852 2.6923587e-09 1.5668866e-08 -1.2705041e-08 5.1132508e-09 -388.61852 0 973766 -388.61852 -388.61852 -1.9970127e-08 -2.1670952e-08 -2.1493354e-08 -1.6746076e-08 -388.61852 0 Loop time of 1.04493 on 1 procs for 1209 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 = -388.615795606 -388.61851759 -388.61851759 Force two-norm initial, final = 0.480867 4.23136e-11 Force max component initial, final = 0.348851 2.62559e-11 Final line search alpha, max atom move = 1 2.62559e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78385 | 0.78385 | 0.78385 | 0.0 | 75.01 Neigh | 0.13278 | 0.13278 | 0.13278 | 0.0 | 12.71 Comm | 0.037663 | 0.037663 | 0.037663 | 0.0 | 3.60 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.15 Other | | 0.08886 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 312 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973766 -388.63324 -388.63324 -228.30432 -249.57288 -140.40045 -294.93962 -388.63324 0 973800 -388.63741 -388.63741 -0.09584777 -28.156983 -18.641473 46.510913 -388.63741 0 973900 -388.63861 -388.63861 21.926224 31.005048 -10.432121 45.205744 -388.63861 0 974000 -388.63865 -388.63865 0.07996841 1.554343 4.6477191 -5.9621568 -388.63865 0 974100 -388.63866 -388.63866 -3.9637315 -3.6600585 -3.1537937 -5.0773422 -388.63866 0 974200 -388.63867 -388.63867 0.010641982 0.20030841 -0.025544529 -0.14283794 -388.63867 0 974300 -388.63867 -388.63867 -0.026974598 -0.055189999 0.01818508 -0.043918874 -388.63867 0 974400 -388.63867 -388.63867 0.0006972655 -0.0017434319 0.001130305 0.0027049233 -388.63867 0 974500 -388.63867 -388.63867 3.5936374e-05 3.016785e-05 4.3395748e-05 3.4245525e-05 -388.63867 0 974600 -388.63867 -388.63867 9.5612616e-07 -3.3931129e-06 6.422622e-06 -1.611306e-07 -388.63867 0 974640 -388.63867 -388.63867 5.1163682e-07 1.1173239e-06 -5.2061928e-07 9.3820587e-07 -388.63867 0 Loop time of 1.05515 on 1 procs for 874 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 = -388.633239399 -388.638665917 -388.638665917 Force two-norm initial, final = 0.515854 2.0231e-09 Force max component initial, final = 0.357273 1.35216e-09 Final line search alpha, max atom move = 1 1.35216e-09 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72424 | 0.72424 | 0.72424 | 0.0 | 68.64 Neigh | 0.19092 | 0.19092 | 0.19092 | 0.0 | 18.09 Comm | 0.05037 | 0.05037 | 0.05037 | 0.0 | 4.77 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.10 Other | | 0.08838 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 319 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974640 -388.67181 -388.67181 -245.72112 -181.53607 -140.5868 -415.04049 -388.67181 0 974700 -388.68066 -388.68066 -3.5612597 -83.316916 -6.4927381 79.125875 -388.68066 0 974800 -388.68184 -388.68184 -7.9380473 14.325755 4.0244059 -42.164303 -388.68184 0 974900 -388.68205 -388.68205 6.9614662 17.325609 16.264974 -12.706185 -388.68205 0 975000 -388.68209 -388.68209 0.85361868 1.2522479 1.3711725 -0.062564365 -388.68209 0 975100 -388.6821 -388.6821 -0.095566498 0.35706798 -0.11086608 -0.53290139 -388.6821 0 975200 -388.6821 -388.6821 0.29750412 0.25944651 0.31511606 0.31794979 -388.6821 0 975300 -388.6821 -388.6821 -0.13381069 -0.12309638 -0.14213704 -0.13619865 -388.6821 0 975400 -388.6821 -388.6821 -0.00069419108 -0.00094688249 -0.00054686746 -0.00058882329 -388.6821 0 975500 -388.6821 -388.6821 -7.1535359e-08 -4.6165366e-07 7.4876737e-07 -5.0171979e-07 -388.6821 0 975600 -388.6821 -388.6821 -2.6583106e-07 -2.0232173e-07 -2.4048035e-07 -3.5469111e-07 -388.6821 0 975685 -388.6821 -388.6821 -4.6130552e-09 -8.4030485e-09 -4.9135124e-09 -5.2260482e-10 -388.6821 0 Loop time of 1.12962 on 1 procs for 1045 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 = -388.671814492 -388.682103329 -388.682103329 Force two-norm initial, final = 0.601109 1.54478e-11 Force max component initial, final = 0.502223 1.01536e-11 Final line search alpha, max atom move = 1 1.01536e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75346 | 0.75346 | 0.75346 | 0.0 | 66.70 Neigh | 0.22989 | 0.22989 | 0.22989 | 0.0 | 20.35 Comm | 0.042157 | 0.042157 | 0.042157 | 0.0 | 3.73 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.10 Other | | 0.1028 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 456 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975685 -388.74334 -388.74334 -269.46479 -115.89853 -116.11888 -576.37695 -388.74334 0 975700 -388.75019 -388.75019 -37.937222 -69.898493 -61.653085 17.739913 -388.75019 0 975800 -388.75356 -388.75356 2.3629378 4.4753007 3.1406385 -0.52712569 -388.75356 0 975900 -388.75357 -388.75357 3.6491373 0.28354142 9.3098587 1.3540117 -388.75357 0 976000 -388.75358 -388.75358 0.19658076 0.023996334 0.40328822 0.16245772 -388.75358 0 976100 -388.75358 -388.75358 0.2085877 0.17551023 0.22442442 0.22582846 -388.75358 0 976200 -388.75358 -388.75358 0.00016350773 -0.00011945712 0.00060015766 9.8226334e-06 -388.75358 0 976300 -388.75358 -388.75358 4.7500881e-06 2.5736484e-05 -1.3596473e-05 2.110254e-06 -388.75358 0 976400 -388.75358 -388.75358 5.0859842e-07 5.3545646e-07 5.2981302e-07 4.6052579e-07 -388.75358 0 976500 -388.75358 -388.75358 -1.8633141e-08 1.4048793e-08 -5.7137953e-08 -1.2810262e-08 -388.75358 0 976573 -388.75358 -388.75358 2.7985866e-09 3.7594538e-09 5.5392729e-10 4.0823788e-09 -388.75358 0 Loop time of 0.752407 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.743343815 -388.753575956 -388.753575956 Force two-norm initial, final = 0.75372 8.47521e-12 Force max component initial, final = 0.696491 4.93427e-12 Final line search alpha, max atom move = 1 4.93427e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6117 | 0.6117 | 0.6117 | 0.0 | 81.30 Neigh | 0.041205 | 0.041205 | 0.041205 | 0.0 | 5.48 Comm | 0.025648 | 0.025648 | 0.025648 | 0.0 | 3.41 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.12 Other | | 0.07278 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 98 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 : 976573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976573 -388.83722 -388.83722 -276.4857 -70.374324 -106.08319 -652.99958 -388.83722 0 976600 -388.84461 -388.84461 37.637792 29.880302 32.570749 50.462325 -388.84461 0 976700 -388.84605 -388.84605 -0.5649556 -11.868322 3.97403 6.1994257 -388.84605 0 976800 -388.84606 -388.84606 -1.1337713 -0.74470325 -1.5904409 -1.0661697 -388.84606 0 976900 -388.84606 -388.84606 0.026224428 0.42816811 -0.18116865 -0.16832618 -388.84606 0 977000 -388.84606 -388.84606 -0.30493928 -0.15731973 -0.36644486 -0.39105326 -388.84606 0 977100 -388.84606 -388.84606 -2.598206e-05 -0.00021882805 0.00016049496 -1.9613092e-05 -388.84606 0 977200 -388.84606 -388.84606 -2.4620185e-05 -2.3182428e-05 -2.7478086e-05 -2.3200042e-05 -388.84606 0 977300 -388.84606 -388.84606 -4.5791122e-08 1.5795041e-07 1.9679018e-07 -4.9211395e-07 -388.84606 0 977400 -388.84606 -388.84606 -8.5441931e-09 -1.0371116e-08 -8.145424e-09 -7.1160395e-09 -388.84606 0 977469 -388.84606 -388.84606 1.8955486e-08 2.1572583e-08 1.7555281e-08 1.7738595e-08 -388.84606 0 Loop time of 0.847568 on 1 procs for 896 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.83722091 -388.846056546 -388.846056546 Force two-norm initial, final = 0.835378 3.98669e-11 Force max component initial, final = 0.788248 2.60135e-11 Final line search alpha, max atom move = 1 2.60135e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67607 | 0.67607 | 0.67607 | 0.0 | 79.77 Neigh | 0.048499 | 0.048499 | 0.048499 | 0.0 | 5.72 Comm | 0.02623 | 0.02623 | 0.02623 | 0.0 | 3.09 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.11 Other | | 0.09566 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 118 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 : 977469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977469 -388.9457 -388.9457 -295.30991 -70.66012 -112.58384 -702.68578 -388.9457 0 977500 -388.95361 -388.95361 54.553742 13.246528 39.6285 110.7862 -388.95361 0 977600 -388.95428 -388.95428 -1.8998373 -2.6364158 -0.085629161 -2.977467 -388.95428 0 977700 -388.95429 -388.95429 -1.1400751 -1.894151 -1.0706335 -0.45544079 -388.95429 0 977800 -388.95429 -388.95429 -0.60624071 -0.6255411 -0.4729507 -0.72023034 -388.95429 0 977900 -388.95429 -388.95429 -0.68155974 -0.77241172 -1.1441605 -0.12810702 -388.95429 0 978000 -388.95429 -388.95429 -0.17018331 -0.48327103 -0.22522868 0.19794977 -388.95429 0 978100 -388.95429 -388.95429 0.13524994 0.21713996 0.048926672 0.1396832 -388.95429 0 978200 -388.95429 -388.95429 -0.0031906524 -0.029895322 0.0084728014 0.011850564 -388.95429 0 978300 -388.95429 -388.95429 0.0030652714 0.0029068481 0.0044937986 0.0017951676 -388.95429 0 978371 -388.95429 -388.95429 -1.1078953e-05 -1.0255042e-05 -1.3614135e-05 -9.3676835e-06 -388.95429 0 Loop time of 0.893232 on 1 procs for 902 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 = -388.945704743 -388.954293027 -388.954293027 Force two-norm initial, final = 0.899226 3.2516e-08 Force max component initial, final = 0.847544 1.641e-08 Final line search alpha, max atom move = 1 1.641e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74822 | 0.74822 | 0.74822 | 0.0 | 83.77 Neigh | 0.039025 | 0.039025 | 0.039025 | 0.0 | 4.37 Comm | 0.026041 | 0.026041 | 0.026041 | 0.0 | 2.92 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.11 Other | | 0.07878 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 85 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978371 -389.06451 -389.06451 -295.28968 -56.619163 -106.38018 -722.86971 -389.06451 0 978400 -389.07264 -389.07264 15.371318 19.000992 16.88607 10.226893 -389.07264 0 978500 -389.07307 -389.07307 4.0568651 4.33432 6.6352368 1.2010385 -389.07307 0 978600 -389.07307 -389.07307 3.9196968 1.6622467 4.6461854 5.4506584 -389.07307 0 978700 -389.07308 -389.07308 -0.57293564 -0.99240479 0.34454961 -1.0709517 -389.07308 0 978800 -389.07308 -389.07308 0.064921163 0.12627676 0.10724515 -0.038758418 -389.07308 0 978900 -389.07308 -389.07308 0.013080249 0.025409682 0.0072857609 0.0065453028 -389.07308 0 979000 -389.07308 -389.07308 0.0014655267 0.0061547441 -0.006289443 0.0045312789 -389.07308 0 979100 -389.07308 -389.07308 0.0033537295 0.0029198415 0.0037646948 0.0033766523 -389.07308 0 979200 -389.07308 -389.07308 -3.3471875e-08 2.0861017e-06 -2.5739659e-06 3.8744864e-07 -389.07308 0 979300 -389.07308 -389.07308 7.9237139e-09 4.7376556e-09 7.5927092e-09 1.1440777e-08 -389.07308 0 979400 -389.07308 -389.07308 1.0045421e-09 3.5959232e-09 1.2899716e-09 -1.8722685e-09 -389.07308 0 979405 -389.07308 -389.07308 -2.9399767e-09 -2.5246516e-09 -1.3225545e-09 -4.9727239e-09 -389.07308 0 Loop time of 1.36849 on 1 procs for 1034 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 = -389.064507569 -389.073081522 -389.073081522 Force two-norm initial, final = 0.925186 7.45996e-12 Force max component initial, final = 0.871304 5.99534e-12 Final line search alpha, max atom move = 1 5.99534e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 82.48 Neigh | 0.027803 | 0.027803 | 0.027803 | 0.0 | 2.03 Comm | 0.02764 | 0.02764 | 0.02764 | 0.0 | 2.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.08 Other | | 0.183 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979405 -389.1876 -389.1876 -266.0783 -32.63005 -79.571156 -686.03371 -389.1876 0 979500 -389.19527 -389.19527 -1.1904267 -1.1413267 -21.565868 19.135914 -389.19527 0 979600 -389.19535 -389.19535 -12.433421 -10.403088 -10.776541 -16.120634 -389.19535 0 979700 -389.19536 -389.19536 0.11737639 -0.44019112 0.41148048 0.38083981 -389.19536 0 979800 -389.19536 -389.19536 0.0049370761 0.031873881 0.012010377 -0.02907303 -389.19536 0 979900 -389.19536 -389.19536 -0.00013074307 0.00058269068 0.00051300506 -0.001487925 -389.19536 0 980000 -389.19536 -389.19536 -0.00057203511 -0.00053231825 -0.0023125696 0.0011287825 -389.19536 0 980017 -389.19536 -389.19536 -0.00016395035 -0.00038090816 -7.8624124e-05 -3.2318776e-05 -389.19536 0 Loop time of 0.558952 on 1 procs for 612 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 = -389.187595105 -389.195358746 -389.195358746 Force two-norm initial, final = 0.879409 4.85678e-07 Force max component initial, final = 0.826444 4.58537e-07 Final line search alpha, max atom move = 1 4.58537e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39984 | 0.39984 | 0.39984 | 0.0 | 71.53 Neigh | 0.092645 | 0.092645 | 0.092645 | 0.0 | 16.57 Comm | 0.020371 | 0.020371 | 0.020371 | 0.0 | 3.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.11 Other | | 0.04536 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 216 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 : 980017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980017 -389.3055 -389.3055 -235.46484 -61.792086 -38.641846 -605.9606 -389.3055 0 980100 -389.31194 -389.31194 4.9838522 -3.9042935 7.0548791 11.800971 -389.31194 0 980200 -389.31196 -389.31196 -0.45133846 -0.80082559 2.5857638 -3.1389536 -389.31196 0 980300 -389.31197 -389.31197 0.50099536 0.60837682 -0.65257545 1.5471847 -389.31197 0 980400 -389.31197 -389.31197 0.73367075 0.77885511 0.25591228 1.1662449 -389.31197 0 980500 -389.31197 -389.31197 0.014440265 0.074620119 -0.022843902 -0.0084554219 -389.31197 0 980600 -389.31197 -389.31197 0.18854272 0.24479841 0.20738834 0.11344142 -389.31197 0 980700 -389.31197 -389.31197 0.0056020241 -0.021325888 0.036952861 0.0011790998 -389.31197 0 980800 -389.31197 -389.31197 -3.8153434e-05 -4.728063e-05 4.5780636e-06 -7.1757736e-05 -389.31197 0 980900 -389.31197 -389.31197 1.1322676e-07 1.8019252e-07 8.9683735e-08 6.9804022e-08 -389.31197 0 981000 -389.31197 -389.31197 5.6625681e-08 -2.4322306e-09 9.9338708e-08 7.2970564e-08 -389.31197 0 981100 -389.31197 -389.31197 2.4806767e-08 1.2914722e-08 6.3105754e-08 -1.6001735e-09 -389.31197 0 981171 -389.31197 -389.31197 -6.5884335e-10 -5.1673517e-10 -3.1528555e-09 1.6930606e-09 -389.31197 0 Loop time of 1.15137 on 1 procs for 1154 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 = -389.305504883 -389.311967673 -389.311967673 Force two-norm initial, final = 0.782735 5.00721e-12 Force max component initial, final = 0.72968 3.79526e-12 Final line search alpha, max atom move = 1 3.79526e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90364 | 0.90364 | 0.90364 | 0.0 | 78.48 Neigh | 0.08054 | 0.08054 | 0.08054 | 0.0 | 7.00 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 2.68 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.10 Other | | 0.1349 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 981171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981171 -389.41061 -389.41061 -220.39109 -125.26474 -4.9681019 -530.94042 -389.41061 0 981200 -389.41553 -389.41553 -92.387927 -78.088376 -89.190736 -109.88467 -389.41553 0 981300 -389.41572 -389.41572 -0.053645465 -0.84160491 0.34014638 0.34052213 -389.41572 0 981400 -389.41572 -389.41572 -1.2173251 -0.85647775 -1.5696772 -1.2258204 -389.41572 0 981500 -389.41572 -389.41572 -0.027555238 -0.033382835 -0.011962489 -0.037320391 -389.41572 0 981600 -389.41572 -389.41572 4.0382029e-06 2.9728104e-06 6.1263499e-06 3.0154485e-06 -389.41572 0 981644 -389.41572 -389.41572 -1.7896849e-07 -1.1214177e-07 -9.9347856e-08 -3.2541584e-07 -389.41572 0 Loop time of 0.415812 on 1 procs for 473 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 = -389.410610806 -389.415721128 -389.415721128 Force two-norm initial, final = 0.700972 2.59086e-09 Force max component initial, final = 0.639137 5.12638e-10 Final line search alpha, max atom move = 1 5.12638e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34233 | 0.34233 | 0.34233 | 0.0 | 82.33 Neigh | 0.021911 | 0.021911 | 0.021911 | 0.0 | 5.27 Comm | 0.012736 | 0.012736 | 0.012736 | 0.0 | 3.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.12 Other | | 0.03824 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 981644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981644 -389.49639 -389.49639 -176.25633 -161.41903 31.036333 -398.38629 -389.49639 0 981700 -389.49956 -389.49956 -3.8704367 -10.172434 -2.7163359 1.2774594 -389.49956 0 981800 -389.4996 -389.4996 -0.23425269 -0.51462102 -0.012300588 -0.17583646 -389.4996 0 981900 -389.4996 -389.4996 -0.074962441 -0.091699113 -0.01401238 -0.11917583 -389.4996 0 982000 -389.4996 -389.4996 3.9941861e-05 4.2903659e-05 3.658642e-05 4.0335504e-05 -389.4996 0 982100 -389.4996 -389.4996 5.3199318e-08 -3.8752891e-06 2.4008296e-06 1.6340575e-06 -389.4996 0 982200 -389.4996 -389.4996 2.7953832e-09 -1.5869287e-08 -5.2812018e-09 2.9536639e-08 -389.4996 0 982231 -389.4996 -389.4996 -9.6340258e-10 -5.0533943e-09 4.4676406e-11 2.1185101e-09 -389.4996 0 Loop time of 0.477466 on 1 procs for 587 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 = -389.496387864 -389.499597473 -389.499597473 Force two-norm initial, final = 0.554986 8.31689e-12 Force max component initial, final = 0.47944 6.08038e-12 Final line search alpha, max atom move = 1 6.08038e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39824 | 0.39824 | 0.39824 | 0.0 | 83.41 Neigh | 0.017195 | 0.017195 | 0.017195 | 0.0 | 3.60 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 3.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.0462 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 982231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982231 -389.5574 -389.5574 -120.72499 -164.05563 55.633982 -253.75331 -389.5574 0 982300 -389.55894 -389.55894 8.9593491 12.537907 3.6204849 10.719656 -389.55894 0 982400 -389.55896 -389.55896 0.066529202 0.008109892 0.15391728 0.03756043 -389.55896 0 982500 -389.55896 -389.55896 -0.038047662 0.044806639 -0.081374485 -0.077575141 -389.55896 0 982600 -389.55896 -389.55896 -2.5974252e-06 -2.8602151e-06 -6.5445279e-06 1.6124674e-06 -389.55896 0 982700 -389.55896 -389.55896 -1.7075004e-07 -2.1108883e-07 -1.6088555e-07 -1.4027575e-07 -389.55896 0 982783 -389.55896 -389.55896 3.2821944e-08 4.5779985e-08 3.5782174e-08 1.6903673e-08 -389.55896 0 Loop time of 0.479159 on 1 procs for 552 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 = -389.55739972 -389.558964709 -389.558964709 Force two-norm initial, final = 0.394197 7.32292e-11 Force max component initial, final = 0.305317 5.50802e-11 Final line search alpha, max atom move = 1 5.50802e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40761 | 0.40761 | 0.40761 | 0.0 | 85.07 Neigh | 0.017216 | 0.017216 | 0.017216 | 0.0 | 3.59 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.85 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.0401 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 982783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982783 -389.59292 -389.59292 -46.510176 -112.64369 65.451369 -92.338208 -389.59292 0 982800 -389.59324 -389.59324 -9.9112722 -6.3198912 -9.9404556 -13.47347 -389.59324 0 982900 -389.59325 -389.59325 -0.311227 -1.6422547 -0.61912008 1.3276938 -389.59325 0 983000 -389.59326 -389.59326 -0.21632031 -0.033147187 0.29282411 -0.90863784 -389.59326 0 983100 -389.59326 -389.59326 0.15596479 0.099585428 0.1220113 0.24629764 -389.59326 0 983200 -389.59326 -389.59326 -0.0045772894 0.084272719 -0.099031721 0.0010271348 -389.59326 0 983300 -389.59326 -389.59326 0.00072696586 0.0010003306 -2.493614e-05 0.0012055031 -389.59326 0 983400 -389.59326 -389.59326 -5.5936212e-05 -0.0001693194 9.6506359e-06 -8.1398674e-06 -389.59326 0 983500 -389.59326 -389.59326 -2.7808679e-09 7.8265543e-07 -6.9488793e-07 -9.6110108e-08 -389.59326 0 983511 -389.59326 -389.59326 -2.1338502e-06 -2.0356273e-06 -2.3040895e-06 -2.0618338e-06 -389.59326 0 Loop time of 0.546086 on 1 procs for 728 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.592919381 -389.593256685 -389.593256685 Force two-norm initial, final = 0.202485 4.52175e-09 Force max component initial, final = 0.135512 2.77126e-09 Final line search alpha, max atom move = 1 2.77126e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45877 | 0.45877 | 0.45877 | 0.0 | 84.01 Neigh | 0.018176 | 0.018176 | 0.018176 | 0.0 | 3.33 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 3.14 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.05118 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 983511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983511 -389.60435 -389.60435 6.305931 -56.579065 66.428267 9.0685913 -389.60435 0 983600 -389.60436 -389.60436 0.0092084215 0.0089784848 0.0093425207 0.0093042591 -389.60436 0 983700 -389.60436 -389.60436 5.1500126e-05 0.00028262401 -0.00019737417 6.9250535e-05 -389.60436 0 983800 -389.60436 -389.60436 -7.3335359e-06 -7.5116294e-06 -6.9103447e-06 -7.5786336e-06 -389.60436 0 983900 -389.60436 -389.60436 -3.1494058e-09 -2.0160488e-09 -3.7551554e-09 -3.6770133e-09 -389.60436 0 984000 -389.60436 -389.60436 -1.6732176e-09 -9.6526115e-09 2.9286114e-10 4.3400975e-09 -389.60436 0 984037 -389.60436 -389.60436 -1.6601596e-09 -1.5486832e-09 -1.5580818e-09 -1.8737137e-09 -389.60436 0 Loop time of 0.447632 on 1 procs for 526 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60434862 -389.604363905 -389.604363905 Force two-norm initial, final = 0.106142 4.05276e-12 Force max component initial, final = 0.0799094 2.25397e-12 Final line search alpha, max atom move = 1 2.25397e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39613 | 0.39613 | 0.39613 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 2.66 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.11 Other | | 0.039 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 984037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984037 -389.59408 -389.59408 39.180356 -16.437427 65.978503 67.999992 -389.59408 0 984100 -389.59415 -389.59415 1.9679607 2.776465 1.9034603 1.223957 -389.59415 0 984200 -389.59415 -389.59415 1.5840259 1.7434713 1.2789169 1.7296894 -389.59415 0 984300 -389.59415 -389.59415 -0.13807653 -0.11010773 0.0353695 -0.33949135 -389.59415 0 984400 -389.59415 -389.59415 0.0051772799 0.037063085 0.082942916 -0.10447416 -389.59415 0 984500 -389.59415 -389.59415 1.0169862e-05 -0.0006805397 -0.0024097056 0.0031207549 -389.59415 0 984600 -389.59415 -389.59415 -2.2023889e-08 -8.7288255e-07 3.472144e-06 -2.6653331e-06 -389.59415 0 984700 -389.59415 -389.59415 5.2292418e-09 1.6424494e-08 -2.1998021e-08 2.1261253e-08 -389.59415 0 984800 -389.59415 -389.59415 -1.2412345e-09 -8.0932122e-09 -1.3086113e-08 1.7455622e-08 -389.59415 0 984806 -389.59415 -389.59415 -9.9617161e-10 -1.1310227e-09 -4.8255813e-10 -1.3749341e-09 -389.59415 0 Loop time of 0.60747 on 1 procs for 769 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594077759 -389.594154174 -389.594154174 Force two-norm initial, final = 0.119131 4.40012e-12 Force max component initial, final = 0.0818008 1.65396e-12 Final line search alpha, max atom move = 1 1.65396e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52253 | 0.52253 | 0.52253 | 0.0 | 86.02 Neigh | 0.0067999 | 0.0067999 | 0.0067999 | 0.0 | 1.12 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 3.03 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.12 Other | | 0.05883 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 984806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984806 -389.56564 -389.56564 35.237706 -44.795763 72.811235 77.697645 -389.56564 0 984900 -389.56585 -389.56585 -2.4373058 -4.1190736 -4.1985209 1.0056771 -389.56585 0 985000 -389.56585 -389.56585 -0.25848422 -0.22718328 -0.060073957 -0.48819541 -389.56585 0 985100 -389.56585 -389.56585 -0.17978107 -0.13503842 0.0030180814 -0.40732288 -389.56585 0 985200 -389.56585 -389.56585 0.042695642 0.038083819 0.064204106 0.025799001 -389.56585 0 985300 -389.56585 -389.56585 -0.00015469914 -0.00013902649 -0.00018028802 -0.00014478289 -389.56585 0 985400 -389.56585 -389.56585 -3.2960012e-06 -6.290961e-06 1.2472533e-05 -1.6069576e-05 -389.56585 0 985500 -389.56585 -389.56585 -2.4301513e-08 -3.6905246e-08 -6.8062952e-09 -2.9192998e-08 -389.56585 0 985600 -389.56585 -389.56585 5.5690844e-10 -1.986942e-09 1.945935e-09 1.7117324e-09 -389.56585 0 985620 -389.56585 -389.56585 1.7406832e-09 1.0714116e-10 4.7411912e-09 3.7371725e-10 -389.56585 0 Loop time of 0.710052 on 1 procs for 814 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 = -389.56563843 -389.565850346 -389.565850346 Force two-norm initial, final = 0.149113 6.58404e-12 Force max component initial, final = 0.093471 5.70351e-12 Final line search alpha, max atom move = 1 5.70351e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58647 | 0.58647 | 0.58647 | 0.0 | 82.60 Neigh | 0.029888 | 0.029888 | 0.029888 | 0.0 | 4.21 Comm | 0.019343 | 0.019343 | 0.019343 | 0.0 | 2.72 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.07341 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985620 -389.52587 -389.52587 22.350257 -79.989572 89.881891 57.158453 -389.52587 0 985700 -389.52617 -389.52617 0.00034964423 0.021075415 -0.094305669 0.074279187 -389.52617 0 985800 -389.52617 -389.52617 0.00054685024 -0.02437127 -0.0021712883 0.028183109 -389.52617 0 985900 -389.52617 -389.52617 0.035386023 0.034422896 0.050861434 0.020873738 -389.52617 0 986000 -389.52617 -389.52617 1.5259625e-06 -2.8135662e-05 4.4476458e-05 -1.1762908e-05 -389.52617 0 986100 -389.52617 -389.52617 4.9616844e-08 1.897651e-07 -7.0156296e-08 2.9241731e-08 -389.52617 0 986200 -389.52617 -389.52617 7.7539025e-09 2.0420808e-08 4.8666202e-09 -2.0257203e-09 -389.52617 0 986251 -389.52617 -389.52617 -8.0776804e-09 -9.3130794e-09 -8.9177234e-09 -6.0022386e-09 -389.52617 0 Loop time of 0.483527 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.52587128 -389.526170935 -389.526170935 Force two-norm initial, final = 0.174023 2.07321e-11 Force max component initial, final = 0.108133 1.12059e-11 Final line search alpha, max atom move = 1 1.12059e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41408 | 0.41408 | 0.41408 | 0.0 | 85.64 Neigh | 0.0058367 | 0.0058367 | 0.0058367 | 0.0 | 1.21 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.13 Other | | 0.04786 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986251 -389.48154 -389.48154 42.518562 -37.639968 96.776079 68.419574 -389.48154 0 986300 -389.48191 -389.48191 1.2204432 1.8907306 3.6013565 -1.8307574 -389.48191 0 986400 -389.48191 -389.48191 0.08926727 0.52917793 -0.27343376 0.012057637 -389.48191 0 986500 -389.48191 -389.48191 0.0042410183 -0.0096703859 0.0028314725 0.019561968 -389.48191 0 986600 -389.48191 -389.48191 7.3659255e-05 0.0001635801 5.46424e-05 2.7552608e-06 -389.48191 0 986700 -389.48191 -389.48191 -8.5941193e-08 -2.9754521e-06 -7.4282229e-06 1.0145851e-05 -389.48191 0 986800 -389.48191 -389.48191 -7.6634227e-09 -6.3736477e-09 -1.3905106e-08 -2.7115143e-09 -389.48191 0 986900 -389.48191 -389.48191 -2.61992e-09 2.2019327e-09 -6.5216159e-09 -3.5400769e-09 -389.48191 0 986907 -389.48191 -389.48191 4.0044145e-09 4.5832637e-09 -1.6995234e-10 7.599932e-09 -389.48191 0 Loop time of 0.74137 on 1 procs for 656 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 = -389.48154471 -389.481909608 -389.481909608 Force two-norm initial, final = 0.167408 1.10406e-11 Force max component initial, final = 0.11643 9.14349e-12 Final line search alpha, max atom move = 1 9.14349e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59605 | 0.59605 | 0.59605 | 0.0 | 80.40 Neigh | 0.0099833 | 0.0099833 | 0.0099833 | 0.0 | 1.35 Comm | 0.032292 | 0.032292 | 0.032292 | 0.0 | 4.36 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.08 Other | | 0.1023 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 986907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986907 -389.43795 -389.43795 123.22537 107.39357 97.930145 164.35238 -389.43795 0 987000 -389.43851 -389.43851 0.16904186 -1.6130206 0.49838078 1.6217654 -389.43851 0 987100 -389.43851 -389.43851 -0.69353266 -0.65209894 0.32060224 -1.7491013 -389.43851 0 987200 -389.43851 -389.43851 -0.11031402 0.26888107 -0.14607559 -0.45374755 -389.43851 0 987300 -389.43851 -389.43851 0.010408849 0.20086154 0.024787795 -0.19442279 -389.43851 0 987400 -389.43851 -389.43851 0.00041434281 0.00043301251 0.000381712 0.00042830391 -389.43851 0 987500 -389.43851 -389.43851 5.0170829e-06 5.4294823e-06 4.9340877e-06 4.6876786e-06 -389.43851 0 987600 -389.43851 -389.43851 -3.5550822e-09 -7.6886688e-10 -5.1423063e-09 -4.7540735e-09 -389.43851 0 987625 -389.43851 -389.43851 2.0247097e-09 2.3765351e-09 1.7665835e-09 1.9310106e-09 -389.43851 0 Loop time of 0.551637 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437951906 -389.438512808 -389.438512808 Force two-norm initial, final = 0.276588 5.48406e-12 Force max component initial, final = 0.19774 2.85952e-12 Final line search alpha, max atom move = 1 2.85952e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46493 | 0.46493 | 0.46493 | 0.0 | 84.28 Neigh | 0.016036 | 0.016036 | 0.016036 | 0.0 | 2.91 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 3.16 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.12 Other | | 0.05246 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 987625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987625 -389.39911 -389.39911 244.43468 300.37988 97.857109 335.06705 -389.39911 0 987700 -389.40024 -389.40024 0.85384039 -18.360313 10.308687 10.613147 -389.40024 0 987800 -389.40025 -389.40025 -1.4133735 -1.8731081 -2.8166026 0.44959004 -389.40025 0 987900 -389.40025 -389.40025 -0.97151833 -2.3271198 0.20148274 -0.78891798 -389.40025 0 988000 -389.40025 -389.40025 -0.037283717 -0.039243399 -0.090732761 0.018125009 -389.40025 0 988054 -389.40025 -389.40025 0.0007189715 -0.0096358804 0.0048296979 0.006963097 -389.40025 0 Loop time of 0.346628 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 = -389.39910907 -389.400246773 -389.400246773 Force two-norm initial, final = 0.562515 2.63862e-05 Force max component initial, final = 0.403199 1.15957e-05 Final line search alpha, max atom move = 1 1.15957e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28051 | 0.28051 | 0.28051 | 0.0 | 80.93 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 6.48 Comm | 0.011255 | 0.011255 | 0.011255 | 0.0 | 3.25 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.12 Other | | 0.0319 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 988054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988054 -389.36672 -389.36672 288.96048 334.21403 83.070267 449.59714 -389.36672 0 988100 -389.36808 -389.36808 8.3996767 -5.3655866 19.226537 11.338079 -389.36808 0 988200 -389.36821 -389.36821 5.2869466 7.4813501 5.8681012 2.5113886 -389.36821 0 988300 -389.36821 -389.36821 3.1144406 4.0084814 3.1382173 2.1966231 -389.36821 0 988400 -389.36821 -389.36821 0.88566975 2.3142077 1.3061063 -0.96330475 -389.36821 0 988500 -389.36821 -389.36821 -0.029845839 -0.20561045 0.12776671 -0.011693785 -389.36821 0 988600 -389.36821 -389.36821 0.076289242 0.091813565 -0.046580838 0.183635 -389.36821 0 988700 -389.36821 -389.36821 0.015989224 -0.044441087 0.068688805 0.023719954 -389.36821 0 988800 -389.36821 -389.36821 0.0087907972 -0.0011474188 0.0023465738 0.025173237 -389.36821 0 988900 -389.36821 -389.36821 6.4268127e-05 -3.1153325e-05 8.5534207e-05 0.0001384235 -389.36821 0 989000 -389.36821 -389.36821 1.722683e-10 -9.880779e-08 -9.8254427e-08 1.9757902e-07 -389.36821 0 989100 -389.36821 -389.36821 -3.6815979e-09 -1.2666633e-08 1.817947e-09 -1.961077e-10 -389.36821 0 989119 -389.36821 -389.36821 -7.2963826e-09 -7.181188e-09 -4.2732949e-09 -1.0434665e-08 -389.36821 0 Loop time of 0.864836 on 1 procs for 1065 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 = -389.366716792 -389.368210324 -389.368210324 Force two-norm initial, final = 0.68794 1.66621e-11 Force max component initial, final = 0.541186 1.25604e-11 Final line search alpha, max atom move = 1 1.25604e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72092 | 0.72092 | 0.72092 | 0.0 | 83.36 Neigh | 0.033808 | 0.033808 | 0.033808 | 0.0 | 3.91 Comm | 0.027128 | 0.027128 | 0.027128 | 0.0 | 3.14 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.12 Other | | 0.08171 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 989119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989119 -389.34217 -389.34217 253.34041 239.03556 49.350403 471.63526 -389.34217 0 989200 -389.34351 -389.34351 17.582415 29.606482 6.3012587 16.839505 -389.34351 0 989300 -389.34352 -389.34352 1.4350234 2.7593457 0.89705207 0.64867236 -389.34352 0 989400 -389.34352 -389.34352 1.8379227 1.8908324 1.3787512 2.2441846 -389.34352 0 989500 -389.34353 -389.34353 0.98651142 -0.40714024 0.07796501 3.2887095 -389.34353 0 989600 -389.34353 -389.34353 0.031148496 -0.035943147 0.064914566 0.06447407 -389.34353 0 989700 -389.34353 -389.34353 -0.072143674 -0.10443047 -0.035056059 -0.076944487 -389.34353 0 989800 -389.34353 -389.34353 0.034490108 0.04420756 0.052898479 0.006364285 -389.34353 0 989900 -389.34353 -389.34353 -6.4259734e-05 -0.00013075154 0.00019538379 -0.00025741145 -389.34353 0 990000 -389.34353 -389.34353 -3.5680766e-07 9.1187959e-07 1.5934507e-06 -3.5757533e-06 -389.34353 0 990100 -389.34353 -389.34353 -6.4837993e-08 -4.4378601e-08 -1.1569458e-07 -3.4440796e-08 -389.34353 0 990131 -389.34353 -389.34353 1.0628514e-08 1.7901496e-08 1.075914e-08 3.224906e-09 -389.34353 0 Loop time of 0.788879 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342174231 -389.343525252 -389.343525252 Force two-norm initial, final = 0.643779 2.70998e-11 Force max component initial, final = 0.567925 2.156e-11 Final line search alpha, max atom move = 1 2.156e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6622 | 0.6622 | 0.6622 | 0.0 | 83.94 Neigh | 0.024335 | 0.024335 | 0.024335 | 0.0 | 3.08 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 3.17 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.12 Other | | 0.07615 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 57 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 : 990131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990131 -389.325 -389.325 174.54877 80.10866 14.199081 429.33856 -389.325 0 990200 -389.32595 -389.32595 -32.820694 -35.343199 -36.311561 -26.807322 -389.32595 0 990300 -389.32597 -389.32597 1.1335765 0.98967396 1.5105314 0.90052414 -389.32597 0 990400 -389.32597 -389.32597 0.019307881 -0.019486067 0.028986279 0.048423431 -389.32597 0 990500 -389.32597 -389.32597 0.39135222 0.42655883 0.43570725 0.31179058 -389.32597 0 990600 -389.32597 -389.32597 -0.0028403537 -0.01318748 -0.0035481516 0.0082145709 -389.32597 0 990700 -389.32597 -389.32597 -8.3155554e-05 -3.6002801e-05 -0.0001325476 -8.0916265e-05 -389.32597 0 990703 -389.32597 -389.32597 -0.00016484307 -0.00014867334 -0.00019738603 -0.00014846984 -389.32597 0 Loop time of 0.442146 on 1 procs for 572 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 = -389.32500039 -389.325969572 -389.325969572 Force two-norm initial, final = 0.528863 3.49699e-07 Force max component initial, final = 0.517162 2.37867e-07 Final line search alpha, max atom move = 1 2.37867e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36025 | 0.36025 | 0.36025 | 0.0 | 81.48 Neigh | 0.024903 | 0.024903 | 0.024903 | 0.0 | 5.63 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 3.42 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.13 Other | | 0.04119 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 990703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990703 -389.31366 -389.31366 85.669547 -86.115494 -22.333523 365.45766 -389.31366 0 990800 -389.31436 -389.31436 0.020819027 5.0861713 4.7369813 -9.7606955 -389.31436 0 990900 -389.31437 -389.31437 0.99704174 -0.27367853 3.4625598 -0.19775609 -389.31437 0 991000 -389.31437 -389.31437 -0.070633507 0.025408138 -0.050197761 -0.1871109 -389.31437 0 991100 -389.31437 -389.31437 -0.0013953948 0.00042761121 -0.0016792218 -0.0029345738 -389.31437 0 991200 -389.31437 -389.31437 0.00018448528 0.00065332982 -0.00090209333 0.00080221935 -389.31437 0 991300 -389.31437 -389.31437 2.4241264e-08 2.84981e-07 -6.9407476e-08 -1.4284973e-07 -389.31437 0 991400 -389.31437 -389.31437 -5.6796223e-09 -4.8627446e-09 -2.5574732e-09 -9.6186492e-09 -389.31437 0 991472 -389.31437 -389.31437 1.3127475e-09 8.5229454e-10 1.0746383e-09 2.0113096e-09 -389.31437 0 Loop time of 0.652553 on 1 procs for 769 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 = -389.313664051 -389.314368748 -389.314368748 Force two-norm initial, final = 0.455099 3.70476e-12 Force max component initial, final = 0.440314 2.42238e-12 Final line search alpha, max atom move = 1 2.42238e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52667 | 0.52667 | 0.52667 | 0.0 | 80.71 Neigh | 0.040849 | 0.040849 | 0.040849 | 0.0 | 6.26 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 3.36 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.06217 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 991472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991472 -389.30724 -389.30724 16.874628 -199.1345 -45.14296 294.90134 -389.30724 0 991500 -389.3077 -389.3077 9.6994347 9.9570033 12.311876 6.8294246 -389.3077 0 991600 -389.30777 -389.30777 -0.35603644 1.3387426 0.17491036 -2.5817623 -389.30777 0 991700 -389.30777 -389.30777 1.1537144 1.283124 1.3721548 0.80586427 -389.30777 0 991800 -389.30777 -389.30777 -0.021571572 0.12162367 0.050437302 -0.23677569 -389.30777 0 991900 -389.30777 -389.30777 0.0032768944 0.030532867 0.035085999 -0.055788183 -389.30777 0 992000 -389.30777 -389.30777 0.0013056145 0.0022258517 0.0023304565 -0.00063946467 -389.30777 0 992100 -389.30777 -389.30777 1.8064108e-05 1.4888718e-05 -8.7624985e-06 4.8066104e-05 -389.30777 0 992200 -389.30777 -389.30777 1.5594549e-06 1.0545616e-06 1.897809e-06 1.725994e-06 -389.30777 0 992300 -389.30777 -389.30777 -6.106607e-08 -5.4782706e-08 -8.2447561e-08 -4.5967944e-08 -389.30777 0 992332 -389.30777 -389.30777 -1.5021668e-09 -1.4523734e-09 -1.6625808e-09 -1.3915461e-09 -389.30777 0 Loop time of 0.834751 on 1 procs for 860 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 = -389.307236696 -389.307770136 -389.307770136 Force two-norm initial, final = 0.43421 6.16468e-12 Force max component initial, final = 0.35535 2.00366e-12 Final line search alpha, max atom move = 1 2.00366e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70568 | 0.70568 | 0.70568 | 0.0 | 84.54 Neigh | 0.022407 | 0.022407 | 0.022407 | 0.0 | 2.68 Comm | 0.03866 | 0.03866 | 0.03866 | 0.0 | 4.63 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.06695 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 992332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992332 -389.307 -389.307 -12.608942 -190.34523 -50.317215 202.83562 -389.307 0 992400 -389.30731 -389.30731 -4.6208215 4.7743746 -8.2930929 -10.343746 -389.30731 0 992500 -389.30732 -389.30732 0.083334302 0.1020424 0.026380733 0.12157978 -389.30732 0 992600 -389.30732 -389.30732 0.015434858 -0.022077064 0.044683885 0.023697754 -389.30732 0 992700 -389.30732 -389.30732 -1.0633782e-05 0.00066638008 -0.00013647423 -0.0005618072 -389.30732 0 992800 -389.30732 -389.30732 1.188663e-07 2.0989572e-06 -1.5219056e-06 -2.2045265e-07 -389.30732 0 992833 -389.30732 -389.30732 2.1196555e-07 -1.1457583e-07 6.8967912e-08 6.8150456e-07 -389.30732 0 Loop time of 0.36847 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306995273 -389.307320454 -389.307320454 Force two-norm initial, final = 0.343476 8.40992e-10 Force max component initial, final = 0.244424 8.20936e-10 Final line search alpha, max atom move = 1 8.20936e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30636 | 0.30636 | 0.30636 | 0.0 | 83.14 Neigh | 0.014818 | 0.014818 | 0.014818 | 0.0 | 4.02 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 3.38 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.13 Other | | 0.0343 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992833 -389.31377 -389.31377 -47.694818 -155.3545 -48.321183 60.591234 -389.31377 0 992900 -389.31405 -389.31405 0.68908151 0.96106282 0.39598751 0.71019421 -389.31405 0 993000 -389.31405 -389.31405 0.11730957 0.13483861 0.034572474 0.18251762 -389.31405 0 993100 -389.31405 -389.31405 0.13228398 0.16953727 0.11105036 0.11626431 -389.31405 0 993200 -389.31405 -389.31405 -0.048790045 -0.047219409 -0.052558406 -0.046592319 -389.31405 0 993224 -389.31405 -389.31405 -7.0643405e-05 8.2443056e-06 2.6360014e-05 -0.00024653453 -389.31405 0 Loop time of 0.303285 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31376763 -389.314047868 -389.314047868 Force two-norm initial, final = 0.217744 2.52846e-06 Force max component initial, final = 0.187209 5.09957e-07 Final line search alpha, max atom move = 1 5.09957e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25681 | 0.25681 | 0.25681 | 0.0 | 84.68 Neigh | 0.0056894 | 0.0056894 | 0.0056894 | 0.0 | 1.88 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 3.32 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.13 Other | | 0.03025 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 993224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993224 -389.32707 -389.32707 -65.82875 -116.36283 -47.944684 -33.178737 -389.32707 0 993300 -389.32742 -389.32742 -6.608075 -14.001369 -5.065001 -0.75785454 -389.32742 0 993400 -389.32743 -389.32743 -0.17217912 -0.42294965 -0.16664517 0.073057443 -389.32743 0 993500 -389.32743 -389.32743 -0.28114907 -0.23788812 0.2945998 -0.9001589 -389.32743 0 993600 -389.32743 -389.32743 0.1428031 0.14346552 0.14659792 0.13834584 -389.32743 0 993700 -389.32743 -389.32743 0.00482886 0.016719496 0.0023558092 -0.0045887254 -389.32743 0 993800 -389.32743 -389.32743 -0.0002522644 -0.00026060125 -0.00014510484 -0.00035108711 -389.32743 0 993900 -389.32743 -389.32743 7.0358017e-07 2.9075606e-07 1.6825273e-06 1.3745716e-07 -389.32743 0 993907 -389.32743 -389.32743 -4.8906772e-07 -6.3395055e-07 -1.5918447e-07 -6.7406815e-07 -389.32743 0 Loop time of 0.530943 on 1 procs for 683 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327073658 -389.327429571 -389.327429571 Force two-norm initial, final = 0.169092 1.14157e-09 Force max component initial, final = 0.140211 8.12135e-10 Final line search alpha, max atom move = 1 8.12135e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44094 | 0.44094 | 0.44094 | 0.0 | 83.05 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 3.67 Comm | 0.018079 | 0.018079 | 0.018079 | 0.0 | 3.41 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.05164 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 43 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 : 993907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993907 -389.34326 -389.34326 -83.391491 -113.40601 -46.870873 -89.89759 -389.34326 0 994000 -389.34365 -389.34365 -1.4608891 -1.1585009 -2.3395906 -0.88457577 -389.34365 0 994100 -389.34366 -389.34366 0.071374149 0.18555172 -0.074744282 0.10331501 -389.34366 0 994200 -389.34366 -389.34366 0.084657747 0.056390301 0.24446165 -0.046878712 -389.34366 0 994300 -389.34366 -389.34366 -0.0019049973 -0.065440589 0.046574345 0.013151251 -389.34366 0 994400 -389.34366 -389.34366 -5.8325944e-05 0.00012993657 -5.7615893e-05 -0.00024729851 -389.34366 0 994500 -389.34366 -389.34366 -2.5816118e-05 -4.0626378e-05 -1.6825965e-05 -1.999601e-05 -389.34366 0 994600 -389.34366 -389.34366 -1.9714537e-05 -2.3966069e-05 -2.5710484e-05 -9.4670566e-06 -389.34366 0 994700 -389.34366 -389.34366 -2.1653805e-08 -2.9547625e-08 2.4092939e-09 -3.7823084e-08 -389.34366 0 994709 -389.34366 -389.34366 4.154269e-09 -3.6314391e-08 -2.5486744e-08 7.4263942e-08 -389.34366 0 Loop time of 0.670399 on 1 procs for 802 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 = -389.343257298 -389.343656494 -389.343656494 Force two-norm initial, final = 0.192704 1.05508e-10 Force max component initial, final = 0.136629 8.94684e-11 Final line search alpha, max atom move = 1 8.94684e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56962 | 0.56962 | 0.56962 | 0.0 | 84.97 Neigh | 0.02322 | 0.02322 | 0.02322 | 0.0 | 3.46 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 3.04 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.11 Other | | 0.05627 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 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 : 994709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994709 -389.35586 -389.35586 -62.292413 -69.380318 -36.918047 -80.578874 -389.35586 0 994800 -389.35607 -389.35607 0.5327888 1.7986751 -0.51489965 0.31459089 -389.35607 0 994900 -389.35607 -389.35607 0.69568621 0.7539714 0.67896469 0.65412254 -389.35607 0 995000 -389.35607 -389.35607 -0.0088172189 -0.14294598 0.18345 -0.066955678 -389.35607 0 995100 -389.35607 -389.35607 0.0002011357 -0.0028334579 0.012768832 -0.0093319669 -389.35607 0 995164 -389.35607 -389.35607 0.016668002 0.01498113 0.022283089 0.012739788 -389.35607 0 Loop time of 0.619841 on 1 procs for 455 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355859079 -389.356066178 -389.356066178 Force two-norm initial, final = 0.141452 3.59933e-05 Force max component initial, final = 0.0970629 2.68373e-05 Final line search alpha, max atom move = 1 2.68373e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52046 | 0.52046 | 0.52046 | 0.0 | 83.97 Neigh | 0.012176 | 0.012176 | 0.012176 | 0.0 | 1.96 Comm | 0.028529 | 0.028529 | 0.028529 | 0.0 | 4.60 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.07 Other | | 0.05813 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 995164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995164 -389.359 -389.359 -0.39071795 30.276608 -23.009331 -8.4394302 -389.359 0 995200 -389.35901 -389.35901 0.086709419 -0.14223915 -0.5441161 0.94648351 -389.35901 0 995300 -389.35901 -389.35901 -0.057021388 -0.06415625 -0.041928299 -0.064979616 -389.35901 0 995400 -389.35901 -389.35901 -3.2005979e-05 -3.1219292e-05 -3.238178e-05 -3.2416866e-05 -389.35901 0 995500 -389.35901 -389.35901 -6.3415006e-08 -5.1034026e-08 -7.275492e-08 -6.6456073e-08 -389.35901 0 995600 -389.35901 -389.35901 -5.6892775e-09 -5.1609671e-09 -7.4494308e-09 -4.4574347e-09 -389.35901 0 995648 -389.35901 -389.35901 1.0061207e-08 9.5201451e-09 1.2944211e-08 7.7192641e-09 -389.35901 0 Loop time of 0.353753 on 1 procs for 484 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 = -389.359004562 -389.359007865 -389.359007865 Force two-norm initial, final = 0.0470448 2.42186e-11 Force max component initial, final = 0.0364656 1.55907e-11 Final line search alpha, max atom move = 1 1.55907e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30517 | 0.30517 | 0.30517 | 0.0 | 86.27 Neigh | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.48 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 3.11 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03533 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 995648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995648 -389.34936 -389.34936 53.382256 112.48995 -16.457003 64.113818 -389.34936 0 995700 -389.3495 -389.3495 -0.87507013 -0.33677962 1.425684 -3.7141147 -389.3495 0 995800 -389.3495 -389.3495 0.47508738 0.47700622 0.83498332 0.1132726 -389.3495 0 995900 -389.3495 -389.3495 0.35618247 0.17256502 0.23855961 0.65742279 -389.3495 0 996000 -389.3495 -389.3495 0.028197697 0.037022917 -0.18887548 0.23644566 -389.3495 0 996100 -389.3495 -389.3495 -0.0076996396 -0.0083255878 -0.0073687622 -0.0074045688 -389.3495 0 996200 -389.3495 -389.3495 -0.00061532227 -0.00011667527 -0.0013591597 -0.00037013186 -389.3495 0 996300 -389.3495 -389.3495 -3.2387421e-06 -3.1708977e-06 -3.1496185e-06 -3.3957101e-06 -389.3495 0 996400 -389.3495 -389.3495 -4.7702235e-08 -6.0475197e-07 1.6761837e-06 -1.2145384e-06 -389.3495 0 996500 -389.3495 -389.3495 5.8128621e-10 1.1312377e-08 3.5312556e-08 -4.4881075e-08 -389.3495 0 996519 -389.3495 -389.3495 -1.6368506e-09 -8.0472057e-10 -1.8948753e-09 -2.210956e-09 -389.3495 0 Loop time of 0.682759 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 = -389.349356205 -389.349504773 -389.349504773 Force two-norm initial, final = 0.160774 7.74149e-12 Force max component initial, final = 0.135484 2.66293e-12 Final line search alpha, max atom move = 1 2.66293e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58232 | 0.58232 | 0.58232 | 0.0 | 85.29 Neigh | 0.0080879 | 0.0080879 | 0.0080879 | 0.0 | 1.18 Comm | 0.02145 | 0.02145 | 0.02145 | 0.0 | 3.14 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.13 Other | | 0.06986 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 996519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996519 -389.32578 -389.32578 95.110612 167.01454 -5.404175 123.72147 -389.32578 0 996600 -389.32637 -389.32637 -8.3899242 -9.6581648 -2.4425507 -13.069057 -389.32637 0 996700 -389.32639 -389.32639 3.9438012 4.6612113 8.5169337 -1.3467415 -389.32639 0 996800 -389.32639 -389.32639 0.77239687 0.38466425 -0.64983522 2.5823616 -389.32639 0 996900 -389.32639 -389.32639 -0.16179863 -0.15255529 -0.18492794 -0.14791267 -389.32639 0 997000 -389.32639 -389.32639 -0.0016652992 0.0071219892 -0.0043327318 -0.0077851551 -389.32639 0 997100 -389.32639 -389.32639 -9.9246928e-06 -0.00025190116 9.2334612e-05 0.00012979247 -389.32639 0 997200 -389.32639 -389.32639 -4.6153607e-06 5.9222547e-06 -2.8685299e-05 8.9169621e-06 -389.32639 0 997228 -389.32639 -389.32639 3.0069708e-06 3.4259334e-06 1.7530487e-06 3.8419301e-06 -389.32639 0 Loop time of 0.616292 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325782426 -389.326394306 -389.326394306 Force two-norm initial, final = 0.260423 6.67982e-09 Force max component initial, final = 0.201176 4.62781e-09 Final line search alpha, max atom move = 1 4.62781e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46846 | 0.46846 | 0.46846 | 0.0 | 76.01 Neigh | 0.069628 | 0.069628 | 0.069628 | 0.0 | 11.30 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 3.54 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.11 Other | | 0.05556 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 167 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 : 997228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997228 -389.28745 -389.28745 123.72388 182.22032 11.266566 177.68476 -389.28745 0 997300 -389.28881 -389.28881 -0.27811825 1.8332352 -1.7977813 -0.86980858 -389.28881 0 997400 -389.28882 -389.28882 -0.00067487172 -0.0021493433 -0.012097003 0.012221731 -389.28882 0 997500 -389.28882 -389.28882 -0.002946614 0.014931465 -0.0072697349 -0.016501572 -389.28882 0 997600 -389.28882 -389.28882 -0.00020232811 -0.00032236393 0.00099213054 -0.0012767509 -389.28882 0 997700 -389.28882 -389.28882 9.5100313e-08 1.9561264e-07 9.9714577e-08 -1.0026279e-08 -389.28882 0 997749 -389.28882 -389.28882 -1.2922646e-10 -1.9996865e-09 -2.7747883e-09 4.3867954e-09 -389.28882 0 Loop time of 0.930656 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 = -389.287453167 -389.288819782 -389.288819782 Force two-norm initial, final = 0.328505 7.89482e-12 Force max component initial, final = 0.219537 5.28523e-12 Final line search alpha, max atom move = 1 5.28523e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79693 | 0.79693 | 0.79693 | 0.0 | 85.63 Neigh | 0.034514 | 0.034514 | 0.034514 | 0.0 | 3.71 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.51 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.07 Other | | 0.07512 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997749 -389.23342 -389.23342 139.01495 156.82978 37.367108 222.84795 -389.23342 0 997800 -389.23589 -389.23589 -12.384882 17.278642 -20.156087 -34.277201 -389.23589 0 997900 -389.23593 -389.23593 -0.53453594 -0.57000384 -0.59536538 -0.4382386 -389.23593 0 998000 -389.23593 -389.23593 -0.029825077 -0.030690931 -0.056950639 -0.0018336621 -389.23593 0 998100 -389.23593 -389.23593 0.0056619148 0.0017452595 0.018412395 -0.0031719102 -389.23593 0 998117 -389.23593 -389.23593 0.0030076855 0.0031226273 0.0028902709 0.0030101583 -389.23593 0 Loop time of 0.630198 on 1 procs for 368 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 = -389.233416747 -389.235930477 -389.235930477 Force two-norm initial, final = 0.372823 6.65973e-06 Force max component initial, final = 0.268551 3.76408e-06 Final line search alpha, max atom move = 1 3.76408e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46744 | 0.46744 | 0.46744 | 0.0 | 74.17 Neigh | 0.037468 | 0.037468 | 0.037468 | 0.0 | 5.95 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 3.46 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.013184 | 0.013184 | 0.013184 | 0.0 | 2.09 Other | | 0.09021 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 998117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998117 -389.16434 -389.16434 108.20565 65.249372 52.028649 207.33894 -389.16434 0 998200 -389.16747 -389.16747 0.020420505 -0.58423652 0.62689872 0.018599319 -389.16747 0 998300 -389.16747 -389.16747 -0.015708246 -0.25481767 0.094031287 0.11366164 -389.16747 0 998400 -389.16747 -389.16747 -0.026874992 -0.031931161 -0.023245569 -0.025448246 -389.16747 0 998500 -389.16747 -389.16747 0.0010367068 0.00085819983 0.0011853113 0.0010666093 -389.16747 0 998600 -389.16747 -389.16747 1.6456833e-08 3.5704956e-08 6.7398161e-08 -5.3732619e-08 -389.16747 0 998696 -389.16747 -389.16747 3.6600241e-09 4.1548971e-09 3.9846874e-09 2.8404876e-09 -389.16747 0 Loop time of 0.579199 on 1 procs for 579 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164336181 -389.167472682 -389.167472682 Force two-norm initial, final = 0.337492 9.05863e-12 Force max component initial, final = 0.249926 5.00993e-12 Final line search alpha, max atom move = 1 5.00993e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44201 | 0.44201 | 0.44201 | 0.0 | 76.31 Neigh | 0.022462 | 0.022462 | 0.022462 | 0.0 | 3.88 Comm | 0.031655 | 0.031655 | 0.031655 | 0.0 | 5.47 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.08239 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 998696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998696 -389.08085 -389.08085 90.846214 -23.181563 68.340689 227.37952 -389.08085 0 998700 -389.08362 -389.08362 -180.4512 -417.14245 -386.6099 262.39875 -389.08362 0 998800 -389.0846 -389.0846 5.0372805 8.697811 4.6344589 1.7795717 -389.0846 0 998900 -389.08461 -389.08461 -0.59713961 -0.49882382 -0.88774462 -0.40485039 -389.08461 0 999000 -389.08461 -389.08461 0.015083417 -0.062129224 0.015507379 0.091872095 -389.08461 0 999100 -389.08461 -389.08461 0.0078198328 0.0058988267 0.0093739904 0.0081866815 -389.08461 0 999200 -389.08461 -389.08461 7.6930802e-07 -3.5655359e-07 1.5617058e-06 1.1027719e-06 -389.08461 0 999300 -389.08461 -389.08461 5.3717582e-09 9.1471385e-09 3.8310216e-09 3.1371145e-09 -389.08461 0 999400 -389.08461 -389.08461 7.9037255e-10 2.5412286e-08 -6.2580589e-09 -1.6783109e-08 -389.08461 0 999471 -389.08461 -389.08461 -8.0949076e-10 -1.3872517e-09 -2.0737336e-09 1.032513e-09 -389.08461 0 Loop time of 0.689328 on 1 procs for 775 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 = -389.080849383 -389.084609753 -389.084609753 Force two-norm initial, final = 0.364867 3.78225e-12 Force max component initial, final = 0.274138 2.50013e-12 Final line search alpha, max atom move = 1 2.50013e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58043 | 0.58043 | 0.58043 | 0.0 | 84.20 Neigh | 0.017771 | 0.017771 | 0.017771 | 0.0 | 2.58 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 3.10 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.13 Other | | 0.0687 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 41 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 : 999471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999471 -388.98787 -388.98787 132.29986 -24.7681 87.81066 333.85701 -388.98787 0 999500 -388.99238 -388.99238 -48.720458 -34.81644 -74.586604 -36.758332 -388.99238 0 999600 -388.99252 -388.99252 -6.7339512 -5.8591176 -4.258005 -10.084731 -388.99252 0 999700 -388.99254 -388.99254 0.98123454 1.0975141 -0.96503299 2.8112225 -388.99254 0 999800 -388.99254 -388.99254 -0.78277825 -0.633744 0.16070012 -1.8752909 -388.99254 0 999900 -388.99254 -388.99254 0.00095707054 0.031557399 0.042081631 -0.070767819 -388.99254 0 1000000 -388.99254 -388.99254 0.0017414238 0.0044042192 0.0026448044 -0.0018247522 -388.99254 0 1000100 -388.99254 -388.99254 4.9703186e-05 8.9222441e-05 -1.3802611e-05 7.3689727e-05 -388.99254 0 1000163 -388.99254 -388.99254 -6.7743184e-08 -2.4073754e-07 -1.1916822e-06 1.2291902e-06 -388.99254 0 Loop time of 0.662991 on 1 procs for 692 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987874386 -388.992540132 -388.992540132 Force two-norm initial, final = 0.482427 2.59449e-09 Force max component initial, final = 0.40259 1.48218e-09 Final line search alpha, max atom move = 1 1.48218e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48722 | 0.48722 | 0.48722 | 0.0 | 73.49 Neigh | 0.091071 | 0.091071 | 0.091071 | 0.0 | 13.74 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 3.60 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.11 Other | | 0.05991 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 212 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 : 1000163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000163 -388.89342 -388.89342 187.95631 19.954203 95.250362 448.66438 -388.89342 0 1000200 -388.89858 -388.89858 -41.903126 -50.278732 -24.294117 -51.13653 -388.89858 0 1000300 -388.89881 -388.89881 -7.5884015 -8.6505837 3.7789417 -17.893562 -388.89881 0 1000400 -388.89885 -388.89885 -2.724774 -5.0700911 -5.8959497 2.7917187 -388.89885 0 1000500 -388.89886 -388.89886 1.7451755 -0.92904969 0.23121324 5.9333629 -388.89886 0 1000600 -388.89886 -388.89886 -0.19809437 -0.2202123 -0.1792783 -0.19479251 -388.89886 0 1000700 -388.89886 -388.89886 0.0020516188 0.0020398185 0.0018462566 0.0022687814 -388.89886 0 1000800 -388.89886 -388.89886 4.0454994e-05 4.041435e-05 4.8521244e-05 3.2429388e-05 -388.89886 0 1000867 -388.89886 -388.89886 -1.2211914e-08 3.5836338e-07 -1.1594119e-06 7.6441277e-07 -388.89886 0 Loop time of 0.768462 on 1 procs for 704 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 = -388.893419226 -388.898859044 -388.898859044 Force two-norm initial, final = 0.605251 2.27944e-09 Force max component initial, final = 0.541192 1.39892e-09 Final line search alpha, max atom move = 1 1.39892e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52019 | 0.52019 | 0.52019 | 0.0 | 67.69 Neigh | 0.13964 | 0.13964 | 0.13964 | 0.0 | 18.17 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 3.64 Output | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.17 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.07857 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 302 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000867 -388.80491 -388.80491 209.44725 44.726597 86.944887 496.67026 -388.80491 0 1000900 -388.81027 -388.81027 -49.401977 -43.094513 -15.371237 -89.74018 -388.81027 0 1001000 -388.81059 -388.81059 -0.064073751 1.9329445 -0.95892483 -1.166241 -388.81059 0 1001100 -388.81059 -388.81059 0.65116793 1.5091349 -0.47774117 0.92211007 -388.81059 0 1001200 -388.81059 -388.81059 0.053573794 0.39109099 -0.10503326 -0.12533635 -388.81059 0 1001300 -388.81059 -388.81059 0.00072439668 -0.012521367 0.0022194632 0.012475094 -388.81059 0 1001400 -388.81059 -388.81059 -0.00045262657 -0.00026736999 -0.00048250414 -0.00060800559 -388.81059 0 1001500 -388.81059 -388.81059 6.880019e-06 2.5518575e-05 7.3629854e-06 -1.2241504e-05 -388.81059 0 1001600 -388.81059 -388.81059 -2.6911425e-07 1.3601221e-05 -6.0303394e-06 -8.3782248e-06 -388.81059 0 1001700 -388.81059 -388.81059 -1.0733501e-08 -8.8491556e-09 -1.0905415e-08 -1.2445932e-08 -388.81059 0 1001754 -388.81059 -388.81059 -2.2377549e-08 -3.279749e-08 -1.6080242e-08 -1.8254913e-08 -388.81059 0 Loop time of 0.752875 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 = -388.804907372 -388.810587681 -388.810587681 Force two-norm initial, final = 0.653988 4.96647e-11 Force max component initial, final = 0.599355 3.9604e-11 Final line search alpha, max atom move = 1 3.9604e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62726 | 0.62726 | 0.62726 | 0.0 | 83.32 Neigh | 0.024964 | 0.024964 | 0.024964 | 0.0 | 3.32 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 3.18 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.13 Other | | 0.07559 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1001754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001754 -388.81807 -388.81807 -119.79637 -33.597008 -108.10401 -217.6881 -388.81807 0 1001800 -388.81863 -388.81863 -5.0844097 2.8434382 -26.915965 8.8192975 -388.81863 0 1001900 -388.81865 -388.81865 0.091592616 -0.39747259 0.248896 0.42335444 -388.81865 0 1002000 -388.81865 -388.81865 1.5770223 1.092251 1.72676 1.9120558 -388.81865 0 1002100 -388.81865 -388.81865 0.1182934 0.36767863 0.15290582 -0.16570424 -388.81865 0 1002200 -388.81865 -388.81865 0.13477781 0.031494277 0.37712186 -0.0042826971 -388.81865 0 1002300 -388.81865 -388.81865 0.0056466714 0.014993968 0.0038016763 -0.00185563 -388.81865 0 1002400 -388.81865 -388.81865 0.00089533613 0.0013128554 -0.00060753327 0.0019806863 -388.81865 0 1002500 -388.81865 -388.81865 4.0689495e-08 -1.1268078e-07 -2.1058699e-08 2.5580796e-07 -388.81865 0 1002600 -388.81865 -388.81865 7.5177619e-09 -1.2370921e-08 3.4576934e-08 3.4727228e-10 -388.81865 0 1002623 -388.81865 -388.81865 -3.9600127e-09 -1.4355736e-09 -6.8209498e-09 -3.6235147e-09 -388.81865 0 Loop time of 0.734316 on 1 procs for 869 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 = -388.818070624 -388.818654854 -388.818654854 Force two-norm initial, final = 0.30082 1.31386e-11 Force max component initial, final = 0.262829 8.23401e-12 Final line search alpha, max atom move = 1 8.23401e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61247 | 0.61247 | 0.61247 | 0.0 | 83.41 Neigh | 0.023 | 0.023 | 0.023 | 0.0 | 3.13 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 3.23 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.12 Other | | 0.07405 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 49 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 : 1002623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002623 -388.73321 -388.73321 181.4258 30.892138 31.492757 481.8925 -388.73321 0 1002700 -388.73873 -388.73873 11.428681 3.5525732 5.595585 25.137884 -388.73873 0 1002800 -388.73889 -388.73889 8.4938047 10.31351 8.586702 6.5812018 -388.73889 0 1002900 -388.73889 -388.73889 0.50305106 0.06074186 -0.62288778 2.0712991 -388.73889 0 1003000 -388.73889 -388.73889 -0.94022849 -0.9771026 -0.93506914 -0.90851374 -388.73889 0 1003100 -388.73889 -388.73889 -4.7299618e-05 0.00010490683 -0.00079853154 0.00055172585 -388.73889 0 1003200 -388.73889 -388.73889 -3.5888521e-06 -1.4472174e-05 -1.5431226e-05 1.9136844e-05 -388.73889 0 1003300 -388.73889 -388.73889 -4.8983496e-06 -5.8595508e-06 -4.3362571e-06 -4.499241e-06 -388.73889 0 1003400 -388.73889 -388.73889 2.4841882e-09 1.5287709e-08 1.0409479e-08 -1.8244624e-08 -388.73889 0 1003500 -388.73889 -388.73889 2.3507723e-09 -6.6256572e-09 7.8894033e-09 5.7885707e-09 -388.73889 0 1003550 -388.73889 -388.73889 3.9007131e-10 1.597512e-10 5.5232674e-10 4.5813598e-10 -388.73889 0 Loop time of 0.822841 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.733212256 -388.738893226 -388.738893226 Force two-norm initial, final = 0.623694 1.26987e-12 Force max component initial, final = 0.581673 6.67066e-13 Final line search alpha, max atom move = 1 6.67066e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63369 | 0.63369 | 0.63369 | 0.0 | 77.01 Neigh | 0.083236 | 0.083236 | 0.083236 | 0.0 | 10.12 Comm | 0.028484 | 0.028484 | 0.028484 | 0.0 | 3.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.11 Other | | 0.07633 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 180 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 : 1003550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003550 -388.6692 -388.6692 226.59993 133.31316 50.068034 496.41859 -388.6692 0 1003600 -388.67591 -388.67591 -30.92763 -47.183035 -20.722217 -24.877639 -388.67591 0 1003700 -388.67622 -388.67622 -0.48373598 -1.7658138 -0.75744879 1.0720547 -388.67622 0 1003800 -388.67623 -388.67623 -0.80336657 -0.90819068 -1.3435179 -0.15839118 -388.67623 0 1003900 -388.67623 -388.67623 -0.0036521187 -0.00155523 -0.0024382684 -0.0069628577 -388.67623 0 1004000 -388.67623 -388.67623 -0.00020629971 -0.0001507991 -6.7650237e-05 -0.00040044979 -388.67623 0 1004100 -388.67623 -388.67623 3.1565068e-07 3.6817004e-07 3.8312812e-07 1.9565387e-07 -388.67623 0 1004164 -388.67623 -388.67623 -1.1859704e-07 -1.6055341e-07 -6.6179874e-08 -1.2905782e-07 -388.67623 0 Loop time of 0.5141 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 = -388.669199543 -388.676228103 -388.676228103 Force two-norm initial, final = 0.658978 2.64008e-10 Force max component initial, final = 0.599549 1.94068e-10 Final line search alpha, max atom move = 1 1.94068e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41587 | 0.41587 | 0.41587 | 0.0 | 80.89 Neigh | 0.030833 | 0.030833 | 0.030833 | 0.0 | 6.00 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 3.31 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.04966 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1004164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004164 -388.62851 -388.62851 250.95614 236.1805 62.319103 454.36882 -388.62851 0 1004200 -388.63534 -388.63534 13.264277 9.258759 23.726808 6.8072625 -388.63534 0 1004300 -388.63632 -388.63632 0.13074881 1.732402 0.67838502 -2.0185406 -388.63632 0 1004400 -388.63634 -388.63634 2.0686187 3.4914675 1.4812513 1.2331373 -388.63634 0 1004500 -388.63634 -388.63634 0.3676716 -0.29046379 0.094613111 1.2988655 -388.63634 0 1004600 -388.63634 -388.63634 -0.12487914 -0.30934751 0.16293228 -0.22822219 -388.63634 0 1004700 -388.63634 -388.63634 -0.57482704 -0.66910548 -0.40286129 -0.65251435 -388.63634 0 1004800 -388.63634 -388.63634 -0.3747655 -0.42837638 -0.33132467 -0.36459545 -388.63634 0 1004900 -388.63634 -388.63634 0.033624877 0.089027701 -0.16180762 0.17365455 -388.63634 0 1005000 -388.63634 -388.63634 0.048902133 0.07688895 0.0096647385 0.060152709 -388.63634 0 1005100 -388.63634 -388.63634 0.00017970412 0.00037841969 2.5071506e-05 0.00013562118 -388.63634 0 1005200 -388.63634 -388.63634 4.4374122e-05 6.3982948e-05 3.3584124e-05 3.5555295e-05 -388.63634 0 1005300 -388.63634 -388.63634 -1.7194826e-08 -5.3387311e-08 4.2335757e-08 -4.0532923e-08 -388.63634 0 1005400 -388.63634 -388.63634 -1.3236443e-08 -2.1311696e-08 -1.0868403e-09 -1.7310793e-08 -388.63634 0 1005500 -388.63634 -388.63634 3.2816284e-09 3.3278701e-09 -3.1906688e-10 6.836082e-09 -388.63634 0 1005510 -388.63634 -388.63634 -6.7987719e-09 -5.4275186e-09 -6.2074708e-09 -8.7613261e-09 -388.63634 0 Loop time of 1.1385 on 1 procs for 1346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628508125 -388.636343634 -388.636343634 Force two-norm initial, final = 0.650536 1.46993e-11 Force max component initial, final = 0.549228 1.05904e-11 Final line search alpha, max atom move = 1 1.05904e-11 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95792 | 0.95792 | 0.95792 | 0.0 | 84.14 Neigh | 0.02701 | 0.02701 | 0.02701 | 0.0 | 2.37 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 3.18 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.03 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.13 Other | | 0.1156 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005510 -388.61219 -388.61219 253.38302 321.82059 68.138997 370.18948 -388.61219 0 1005600 -388.61757 -388.61757 9.4375577 20.93149 29.883191 -22.502008 -388.61757 0 1005700 -388.61783 -388.61783 8.7822532 25.140943 18.018006 -16.812189 -388.61783 0 1005800 -388.61793 -388.61793 2.4387996 10.750507 5.5619701 -8.9960781 -388.61793 0 1005900 -388.61794 -388.61794 0.40076383 -0.29684127 0.041475298 1.4576575 -388.61794 0 1006000 -388.61794 -388.61794 0.016114742 -0.57677969 0.46551997 0.15960395 -388.61794 0 1006087 -388.61794 -388.61794 0.055123647 0.022184276 0.079167601 0.064019063 -388.61794 0 Loop time of 0.668101 on 1 procs for 577 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 = -388.61218531 -388.617944309 -388.617944309 Force two-norm initial, final = 0.616994 0.000151257 Force max component initial, final = 0.447984 9.59209e-05 Final line search alpha, max atom move = 1 9.59209e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41232 | 0.41232 | 0.41232 | 0.0 | 61.72 Neigh | 0.17727 | 0.17727 | 0.17727 | 0.0 | 26.53 Comm | 0.026975 | 0.026975 | 0.026975 | 0.0 | 4.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.11 Other | | 0.05072 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 394 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006087 -388.60884 -388.60884 195.20617 306.57524 45.532283 233.51099 -388.60884 0 1006100 -388.61021 -388.61021 -36.756871 23.013019 -177.59122 44.307586 -388.61021 0 1006200 -388.61107 -388.61107 8.5060562 8.3117825 -2.4096663 19.616052 -388.61107 0 1006300 -388.6111 -388.6111 -3.2279637 -5.1290237 -3.6700609 -0.8848065 -388.6111 0 1006400 -388.6111 -388.6111 2.336685 2.656207 2.6260068 1.7278413 -388.6111 0 1006500 -388.6111 -388.6111 -0.68606333 0.073821735 0.14237159 -2.2743833 -388.6111 0 1006600 -388.6111 -388.6111 -9.7599182e-05 -0.00075413513 0.0017880918 -0.0013267543 -388.6111 0 1006700 -388.6111 -388.6111 -1.543969e-06 -8.0506715e-07 -3.043305e-06 -7.8353487e-07 -388.6111 0 1006800 -388.6111 -388.6111 4.3906092e-06 6.2149473e-06 4.1569567e-06 2.7999236e-06 -388.6111 0 1006900 -388.6111 -388.6111 -8.2285579e-08 1.9028545e-09 -3.0454018e-07 5.5780588e-08 -388.6111 0 1006985 -388.6111 -388.6111 1.1201607e-08 1.3473011e-08 1.3819418e-08 6.312392e-09 -388.6111 0 Loop time of 0.856707 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608838151 -388.611099423 -388.611099423 Force two-norm initial, final = 0.478648 2.49329e-11 Force max component initial, final = 0.371383 1.67552e-11 Final line search alpha, max atom move = 1 1.67552e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64299 | 0.64299 | 0.64299 | 0.0 | 75.05 Neigh | 0.10355 | 0.10355 | 0.10355 | 0.0 | 12.09 Comm | 0.030441 | 0.030441 | 0.030441 | 0.0 | 3.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.11 Other | | 0.0786 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 230 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 : 1006985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006985 -388.60848 -388.60848 123.9086 217.58362 22.308863 131.83333 -388.60848 0 1007000 -388.60892 -388.60892 -9.771181 -6.2275867 -15.845787 -7.2401692 -388.60892 0 1007100 -388.60919 -388.60919 0.28526343 2.1088886 -0.5624587 -0.69063966 -388.60919 0 1007200 -388.6092 -388.6092 -1.2459055 -1.0988151 -1.4188305 -1.2200709 -388.6092 0 1007300 -388.6092 -388.6092 0.26532989 0.72522892 0.31658616 -0.24582541 -388.6092 0 1007400 -388.6092 -388.6092 0.045420391 0.036601036 0.062870505 0.036789631 -388.6092 0 1007500 -388.6092 -388.6092 9.8717884e-06 1.3669338e-05 -2.3364613e-06 1.8282489e-05 -388.6092 0 1007600 -388.6092 -388.6092 9.4830589e-07 1.2719041e-06 1.5214519e-07 1.4208683e-06 -388.6092 0 1007700 -388.6092 -388.6092 -8.2295759e-10 5.5404648e-09 -5.9612741e-09 -2.0480634e-09 -388.6092 0 1007797 -388.6092 -388.6092 -2.650195e-10 2.5323815e-09 -3.4194696e-10 -2.985493e-09 -388.6092 0 Loop time of 0.676252 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608478627 -388.609196044 -388.609196044 Force two-norm initial, final = 0.313383 5.58778e-12 Force max component initial, final = 0.263761 3.61934e-12 Final line search alpha, max atom move = 1 3.61934e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55957 | 0.55957 | 0.55957 | 0.0 | 82.75 Neigh | 0.027752 | 0.027752 | 0.027752 | 0.0 | 4.10 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 3.20 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.12 Other | | 0.0663 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 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 : 1007797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007797 -388.60893 -388.60893 22.096986 51.942325 -3.6706236 18.019257 -388.60893 0 1007800 -388.60893 -388.60893 12.380238 15.702406 9.7554726 11.682835 -388.60893 0 1007900 -388.60895 -388.60895 -0.86059286 -0.91549294 -0.58897559 -1.0773101 -388.60895 0 1008000 -388.60895 -388.60895 -0.087713118 -0.10704022 -0.067094656 -0.089004481 -388.60895 0 1008100 -388.60895 -388.60895 -0.048836867 -0.032483966 -0.040350634 -0.073676 -388.60895 0 1008200 -388.60895 -388.60895 0.00068688766 0.00068550931 0.00066894748 0.00070620618 -388.60895 0 1008300 -388.60895 -388.60895 8.9049744e-06 2.973571e-05 1.2740335e-05 -1.5761122e-05 -388.60895 0 1008400 -388.60895 -388.60895 -8.4915364e-09 9.7892928e-09 -1.6251595e-08 -1.9012307e-08 -388.60895 0 1008500 -388.60895 -388.60895 -3.4231891e-09 -5.0217267e-09 6.2343049e-09 -1.1482145e-08 -388.60895 0 1008600 -388.60895 -388.60895 -1.8830809e-10 6.7548557e-10 -7.4774081e-10 -4.9266904e-10 -388.60895 0 1008700 -388.60895 -388.60895 2.6359972e-10 5.2664685e-10 6.1019109e-10 -3.4603878e-10 -388.60895 0 1008778 -388.60895 -388.60895 9.2491106e-10 5.8192678e-10 8.2208937e-10 1.370717e-09 -388.60895 0 Loop time of 0.791079 on 1 procs for 981 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 = -388.608927419 -388.608946725 -388.608946725 Force two-norm initial, final = 0.0673226 2.28967e-12 Force max component initial, final = 0.0629915 1.66233e-12 Final line search alpha, max atom move = 1 1.66233e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68096 | 0.68096 | 0.68096 | 0.0 | 86.08 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.27 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 3.14 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.13 Other | | 0.08182 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 1008778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008778 -388.60951 -388.60951 -71.055685 -113.69485 -23.206467 -76.26574 -388.60951 0 1008800 -388.60966 -388.60966 -2.4967956 -5.2364364 -5.2412715 2.987321 -388.60966 0 1008900 -388.60973 -388.60973 0.01089924 -0.045809305 0.14339104 -0.064884019 -388.60973 0 1009000 -388.60973 -388.60973 -0.20935008 -0.6143477 0.10325241 -0.11695493 -388.60973 0 1009100 -388.60973 -388.60973 -0.2082788 -0.32868217 -0.1508021 -0.14535211 -388.60973 0 1009200 -388.60973 -388.60973 -0.014727434 -0.015469302 -0.014675564 -0.014037436 -388.60973 0 1009300 -388.60973 -388.60973 2.7246011e-05 -0.00013410055 0.00066579058 -0.000449952 -388.60973 0 1009400 -388.60973 -388.60973 2.8861887e-06 8.0364916e-07 2.5044906e-06 5.3504263e-06 -388.60973 0 1009500 -388.60973 -388.60973 1.6963757e-06 1.7045036e-06 1.9212867e-06 1.4633367e-06 -388.60973 0 1009566 -388.60973 -388.60973 5.2892982e-09 7.4366467e-09 8.9549454e-09 -5.2369754e-10 -388.60973 0 Loop time of 0.618482 on 1 procs for 788 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 = -388.609509489 -388.609732529 -388.609732529 Force two-norm initial, final = 0.170117 5.26414e-11 Force max component initial, final = 0.137889 1.23132e-11 Final line search alpha, max atom move = 1 1.23132e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51558 | 0.51558 | 0.51558 | 0.0 | 83.36 Neigh | 0.02182 | 0.02182 | 0.02182 | 0.0 | 3.53 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 3.36 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.12 Other | | 0.05936 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 1009566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009566 -388.61233 -388.61233 -158.96318 -249.7745 -50.116413 -176.99862 -388.61233 0 1009600 -388.61341 -388.61341 -113.04287 -117.3586 -106.2962 -115.47382 -388.61341 0 1009700 -388.61369 -388.61369 -1.0216295 -7.4581613 4.6638797 -0.27060685 -388.61369 0 1009800 -388.61369 -388.61369 0.27582114 -0.14621075 0.25331796 0.72035619 -388.61369 0 1009900 -388.61369 -388.61369 0.0041960305 -0.0043700942 -0.025917672 0.042875858 -388.61369 0 1010000 -388.61369 -388.61369 -0.00020787306 -0.00018753359 -0.00020079497 -0.00023529061 -388.61369 0 1010100 -388.61369 -388.61369 -2.6263682e-08 -9.2649371e-09 -1.5268987e-08 -5.425712e-08 -388.61369 0 1010200 -388.61369 -388.61369 5.2086603e-09 1.127047e-08 -1.1517954e-09 5.5073065e-09 -388.61369 0 1010288 -388.61369 -388.61369 -2.604294e-09 -1.9532694e-09 -3.5443744e-09 -2.3152383e-09 -388.61369 0 Loop time of 0.567159 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612333491 -388.613694876 -388.613694876 Force two-norm initial, final = 0.381152 6.84981e-12 Force max component initial, final = 0.302853 4.29457e-12 Final line search alpha, max atom move = 1 4.29457e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4715 | 0.4715 | 0.4715 | 0.0 | 83.13 Neigh | 0.021796 | 0.021796 | 0.021796 | 0.0 | 3.84 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 3.33 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.13 Other | | 0.05412 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1010288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010288 -388.62154 -388.62154 -190.00405 -271.26275 -74.323683 -224.42573 -388.62154 0 1010300 -388.62323 -388.62323 -36.506023 -115.29758 0.64120397 5.1383115 -388.62323 0 1010400 -388.62427 -388.62427 9.0531965 1.9579646 6.3896761 18.811949 -388.62427 0 1010500 -388.6243 -388.6243 -4.5264485 -8.0025728 -6.8797187 1.302946 -388.6243 0 1010600 -388.62431 -388.62431 -3.7742084 -2.8909544 -3.0234615 -5.4082094 -388.62431 0 1010700 -388.62431 -388.62431 0.022892182 0.80366505 -0.89058111 0.15559261 -388.62431 0 1010800 -388.62431 -388.62431 0.061943413 0.031816073 0.065456778 0.088557388 -388.62431 0 1010900 -388.62431 -388.62431 0.010800659 -0.016249273 0.011551688 0.037099563 -388.62431 0 1011000 -388.62431 -388.62431 -0.0010164518 0.00025527335 -0.0035105322 0.00020590334 -388.62431 0 1011100 -388.62431 -388.62431 -1.2940391e-06 -1.3600919e-06 -1.5058374e-06 -1.016188e-06 -388.62431 0 1011200 -388.62431 -388.62431 1.7370997e-08 1.3356438e-08 1.2937693e-08 2.5818861e-08 -388.62431 0 1011289 -388.62431 -388.62431 -1.6989532e-11 8.1269388e-09 -3.5532462e-10 -7.8225828e-09 -388.62431 0 Loop time of 0.863167 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621542863 -388.624307806 -388.624307806 Force two-norm initial, final = 0.446226 1.41473e-11 Force max component initial, final = 0.328718 9.8424e-12 Final line search alpha, max atom move = 1 9.8424e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65494 | 0.65494 | 0.65494 | 0.0 | 75.88 Neigh | 0.099931 | 0.099931 | 0.099931 | 0.0 | 11.58 Comm | 0.03122 | 0.03122 | 0.03122 | 0.0 | 3.62 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.12 Other | | 0.07586 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 234 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011289 -388.64243 -388.64243 -204.48391 -227.10011 -98.470582 -287.88104 -388.64243 0 1011300 -388.64535 -388.64535 -75.050773 32.822465 -51.575899 -206.39889 -388.64535 0 1011400 -388.648 -388.648 -61.407734 -26.735846 -32.599423 -124.88793 -388.648 0 1011500 -388.64815 -388.64815 -0.32203041 -1.2126908 -1.6291497 1.8757493 -388.64815 0 1011600 -388.64816 -388.64816 -0.48319056 -1.258394 -0.069608094 -0.12156961 -388.64816 0 1011700 -388.64816 -388.64816 -0.63507049 -1.2645652 -0.44759675 -0.19304957 -388.64816 0 1011800 -388.64816 -388.64816 0.0012102937 0.012032475 -0.0048665079 -0.0035350863 -388.64816 0 1011900 -388.64816 -388.64816 1.8322025e-05 -0.00031992456 0.00021887518 0.00015601546 -388.64816 0 1012000 -388.64816 -388.64816 2.2520604e-07 -4.4064173e-06 -1.0374517e-05 1.5456552e-05 -388.64816 0 1012022 -388.64816 -388.64816 1.1535601e-05 1.1659783e-05 1.2346655e-05 1.0600364e-05 -388.64816 0 Loop time of 0.635818 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642431199 -388.648164043 -388.648164043 Force two-norm initial, final = 0.479796 2.42967e-08 Force max component initial, final = 0.348586 1.49339e-08 Final line search alpha, max atom move = 1 1.49339e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45917 | 0.45917 | 0.45917 | 0.0 | 72.22 Neigh | 0.099456 | 0.099456 | 0.099456 | 0.0 | 15.64 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 3.80 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.05219 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 252 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 : 1012022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012022 -388.68539 -388.68539 -224.08236 -169.90184 -99.681007 -402.66423 -388.68539 0 1012100 -388.69384 -388.69384 6.1616493 -36.754591 -22.987753 78.227292 -388.69384 0 1012200 -388.69448 -388.69448 2.960324 5.0055267 3.3081957 0.56724965 -388.69448 0 1012300 -388.69449 -388.69449 -0.54942068 -0.52884084 -1.6793322 0.55991104 -388.69449 0 1012400 -388.69449 -388.69449 -1.810749 -1.2935824 -2.3449516 -1.7937131 -388.69449 0 1012500 -388.69449 -388.69449 -0.008276292 -0.013424134 0.015972507 -0.027377249 -388.69449 0 1012600 -388.69449 -388.69449 -0.0059840134 -0.006814599 -0.0057645844 -0.0053728567 -388.69449 0 1012700 -388.69449 -388.69449 -0.00049886058 4.656365e-05 -0.0019030108 0.00035986537 -388.69449 0 1012788 -388.69449 -388.69449 -3.4612781e-07 -7.8796843e-07 1.806064e-07 -4.3102142e-07 -388.69449 0 Loop time of 0.670452 on 1 procs for 766 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.685393618 -388.694490676 -388.694490676 Force two-norm initial, final = 0.568553 8.042e-09 Force max component initial, final = 0.487052 1.92239e-09 Final line search alpha, max atom move = 0.5 9.61197e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49245 | 0.49245 | 0.49245 | 0.0 | 73.45 Neigh | 0.095568 | 0.095568 | 0.095568 | 0.0 | 14.25 Comm | 0.024806 | 0.024806 | 0.024806 | 0.0 | 3.70 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.11 Other | | 0.05678 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 246 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012788 -388.75793 -388.75793 -264.45746 -117.69375 -88.215066 -587.46357 -388.75793 0 1012800 -388.76407 -388.76407 -82.612242 142.42869 86.08559 -476.35101 -388.76407 0 1012900 -388.76756 -388.76756 34.476337 -8.3694963 114.8039 -3.0053959 -388.76756 0 1013000 -388.76764 -388.76764 4.7633145 5.6750175 4.6210557 3.9938702 -388.76764 0 1013100 -388.76764 -388.76764 0.31416664 0.30148076 -0.17886197 0.81988113 -388.76764 0 1013200 -388.76764 -388.76764 0.0084820436 -0.023986868 0.0060467536 0.043386246 -388.76764 0 1013250 -388.76764 -388.76764 -0.00022866132 0.0013002127 -3.7164227e-05 -0.0019490324 -388.76764 0 Loop time of 0.427083 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757933257 -388.767642707 -388.767642707 Force two-norm initial, final = 0.760772 1.28824e-05 Force max component initial, final = 0.709696 3.11469e-06 Final line search alpha, max atom move = 1 3.11469e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29925 | 0.29925 | 0.29925 | 0.0 | 70.07 Neigh | 0.076392 | 0.076392 | 0.076392 | 0.0 | 17.89 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 3.85 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.10 Other | | 0.0345 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1013250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013250 -388.8534 -388.8534 -262.19325 -53.611064 -69.437213 -663.53149 -388.8534 0 1013300 -388.86141 -388.86141 -5.0010437 -5.2213177 1.1326884 -10.914502 -388.86141 0 1013400 -388.86199 -388.86199 12.03541 16.381035 11.288506 8.4366888 -388.86199 0 1013500 -388.86201 -388.86201 1.3214944 2.0118922 2.4232698 -0.47067892 -388.86201 0 1013600 -388.86201 -388.86201 0.55422176 1.2590277 0.078154888 0.32548268 -388.86201 0 1013700 -388.86201 -388.86201 0.18783354 0.0050725979 0.20824358 0.35018445 -388.86201 0 1013800 -388.86201 -388.86201 0.0012608694 0.001196492 0.0019111117 0.00067500452 -388.86201 0 1013900 -388.86201 -388.86201 0.00320654 0.0049492997 0.0023996628 0.0022706577 -388.86201 0 1014000 -388.86201 -388.86201 -7.0885598e-06 -1.2917411e-05 -1.5060549e-06 -6.842213e-06 -388.86201 0 1014100 -388.86201 -388.86201 2.290105e-08 1.7446993e-08 3.0490238e-08 2.0765919e-08 -388.86201 0 1014143 -388.86201 -388.86201 1.6187387e-09 3.5476832e-09 -1.0323591e-09 2.3408922e-09 -388.86201 0 Loop time of 0.766134 on 1 procs for 893 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 = -388.853400035 -388.862009538 -388.862009538 Force two-norm initial, final = 0.839794 5.62514e-12 Force max component initial, final = 0.800787 4.27727e-12 Final line search alpha, max atom move = 1 4.27727e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60325 | 0.60325 | 0.60325 | 0.0 | 78.74 Neigh | 0.064368 | 0.064368 | 0.064368 | 0.0 | 8.40 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 3.50 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.12 Other | | 0.07061 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 163 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 : 1014143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014143 -388.96318 -388.96318 -265.00467 -40.857649 -63.786277 -690.37008 -388.96318 0 1014200 -388.97085 -388.97085 39.166617 49.121205 50.363792 18.014856 -388.97085 0 1014300 -388.97119 -388.97119 -10.085911 -9.9172857 -9.5984699 -10.741979 -388.97119 0 1014400 -388.9712 -388.9712 -5.2826441 -4.531854 -5.1363133 -6.179765 -388.9712 0 1014500 -388.9712 -388.9712 -1.2489743 -0.84711126 0.20964043 -3.1094521 -388.9712 0 1014600 -388.9712 -388.9712 0.16887826 -0.0035883567 0.31017437 0.20004878 -388.9712 0 1014700 -388.9712 -388.9712 -0.043600853 -0.19274673 0.047433131 0.014511035 -388.9712 0 1014800 -388.9712 -388.9712 -0.0012061051 0.025727773 -0.042731295 0.013385206 -388.9712 0 1014900 -388.9712 -388.9712 -0.24777196 -0.26795893 -0.229589 -0.24576794 -388.9712 0 1015000 -388.9712 -388.9712 0.00084419519 -0.00047694371 0.0019366975 0.0010728318 -388.9712 0 1015100 -388.9712 -388.9712 9.6513678e-06 -9.150883e-06 4.4337921e-05 -6.2329347e-06 -388.9712 0 1015200 -388.9712 -388.9712 7.4503657e-08 9.220146e-08 8.354273e-08 4.7766782e-08 -388.9712 0 1015300 -388.9712 -388.9712 2.1877912e-09 -3.9421232e-08 8.7812586e-09 3.7203347e-08 -388.9712 0 1015321 -388.9712 -388.9712 1.6434066e-09 2.172904e-08 -2.7260119e-08 1.0461299e-08 -388.9712 0 Loop time of 0.969197 on 1 procs for 1178 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 = -388.963183952 -388.971198656 -388.971198656 Force two-norm initial, final = 0.873762 4.51918e-11 Force max component initial, final = 0.832548 3.28542e-11 Final line search alpha, max atom move = 1 3.28542e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77863 | 0.77863 | 0.77863 | 0.0 | 80.34 Neigh | 0.062993 | 0.062993 | 0.062993 | 0.0 | 6.50 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 3.40 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.03 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.12 Other | | 0.09321 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 148 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 : 1015321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015321 -389.08124 -389.08124 -266.12127 -35.908773 -66.105515 -696.34954 -389.08124 0 1015400 -389.08913 -389.08913 -14.354075 6.2620489 -34.969653 -14.35462 -389.08913 0 1015500 -389.0892 -389.0892 0.014042514 0.31250158 -0.66754284 0.3971688 -389.0892 0 1015600 -389.0892 -389.0892 0.19665366 0.3324055 -0.12855696 0.38611244 -389.0892 0 1015700 -389.0892 -389.0892 -0.036923193 0.69073427 -0.085929403 -0.71557445 -389.0892 0 1015800 -389.0892 -389.0892 -0.29245881 -0.33688968 -0.27562979 -0.26485695 -389.0892 0 1015900 -389.0892 -389.0892 0.0011845631 0.0051077899 -0.01831296 0.01675886 -389.0892 0 1016000 -389.0892 -389.0892 -1.3709193e-06 5.6235101e-05 3.7281069e-05 -9.7628928e-05 -389.0892 0 1016100 -389.0892 -389.0892 -4.1673166e-07 -1.6123369e-06 1.8109866e-06 -1.4488446e-06 -389.0892 0 1016200 -389.0892 -389.0892 -5.0121999e-08 -1.9209552e-08 5.4854943e-08 -1.8601139e-07 -389.0892 0 1016227 -389.0892 -389.0892 -6.2087212e-10 -1.1075736e-09 3.0720902e-09 -3.827133e-09 -389.0892 0 Loop time of 0.714991 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081241202 -389.089198275 -389.089198275 Force two-norm initial, final = 0.88571 8.27722e-12 Force max component initial, final = 0.839259 4.61385e-12 Final line search alpha, max atom move = 1 4.61385e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59727 | 0.59727 | 0.59727 | 0.0 | 83.54 Neigh | 0.024798 | 0.024798 | 0.024798 | 0.0 | 3.47 Comm | 0.022657 | 0.022657 | 0.022657 | 0.0 | 3.17 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.12 Other | | 0.06924 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1016227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016227 -389.20146 -389.20146 -241.13592 -23.407959 -54.092174 -645.90764 -389.20146 0 1016300 -389.20822 -389.20822 -28.763966 -25.763282 -20.568638 -39.959977 -389.20822 0 1016400 -389.20833 -389.20833 -0.01491455 1.8609542 -2.1182752 0.21257736 -389.20833 0 1016500 -389.20833 -389.20833 -0.41028031 -0.1029266 -0.39862253 -0.7292918 -389.20833 0 1016600 -389.20833 -389.20833 -0.016403288 0.050998419 -0.30353373 0.20332545 -389.20833 0 1016694 -389.20833 -389.20833 -0.010988213 -0.011021229 -0.01256965 -0.0093737599 -389.20833 0 Loop time of 0.409803 on 1 procs for 467 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201455027 -389.208326777 -389.208326777 Force two-norm initial, final = 0.825764 2.4008e-05 Force max component initial, final = 0.778082 1.51364e-05 Final line search alpha, max atom move = 1 1.51364e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3276 | 0.3276 | 0.3276 | 0.0 | 79.94 Neigh | 0.029136 | 0.029136 | 0.029136 | 0.0 | 7.11 Comm | 0.013595 | 0.013595 | 0.013595 | 0.0 | 3.32 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.11 Other | | 0.03892 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1016694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016694 -389.31383 -389.31383 -234.7538 -75.905595 -37.996593 -590.35922 -389.31383 0 1016700 -389.31823 -389.31823 -54.169184 -43.425264 -35.54256 -83.539727 -389.31823 0 1016800 -389.3198 -389.3198 -1.8307416 -1.4158733 -2.96186 -1.1144914 -389.3198 0 1016900 -389.3198 -389.3198 0.6758406 0.70122861 0.019039351 1.3072539 -389.3198 0 1017000 -389.3198 -389.3198 -0.40638923 -0.49521453 -0.23300311 -0.49095005 -389.3198 0 1017100 -389.3198 -389.3198 -0.13980736 -0.13256814 -0.14907476 -0.13777918 -389.3198 0 1017200 -389.3198 -389.3198 0.00041191556 0.00052300057 0.00032403166 0.00038871446 -389.3198 0 1017300 -389.3198 -389.3198 1.7578094e-07 2.2750104e-08 1.5078169e-05 -1.4573577e-05 -389.3198 0 1017400 -389.3198 -389.3198 -6.3936166e-09 -2.3985946e-08 -2.3139977e-08 2.7945073e-08 -389.3198 0 1017500 -389.3198 -389.3198 -1.3474619e-08 -1.1584791e-08 -8.2706106e-09 -2.0568454e-08 -389.3198 0 1017501 -389.3198 -389.3198 5.0973258e-09 8.2362467e-09 1.7403562e-08 -1.0347832e-08 -389.3198 0 Loop time of 0.638176 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313830198 -389.319801976 -389.319801976 Force two-norm initial, final = 0.762252 2.69999e-11 Force max component initial, final = 0.710904 2.09496e-11 Final line search alpha, max atom move = 1 2.09496e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52714 | 0.52714 | 0.52714 | 0.0 | 82.60 Neigh | 0.029874 | 0.029874 | 0.029874 | 0.0 | 4.68 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 3.19 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.05985 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1017501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017501 -389.41277 -389.41277 -236.61892 -147.38754 -22.020621 -540.44861 -389.41277 0 1017600 -389.4178 -389.4178 0.5419876 -1.2793311 0.23913967 2.6661542 -389.4178 0 1017700 -389.4178 -389.4178 0.64866231 0.88722837 0.89292588 0.16583267 -389.4178 0 1017800 -389.4178 -389.4178 0.22060357 -0.031662934 0.90762741 -0.21415377 -389.4178 0 1017900 -389.4178 -389.4178 -0.00022455154 -0.0017163847 9.2127876e-05 0.00095060218 -389.4178 0 1018000 -389.4178 -389.4178 -0.00017292099 -0.00017311468 -0.00021268604 -0.00013296225 -389.4178 0 1018100 -389.4178 -389.4178 -2.4844186e-05 -2.4065783e-05 -3.1152104e-05 -1.931467e-05 -389.4178 0 1018119 -389.4178 -389.4178 8.0158914e-08 -3.6012039e-08 -1.3683521e-06 1.6448409e-06 -389.4178 0 Loop time of 0.496848 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412767679 -389.417802248 -389.417802248 Force two-norm initial, final = 0.714827 2.80069e-09 Force max component initial, final = 0.650589 1.98044e-09 Final line search alpha, max atom move = 1 1.98044e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41002 | 0.41002 | 0.41002 | 0.0 | 82.52 Neigh | 0.023079 | 0.023079 | 0.023079 | 0.0 | 4.65 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 3.19 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.12 Other | | 0.04715 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1018119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018119 -389.49285 -389.49285 -176.9173 -162.40505 24.128473 -392.47534 -389.49285 0 1018200 -389.49578 -389.49578 -2.1911884 -23.46042 13.626849 3.2600052 -389.49578 0 1018300 -389.49581 -389.49581 -2.9606011 -3.9738781 -4.3726871 -0.53523806 -389.49581 0 1018400 -389.49581 -389.49581 0.32301995 0.80472728 -0.81398069 0.97831327 -389.49581 0 1018500 -389.49581 -389.49581 -0.16404075 -0.14022403 -0.039829645 -0.31206859 -389.49581 0 1018600 -389.49581 -389.49581 -0.0024345837 -0.0031641286 -0.0051138035 0.00097418106 -389.49581 0 1018700 -389.49581 -389.49581 -6.5131151e-05 -0.00020490975 0.000150728 -0.0001412117 -389.49581 0 1018800 -389.49581 -389.49581 3.0774366e-07 -5.8780359e-06 9.7160784e-06 -2.9148115e-06 -389.49581 0 1018900 -389.49581 -389.49581 4.0943364e-08 5.6893162e-08 4.3511302e-08 2.2425629e-08 -389.49581 0 1019000 -389.49581 -389.49581 7.2311001e-10 5.1963005e-10 4.3252209e-10 1.2171779e-09 -389.49581 0 1019073 -389.49581 -389.49581 1.0715159e-09 -1.0865199e-09 5.0884816e-10 3.7922195e-09 -389.49581 0 Loop time of 0.739459 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492848249 -389.495813233 -389.495813233 Force two-norm initial, final = 0.544352 5.08339e-12 Force max component initial, final = 0.472313 4.56428e-12 Final line search alpha, max atom move = 1 4.56428e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60799 | 0.60799 | 0.60799 | 0.0 | 82.22 Neigh | 0.03869 | 0.03869 | 0.03869 | 0.0 | 5.23 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 3.20 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.12 Other | | 0.06806 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1019073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019073 -389.54784 -389.54784 -109.54214 -160.21705 58.042699 -226.45207 -389.54784 0 1019100 -389.54906 -389.54906 -17.655997 -13.129452 -19.964066 -19.874472 -389.54906 0 1019200 -389.54912 -389.54912 0.48276452 0.78631065 0.11877819 0.54320471 -389.54912 0 1019300 -389.54912 -389.54912 -0.50900155 -0.47062314 -0.61017191 -0.44620962 -389.54912 0 1019400 -389.54912 -389.54912 -0.023260523 -0.19659833 0.073542662 0.0532741 -389.54912 0 1019500 -389.54912 -389.54912 -8.3720235e-05 0.00064537518 0.00078856446 -0.0016851003 -389.54912 0 1019600 -389.54912 -389.54912 -0.00012324238 -0.00013346331 -0.0001407778 -9.5486038e-05 -389.54912 0 1019700 -389.54912 -389.54912 -8.3366722e-06 -7.5881065e-06 -8.9500358e-06 -8.4718744e-06 -389.54912 0 1019800 -389.54912 -389.54912 -7.0773695e-07 -1.5177096e-06 7.9989405e-07 -1.4053953e-06 -389.54912 0 1019900 -389.54912 -389.54912 1.4784471e-08 -1.9267727e-08 3.1540078e-08 3.2081061e-08 -389.54912 0 1020000 -389.54912 -389.54912 1.1835526e-08 2.4797467e-08 1.4719544e-09 9.2371578e-09 -389.54912 0 1020092 -389.54912 -389.54912 -3.8535855e-10 -1.0251904e-09 -4.8771023e-10 3.56825e-10 -389.54912 0 Loop time of 0.769969 on 1 procs for 1019 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547843387 -389.549121345 -389.549121345 Force two-norm initial, final = 0.362206 1.63372e-12 Force max component initial, final = 0.272456 1.23343e-12 Final line search alpha, max atom move = 1 1.23343e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66338 | 0.66338 | 0.66338 | 0.0 | 86.16 Neigh | 0.0068014 | 0.0068014 | 0.0068014 | 0.0 | 0.88 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 3.06 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.12 Other | | 0.07506 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1020092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020092 -389.57743 -389.57743 -26.192179 -104.94315 76.402176 -50.035557 -389.57743 0 1020100 -389.57761 -389.57761 48.811855 31.264705 75.057489 40.11337 -389.57761 0 1020200 -389.57762 -389.57762 -1.1933725 -1.9782175 -1.2406187 -0.36128142 -389.57762 0 1020300 -389.57762 -389.57762 -0.26452793 -0.26677786 -0.12399492 -0.402811 -389.57762 0 1020400 -389.57762 -389.57762 0.020141547 -0.031539971 0.010481557 0.081483057 -389.57762 0 1020500 -389.57762 -389.57762 -0.00058125168 -0.0015232824 -0.0013951844 0.0011747117 -389.57762 0 1020600 -389.57762 -389.57762 1.9122531e-08 -1.1597614e-06 2.985945e-07 9.1853447e-07 -389.57762 0 1020649 -389.57762 -389.57762 -5.0664587e-08 -1.1968664e-07 -9.0237727e-08 5.7930608e-08 -389.57762 0 Loop time of 0.440529 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577433465 -389.577622378 -389.577622378 Force two-norm initial, final = 0.174327 2.03229e-10 Force max component initial, final = 0.126244 1.43995e-10 Final line search alpha, max atom move = 1 1.43995e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37273 | 0.37273 | 0.37273 | 0.0 | 84.61 Neigh | 0.010091 | 0.010091 | 0.010091 | 0.0 | 2.29 Comm | 0.013778 | 0.013778 | 0.013778 | 0.0 | 3.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12 Other | | 0.04329 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1020649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020649 -389.58372 -389.58372 33.982924 -45.940269 87.837283 60.051758 -389.58372 0 1020700 -389.58375 -389.58375 -0.92972265 0.11486507 -2.5309665 -0.37306648 -389.58375 0 1020800 -389.58375 -389.58375 -0.19941364 -0.32438928 -0.23504071 -0.038810926 -389.58375 0 1020900 -389.58375 -389.58375 -0.20030245 -0.14491012 -0.43072685 -0.025270371 -389.58375 0 1021000 -389.58375 -389.58375 -0.080685465 -0.1517941 -0.074670407 -0.015591888 -389.58375 0 1021100 -389.58375 -389.58375 6.072833e-05 7.979503e-05 0.00011225318 -9.8632173e-06 -389.58375 0 1021200 -389.58375 -389.58375 3.7779599e-06 4.8129937e-06 3.921321e-06 2.599565e-06 -389.58375 0 1021300 -389.58375 -389.58375 -3.0639076e-08 -3.3941919e-08 -3.0042908e-08 -2.7932401e-08 -389.58375 0 1021387 -389.58375 -389.58375 -3.9195678e-09 -4.5802366e-09 -1.0118976e-09 -6.1665693e-09 -389.58375 0 Loop time of 0.535543 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.583719323 -389.583748012 -389.583748012 Force two-norm initial, final = 0.139672 9.72151e-12 Force max component initial, final = 0.105662 7.4179e-12 Final line search alpha, max atom move = 1 7.4179e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46039 | 0.46039 | 0.46039 | 0.0 | 85.97 Neigh | 0.0045092 | 0.0045092 | 0.0045092 | 0.0 | 0.84 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 3.14 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.13 Other | | 0.05302 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1021387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021387 -389.56897 -389.56897 74.806727 -5.3197064 92.611146 137.12874 -389.56897 0 1021400 -389.5692 -389.5692 43.177918 36.959988 45.368441 47.205325 -389.5692 0 1021500 -389.56923 -389.56923 0.23649457 0.62031983 0.13823085 -0.049066961 -389.56923 0 1021600 -389.56923 -389.56923 -0.0020502327 -0.018948895 -0.025440373 0.038238569 -389.56923 0 1021700 -389.56923 -389.56923 -0.0093014617 0.0021972586 -0.018502572 -0.011599072 -389.56923 0 1021800 -389.56923 -389.56923 -0.00018851144 0.0054624162 0.00065443737 -0.0066823879 -389.56923 0 1021900 -389.56923 -389.56923 1.313596e-07 6.1074361e-06 -6.7684963e-06 1.055139e-06 -389.56923 0 1022000 -389.56923 -389.56923 2.8886615e-08 -3.6432104e-07 8.4735141e-08 3.6624574e-07 -389.56923 0 1022100 -389.56923 -389.56923 -1.3002005e-08 -1.5175261e-08 -1.2140753e-08 -1.169e-08 -389.56923 0 1022189 -389.56923 -389.56923 -1.2521177e-08 -9.886343e-09 -1.4866343e-08 -1.2810845e-08 -389.56923 0 Loop time of 0.632295 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56897394 -389.569229334 -389.569229334 Force two-norm initial, final = 0.205972 2.8258e-11 Force max component initial, final = 0.164964 1.78843e-11 Final line search alpha, max atom move = 1 1.78843e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53573 | 0.53573 | 0.53573 | 0.0 | 84.73 Neigh | 0.01305 | 0.01305 | 0.01305 | 0.0 | 2.06 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 3.19 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.12 Other | | 0.06242 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022189 -389.53713 -389.53713 61.015659 -35.248838 87.356108 130.93971 -389.53713 0 1022200 -389.53749 -389.53749 -2.2640781 -0.045969181 -4.0288247 -2.7174406 -389.53749 0 1022300 -389.53752 -389.53752 0.033628692 -0.008751053 0.093876269 0.015760859 -389.53752 0 1022400 -389.53752 -389.53752 0.00081988805 0.0019819121 0.0064038659 -0.0059261139 -389.53752 0 1022500 -389.53752 -389.53752 0.00015670439 7.6772292e-05 0.00022320364 0.00017013722 -389.53752 0 1022600 -389.53752 -389.53752 2.9724152e-08 -9.0847339e-06 1.0364663e-05 -1.1907569e-06 -389.53752 0 1022700 -389.53752 -389.53752 4.3905102e-09 -5.2832073e-09 7.7611021e-09 1.0693636e-08 -389.53752 0 1022741 -389.53752 -389.53752 3.9215807e-08 4.5749445e-08 5.2633069e-08 1.9264906e-08 -389.53752 0 Loop time of 0.414341 on 1 procs for 552 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 = -389.537129721 -389.537524027 -389.537524027 Force two-norm initial, final = 0.207338 8.71625e-11 Force max component initial, final = 0.157532 6.33222e-11 Final line search alpha, max atom move = 1 6.33222e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34789 | 0.34789 | 0.34789 | 0.0 | 83.96 Neigh | 0.013444 | 0.013444 | 0.013444 | 0.0 | 3.24 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 3.21 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.11 Other | | 0.03913 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1022741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022741 -389.49455 -389.49455 36.062005 -74.811787 85.762278 97.235525 -389.49455 0 1022800 -389.49497 -389.49497 2.9513969 2.840977 1.1618956 4.8513181 -389.49497 0 1022900 -389.49497 -389.49497 0.68196701 0.91042103 0.75516896 0.38031105 -389.49497 0 1023000 -389.49497 -389.49497 0.6778713 0.81031232 -0.39172037 1.615022 -389.49497 0 1023100 -389.49497 -389.49497 -0.035601382 0.070406301 0.43080125 -0.6080117 -389.49497 0 1023200 -389.49497 -389.49497 -0.0001624213 -0.0009592094 0.0013346922 -0.00086274667 -389.49497 0 1023300 -389.49497 -389.49497 0.0010080616 0.0029616053 -0.0002831482 0.00034572775 -389.49497 0 1023400 -389.49497 -389.49497 3.6917901e-05 1.8796199e-05 6.9190976e-05 2.276653e-05 -389.49497 0 1023500 -389.49497 -389.49497 1.301765e-07 2.9960831e-07 2.3353138e-07 -1.4261018e-07 -389.49497 0 1023554 -389.49497 -389.49497 6.3539007e-09 1.8924382e-08 7.3640146e-09 -7.2266942e-09 -389.49497 0 Loop time of 0.602009 on 1 procs for 813 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 = -389.494547052 -389.494973536 -389.494973536 Force two-norm initial, final = 0.19721 2.69935e-11 Force max component initial, final = 0.116991 2.27729e-11 Final line search alpha, max atom move = 1 2.27729e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51263 | 0.51263 | 0.51263 | 0.0 | 85.15 Neigh | 0.012133 | 0.012133 | 0.012133 | 0.0 | 2.02 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 3.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.05784 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023554 -389.44779 -389.44779 57.500214 -28.081354 84.637458 115.94454 -389.44779 0 1023600 -389.44829 -389.44829 -11.959048 -9.9169512 -15.27663 -10.683563 -389.44829 0 1023700 -389.44829 -389.44829 0.0036623652 0.053110642 -0.0038611776 -0.038262368 -389.44829 0 1023800 -389.44829 -389.44829 -0.0018282237 -0.014824303 -0.0052619622 0.014601594 -389.44829 0 1023900 -389.44829 -389.44829 1.6661307e-05 0.00047495081 0.0001039958 -0.00052896268 -389.44829 0 1024000 -389.44829 -389.44829 2.4133092e-08 -8.1494097e-08 1.7043243e-07 -1.6539062e-08 -389.44829 0 1024100 -389.44829 -389.44829 4.4427512e-10 -2.1914735e-10 -1.110652e-09 2.6626247e-09 -389.44829 0 1024197 -389.44829 -389.44829 1.0994305e-09 4.2582591e-10 1.4750083e-09 1.3974572e-09 -389.44829 0 Loop time of 0.49729 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447794652 -389.44828928 -389.44828928 Force two-norm initial, final = 0.195619 4.49137e-12 Force max component initial, final = 0.139506 1.77479e-12 Final line search alpha, max atom move = 1 1.77479e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42309 | 0.42309 | 0.42309 | 0.0 | 85.08 Neigh | 0.0096443 | 0.0096443 | 0.0096443 | 0.0 | 1.94 Comm | 0.015362 | 0.015362 | 0.015362 | 0.0 | 3.09 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.04844 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1024197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024197 -389.40302 -389.40302 135.71089 111.5689 83.64394 211.91984 -389.40302 0 1024200 -389.40327 -389.40327 379.39708 341.4764 400.13139 396.58345 -389.40327 0 1024300 -389.40374 -389.40374 0.64115728 1.0822414 -0.92689681 1.7681272 -389.40374 0 1024400 -389.40374 -389.40374 -3.7250906 -5.6118918 -3.0539694 -2.5094105 -389.40374 0 1024500 -389.40374 -389.40374 -0.2228671 -1.2380302 0.029204006 0.54022487 -389.40374 0 1024600 -389.40374 -389.40374 -0.010769369 -0.010280969 -0.0066355506 -0.015391589 -389.40374 0 1024700 -389.40374 -389.40374 0.0036575258 0.0033213337 0.0040087465 0.0036424973 -389.40374 0 1024800 -389.40374 -389.40374 3.0819463e-07 2.1338728e-05 -3.3437707e-06 -1.7070373e-05 -389.40374 0 1024900 -389.40374 -389.40374 2.3716215e-09 7.6343697e-08 -1.3147327e-08 -5.6081506e-08 -389.40374 0 1025000 -389.40374 -389.40374 1.7916739e-08 -2.1378987e-08 3.6531747e-08 3.8597456e-08 -389.40374 0 1025100 -389.40374 -389.40374 2.3716601e-09 3.8267884e-09 2.6435913e-09 6.4460072e-10 -389.40374 0 1025149 -389.40374 -389.40374 7.1310601e-10 8.9388519e-10 1.531039e-09 -2.8560612e-10 -389.40374 0 Loop time of 0.731177 on 1 procs for 952 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40302116 -389.403740835 -389.403740835 Force two-norm initial, final = 0.318435 2.37037e-12 Force max component initial, final = 0.255002 1.84275e-12 Final line search alpha, max atom move = 1 1.84275e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61063 | 0.61063 | 0.61063 | 0.0 | 83.51 Neigh | 0.027522 | 0.027522 | 0.027522 | 0.0 | 3.76 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 3.16 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.12 Other | | 0.06887 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1025149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025149 -389.36477 -389.36477 233.07725 271.10792 82.884037 345.23979 -389.36477 0 1025200 -389.36584 -389.36584 2.5389629 -6.0129192 11.623935 2.0058727 -389.36584 0 1025300 -389.36588 -389.36588 -1.0826921 -0.6362765 -1.6546586 -0.95714134 -389.36588 0 1025400 -389.36588 -389.36588 -0.50490921 0.75472593 -1.2931596 -0.97629395 -389.36588 0 1025500 -389.36588 -389.36588 -0.12516692 0.0041140947 -0.2739852 -0.10562966 -389.36588 0 1025600 -389.36588 -389.36588 -0.02174746 0.0027752753 -0.059263177 -0.0087544794 -389.36588 0 1025700 -389.36588 -389.36588 -0.00031610112 0.00012007469 0.00015529572 -0.0012236738 -389.36588 0 1025800 -389.36588 -389.36588 0.00075661247 -0.00031449389 0.00095271641 0.0016316149 -389.36588 0 1025900 -389.36588 -389.36588 7.9026545e-06 2.5690698e-05 -1.7935401e-05 1.5952666e-05 -389.36588 0 1026000 -389.36588 -389.36588 1.4148784e-08 -2.7180129e-08 8.4867985e-08 -1.5241503e-08 -389.36588 0 1026031 -389.36588 -389.36588 3.498097e-10 -3.1067271e-10 -4.9030727e-10 1.8504091e-09 -389.36588 0 Loop time of 0.652042 on 1 procs for 882 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 = -389.364771948 -389.36588106 -389.36588106 Force two-norm initial, final = 0.545711 4.97255e-12 Force max component initial, final = 0.415498 2.22707e-12 Final line search alpha, max atom move = 1 2.22707e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54308 | 0.54308 | 0.54308 | 0.0 | 83.29 Neigh | 0.026543 | 0.026543 | 0.026543 | 0.0 | 4.07 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 3.18 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.11 Other | | 0.06078 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 73 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 : 1026031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026031 -389.33404 -389.33404 271.98778 310.22205 72.587499 433.15378 -389.33404 0 1026100 -389.33534 -389.33534 4.1834279 3.8589265 3.5615997 5.1297575 -389.33534 0 1026200 -389.33537 -389.33537 -0.17508733 1.4501884 0.81608524 -2.7915356 -389.33537 0 1026300 -389.33537 -389.33537 0.30743595 0.23643701 -0.0074137609 0.6932846 -389.33537 0 1026400 -389.33537 -389.33537 0.2056971 0.31540504 0.043145486 0.25854079 -389.33537 0 1026500 -389.33537 -389.33537 0.021192406 0.021465098 0.027896287 0.014215832 -389.33537 0 1026507 -389.33537 -389.33537 -0.00082057059 0.021733427 0.010781775 -0.034976913 -389.33537 0 Loop time of 0.392447 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334038976 -389.335366907 -389.335366907 Force two-norm initial, final = 0.653212 5.14706e-05 Force max component initial, final = 0.521459 4.21076e-05 Final line search alpha, max atom move = 1 4.21076e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31706 | 0.31706 | 0.31706 | 0.0 | 80.79 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 6.43 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 3.27 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.11 Other | | 0.03674 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 63 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 : 1026507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026507 -389.31129 -389.31129 238.74467 222.06343 47.554299 446.61628 -389.31129 0 1026600 -389.31244 -389.31244 -5.9171413 -4.446867 -5.8232478 -7.4813092 -389.31244 0 1026700 -389.31245 -389.31245 -3.1979178 -2.9041172 -4.5554848 -2.1341513 -389.31245 0 1026800 -389.31245 -389.31245 0.084635784 -1.3520568 0.21827168 1.3876925 -389.31245 0 1026900 -389.31245 -389.31245 -0.002655085 0.081477621 -0.041134669 -0.048308207 -389.31245 0 1027000 -389.31245 -389.31245 -0.00072244471 -0.00082202539 -0.0014722939 0.00012698513 -389.31245 0 1027100 -389.31245 -389.31245 -1.2935414e-06 -5.6486772e-06 1.4659004e-06 3.021528e-07 -389.31245 0 1027200 -389.31245 -389.31245 -6.0219786e-07 -5.8164525e-07 -3.3423531e-07 -8.9071301e-07 -389.31245 0 1027300 -389.31245 -389.31245 -5.5972985e-09 -1.3894654e-08 -6.8578396e-09 3.9605981e-09 -389.31245 0 1027400 -389.31245 -389.31245 3.3858501e-09 3.5254101e-09 3.0482699e-09 3.5838701e-09 -389.31245 0 1027463 -389.31245 -389.31245 -2.6892778e-09 -5.8859605e-11 -5.1444489e-09 -2.8645248e-09 -389.31245 0 Loop time of 0.750279 on 1 procs for 956 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311286034 -389.312454052 -389.312454052 Force two-norm initial, final = 0.607417 8.02323e-12 Force max component initial, final = 0.537852 6.19879e-12 Final line search alpha, max atom move = 1 6.19879e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62574 | 0.62574 | 0.62574 | 0.0 | 83.40 Neigh | 0.027973 | 0.027973 | 0.027973 | 0.0 | 3.73 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 3.19 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.12 Other | | 0.07155 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027463 -389.29554 -389.29554 162.32412 64.024171 13.066331 409.88185 -389.29554 0 1027500 -389.29624 -389.29624 17.540303 40.692173 4.6584574 7.2702785 -389.29624 0 1027600 -389.2964 -389.2964 0.20866967 0.66517505 0.372827 -0.41199303 -389.2964 0 1027700 -389.2964 -389.2964 0.15004227 0.4799248 0.059713387 -0.089511383 -389.2964 0 1027800 -389.2964 -389.2964 0.17381173 0.16153256 0.33766037 0.022242264 -389.2964 0 1027900 -389.2964 -389.2964 -0.0094420728 0.087334967 -0.062529052 -0.053132133 -389.2964 0 1028000 -389.2964 -389.2964 0.00030556879 0.0011195699 -0.00019402984 -8.8336441e-06 -389.2964 0 1028100 -389.2964 -389.2964 1.2883941e-05 1.5797653e-05 2.9144932e-06 1.9939676e-05 -389.2964 0 1028200 -389.2964 -389.2964 4.1668123e-09 -1.7235401e-07 9.3224832e-08 9.1629619e-08 -389.2964 0 1028300 -389.2964 -389.2964 -3.0579395e-09 -3.36955e-09 -1.7195919e-09 -4.0846767e-09 -389.2964 0 1028350 -389.2964 -389.2964 1.1722016e-08 2.0392451e-08 -1.0361563e-08 2.5135161e-08 -389.2964 0 Loop time of 0.702751 on 1 procs for 887 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295544842 -389.296401843 -389.296401843 Force two-norm initial, final = 0.50234 4.12676e-11 Force max component initial, final = 0.493763 3.02716e-11 Final line search alpha, max atom move = 1 3.02716e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57293 | 0.57293 | 0.57293 | 0.0 | 81.53 Neigh | 0.037993 | 0.037993 | 0.037993 | 0.0 | 5.41 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 3.44 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.12 Other | | 0.06657 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028350 -389.28574 -389.28574 83.799537 -88.768941 -15.74744 355.91499 -389.28574 0 1028400 -389.28635 -389.28635 -17.181673 -13.266517 -39.915632 1.6371313 -389.28635 0 1028500 -389.28639 -389.28639 -12.55098 -13.890636 -14.799024 -8.9632811 -389.28639 0 1028600 -389.2864 -389.2864 1.5780468 2.2537039 2.2922064 0.18823028 -389.2864 0 1028700 -389.2864 -389.2864 0.98324511 0.8414331 1.0009833 1.1073189 -389.2864 0 1028800 -389.2864 -389.2864 -0.022613907 0.020974359 -0.067454004 -0.021362074 -389.2864 0 1028849 -389.2864 -389.2864 -0.0053229536 -0.016637979 0.018898227 -0.018229109 -389.2864 0 Loop time of 0.40847 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285744362 -389.28639842 -389.28639842 Force two-norm initial, final = 0.444258 3.89347e-05 Force max component initial, final = 0.428842 2.27762e-05 Final line search alpha, max atom move = 1 2.27762e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31591 | 0.31591 | 0.31591 | 0.0 | 77.34 Neigh | 0.040915 | 0.040915 | 0.040915 | 0.0 | 10.02 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 3.63 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.11 Other | | 0.03628 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1028849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028849 -389.28171 -389.28171 33.352042 -169.80111 -29.052711 298.90995 -389.28171 0 1028900 -389.28212 -389.28212 -15.215989 -19.355915 -5.3655122 -20.92654 -389.28212 0 1029000 -389.28218 -389.28218 -6.3584983 -1.8915789 -9.4118655 -7.7720505 -389.28218 0 1029100 -389.28222 -389.28222 16.053161 19.216261 29.328733 -0.38551164 -389.28222 0 1029200 -389.28223 -389.28223 0.70200255 -0.16024189 1.2156799 1.0505696 -389.28223 0 1029300 -389.28223 -389.28223 0.0025677036 0.01581893 -0.0073429285 -0.00077289022 -389.28223 0 1029400 -389.28223 -389.28223 0.006603591 0.0071700754 0.0043531708 0.0082875268 -389.28223 0 1029500 -389.28223 -389.28223 0.00028824118 0.00058147478 -5.8666048e-06 0.00028911536 -389.28223 0 1029600 -389.28223 -389.28223 -3.4065233e-08 1.4356042e-06 6.8570755e-07 -2.2235075e-06 -389.28223 0 1029681 -389.28223 -389.28223 3.1184575e-08 3.4201574e-08 -1.0742458e-07 1.6677673e-07 -389.28223 0 Loop time of 0.671108 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281708611 -389.282227794 -389.282227794 Force two-norm initial, final = 0.417713 2.52251e-10 Force max component initial, final = 0.360199 2.00893e-10 Final line search alpha, max atom move = 1 2.00893e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54127 | 0.54127 | 0.54127 | 0.0 | 80.65 Neigh | 0.043445 | 0.043445 | 0.043445 | 0.0 | 6.47 Comm | 0.023202 | 0.023202 | 0.023202 | 0.0 | 3.46 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.11 Other | | 0.06227 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1029681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029681 -389.28463 -389.28463 3.2998471 -164.3441 -28.861294 203.10494 -389.28463 0 1029700 -389.28489 -389.28489 -8.9133909 -4.9741521 -9.3471551 -12.418866 -389.28489 0 1029800 -389.28494 -389.28494 5.2406347 7.1722392 5.7822697 2.7673954 -389.28494 0 1029900 -389.28495 -389.28495 -0.035121255 0.18431087 0.047536731 -0.33721137 -389.28495 0 1030000 -389.28495 -389.28495 -0.0087792781 0.16067109 0.020072881 -0.20708181 -389.28495 0 1030100 -389.28495 -389.28495 0.0016122054 0.0039224738 -0.00028814944 0.0012022919 -389.28495 0 1030200 -389.28495 -389.28495 7.236562e-06 2.816045e-05 -8.9779395e-06 2.5271751e-06 -389.28495 0 1030300 -389.28495 -389.28495 6.8531774e-09 1.5744317e-08 -1.599087e-08 2.0806085e-08 -389.28495 0 1030390 -389.28495 -389.28495 -3.6799133e-10 8.5615957e-10 -2.0583483e-09 9.8214748e-11 -389.28495 0 Loop time of 0.581807 on 1 procs for 709 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 = -389.284629254 -389.284947075 -389.284947075 Force two-norm initial, final = 0.320067 3.6597e-12 Force max component initial, final = 0.244765 2.48072e-12 Final line search alpha, max atom move = 1 2.48072e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45522 | 0.45522 | 0.45522 | 0.0 | 78.24 Neigh | 0.052366 | 0.052366 | 0.052366 | 0.0 | 9.00 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 3.57 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.11 Other | | 0.05269 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1030390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030390 -389.29449 -389.29449 -35.97895 -142.22928 -26.982957 61.275384 -389.29449 0 1030400 -389.29479 -389.29479 21.224708 -4.0040146 46.507851 21.170288 -389.29479 0 1030500 -389.2948 -389.2948 -0.06063409 -0.036587456 -0.07768113 -0.067633685 -389.2948 0 1030600 -389.2948 -389.2948 -0.0029222615 -0.0024797799 -0.0040392314 -0.0022477731 -389.2948 0 1030700 -389.2948 -389.2948 -1.1018576e-06 -7.6856537e-07 -1.1394e-05 8.8569926e-06 -389.2948 0 1030789 -389.2948 -389.2948 8.0526789e-07 8.1119442e-07 8.6647708e-07 7.3813218e-07 -389.2948 0 Loop time of 0.290542 on 1 procs for 399 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 = -389.294490023 -389.294798388 -389.294798388 Force two-norm initial, final = 0.200031 1.85727e-09 Force max component initial, final = 0.171407 1.04413e-09 Final line search alpha, max atom move = 1 1.04413e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2471 | 0.2471 | 0.2471 | 0.0 | 85.05 Neigh | 0.0050924 | 0.0050924 | 0.0050924 | 0.0 | 1.75 Comm | 0.0096536 | 0.0096536 | 0.0096536 | 0.0 | 3.32 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.13 Other | | 0.02824 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030789 -389.31063 -389.31063 -59.242396 -117.79534 -29.238164 -30.693679 -389.31063 0 1030800 -389.31099 -389.31099 -2.1658085 -1.6089848 -2.6303739 -2.2580669 -389.31099 0 1030900 -389.31103 -389.31103 -0.0012552408 0.011872956 0.037589604 -0.053228283 -389.31103 0 1031000 -389.31103 -389.31103 0.00012508838 -0.03387649 0.025070469 0.009181286 -389.31103 0 1031100 -389.31103 -389.31103 0.00035648597 -8.3671105e-05 0.00058235197 0.00057077706 -389.31103 0 1031134 -389.31103 -389.31103 0.00014387233 2.0854167e-06 0.00025726512 0.00017226645 -389.31103 0 Loop time of 0.260461 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310633293 -389.31102756 -389.31102756 Force two-norm initial, final = 0.16511 3.76969e-07 Force max component initial, final = 0.141951 3.09962e-07 Final line search alpha, max atom move = 1 3.09962e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22215 | 0.22215 | 0.22215 | 0.0 | 85.29 Neigh | 0.0037384 | 0.0037384 | 0.0037384 | 0.0 | 1.44 Comm | 0.0086331 | 0.0086331 | 0.0086331 | 0.0 | 3.31 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.12 Other | | 0.02555 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1031134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031134 -389.32911 -389.32911 -74.50351 -112.19708 -27.357737 -83.955713 -389.32911 0 1031200 -389.32951 -389.32951 -0.11858299 -0.14822331 0.034810977 -0.24233662 -389.32951 0 1031300 -389.32951 -389.32951 0.23120328 0.28822393 0.18397403 0.22141188 -389.32951 0 1031400 -389.32951 -389.32951 0.12373076 0.15836928 0.10011582 0.11270717 -389.32951 0 1031500 -389.32951 -389.32951 -0.0035359647 0.034390297 -0.046493155 0.001494964 -389.32951 0 1031600 -389.32951 -389.32951 0.000353291 0.00026874149 0.00033122477 0.00045990674 -389.32951 0 1031700 -389.32951 -389.32951 -3.0061962e-09 -2.5170547e-08 -6.7719011e-09 2.2923859e-08 -389.32951 0 1031800 -389.32951 -389.32951 9.7165967e-09 -1.2822942e-08 9.2182179e-09 3.2754514e-08 -389.32951 0 1031900 -389.32951 -389.32951 5.3516513e-09 8.366154e-09 -4.844129e-10 8.1732127e-09 -389.32951 0 1031903 -389.32951 -389.32951 2.7571141e-08 2.533225e-08 3.4233027e-08 2.3148147e-08 -389.32951 0 Loop time of 0.597661 on 1 procs for 769 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329105994 -389.329509685 -389.329509685 Force two-norm initial, final = 0.182556 5.88405e-11 Force max component initial, final = 0.135187 4.12381e-11 Final line search alpha, max atom move = 1 4.12381e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49897 | 0.49897 | 0.49897 | 0.0 | 83.49 Neigh | 0.018236 | 0.018236 | 0.018236 | 0.0 | 3.05 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 3.39 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.04 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.12 Other | | 0.05924 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 42 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 : 1031903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031903 -389.34388 -389.34388 -56.474064 -67.559031 -23.011272 -78.851889 -389.34388 0 1032000 -389.3441 -389.3441 -2.3280533 -2.5539847 -2.4845195 -1.9456556 -389.3441 0 1032100 -389.3441 -389.3441 -3.2912248 -3.9878984 -3.049087 -2.8366889 -389.3441 0 1032200 -389.3441 -389.3441 0.26769305 0.24072256 0.12024765 0.44210895 -389.3441 0 1032300 -389.3441 -389.3441 0.00023674789 0.002323073 0.00066947687 -0.0022823062 -389.3441 0 1032400 -389.3441 -389.3441 -1.1996191e-06 5.112766e-06 -4.7870215e-05 3.9158592e-05 -389.3441 0 1032500 -389.3441 -389.3441 -3.9923888e-07 -4.7730879e-07 -1.4812318e-07 -5.7228466e-07 -389.3441 0 1032600 -389.3441 -389.3441 -4.1899379e-10 -5.8597547e-09 -3.1007375e-09 7.7035108e-09 -389.3441 0 1032647 -389.3441 -389.3441 4.3394691e-08 7.1644017e-08 2.7816097e-08 3.0723958e-08 -389.3441 0 Loop time of 0.559243 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343882683 -389.344099225 -389.344099225 Force two-norm initial, final = 0.13469 1.00248e-10 Force max component initial, final = 0.0949943 8.63032e-11 Final line search alpha, max atom move = 1 8.63032e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46479 | 0.46479 | 0.46479 | 0.0 | 83.11 Neigh | 0.021676 | 0.021676 | 0.021676 | 0.0 | 3.88 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 3.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.12 Other | | 0.0529 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 1032647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032647 -389.34993 -389.34993 -7.7470009 28.056714 -26.535875 -24.761842 -389.34993 0 1032700 -389.34994 -389.34994 0.29085719 -0.95984009 2.3058242 -0.47341249 -389.34994 0 1032800 -389.34994 -389.34994 0.0020541492 0.0023038664 -0.0038532085 0.0077117897 -389.34994 0 1032900 -389.34994 -389.34994 0.00027235533 -0.00093189056 -0.00032875209 0.0020777086 -389.34994 0 1033000 -389.34994 -389.34994 2.1352342e-07 1.4818842e-06 -2.1222595e-05 2.0381281e-05 -389.34994 0 1033100 -389.34994 -389.34994 -2.6541695e-08 -4.8997939e-08 4.6625871e-07 -4.9688586e-07 -389.34994 0 1033200 -389.34994 -389.34994 -1.6354302e-09 -5.5895749e-09 6.9532383e-10 -1.2039703e-11 -389.34994 0 1033253 -389.34994 -389.34994 -2.5702599e-09 -2.7610107e-09 -2.6707756e-09 -2.2789934e-09 -389.34994 0 Loop time of 0.438345 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349925183 -389.349940737 -389.349940737 Force two-norm initial, final = 0.0560376 6.31659e-12 Force max component initial, final = 0.0337962 3.32554e-12 Final line search alpha, max atom move = 1 3.32554e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37812 | 0.37812 | 0.37812 | 0.0 | 86.26 Neigh | 0.0024192 | 0.0024192 | 0.0024192 | 0.0 | 0.55 Comm | 0.013606 | 0.013606 | 0.013606 | 0.0 | 3.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.13 Other | | 0.04351 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1033253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033253 -389.34408 -389.34408 41.572164 107.92782 -22.741765 39.530436 -389.34408 0 1033300 -389.34417 -389.34417 -1.4439915 -1.3625205 -1.9450315 -1.0244225 -389.34417 0 1033400 -389.34417 -389.34417 -0.49358082 -0.75924727 -0.36188727 -0.35960792 -389.34417 0 1033500 -389.34417 -389.34417 0.22067999 0.36086808 -0.29509295 0.59626485 -389.34417 0 1033600 -389.34417 -389.34417 0.025711729 0.066635072 -0.047827989 0.058328103 -389.34417 0 1033700 -389.34417 -389.34417 0.0093726836 0.0086453985 0.0097908618 0.0096817906 -389.34417 0 1033800 -389.34417 -389.34417 2.7058502e-05 -7.8586803e-05 1.4964345e-05 0.00014479796 -389.34417 0 1033900 -389.34417 -389.34417 1.5401212e-09 -9.5654946e-08 4.3771179e-08 5.6504131e-08 -389.34417 0 1034000 -389.34417 -389.34417 -5.7289838e-09 -7.1709721e-09 -1.0587432e-08 5.714524e-10 -389.34417 0 1034012 -389.34417 -389.34417 1.8927157e-08 1.2047058e-08 1.3843186e-08 3.0891226e-08 -389.34417 0 Loop time of 0.55731 on 1 procs for 759 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 = -389.344084274 -389.344171447 -389.344171447 Force two-norm initial, final = 0.143635 4.47115e-11 Force max component initial, final = 0.130003 3.72108e-11 Final line search alpha, max atom move = 1 3.72108e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48234 | 0.48234 | 0.48234 | 0.0 | 86.55 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.13 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 3.13 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.13 Other | | 0.05596 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1034012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034012 -389.3246 -389.3246 76.430024 156.30265 -16.370015 89.357437 -389.3246 0 1034100 -389.32503 -389.32503 -1.9479146 6.789989 2.5474005 -15.181133 -389.32503 0 1034200 -389.32503 -389.32503 -0.14497893 0.71995158 0.8507635 -2.0056519 -389.32503 0 1034300 -389.32503 -389.32503 -0.45893916 -0.6785466 -0.68544311 -0.012827785 -389.32503 0 1034400 -389.32503 -389.32503 -0.014338627 0.0015207944 -0.013522506 -0.03101417 -389.32503 0 1034500 -389.32503 -389.32503 -0.0017056665 0.003683789 -0.0084670176 -0.000333771 -389.32503 0 1034600 -389.32503 -389.32503 0.00074329827 0.00075035015 0.00074598631 0.00073355836 -389.32503 0 1034700 -389.32503 -389.32503 -4.8943606e-06 -0.00014670016 0.00017499922 -4.298215e-05 -389.32503 0 1034800 -389.32503 -389.32503 -1.242721e-07 -5.9009049e-08 -8.4342472e-08 -2.2946478e-07 -389.32503 0 1034852 -389.32503 -389.32503 -1.4630462e-09 -4.8975286e-08 -2.0082736e-07 2.454135e-07 -389.32503 0 Loop time of 0.681954 on 1 procs for 840 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 = -389.324597906 -389.325034792 -389.325034792 Force two-norm initial, final = 0.226602 3.89901e-10 Force max component initial, final = 0.188288 2.95643e-10 Final line search alpha, max atom move = 1 2.95643e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54783 | 0.54783 | 0.54783 | 0.0 | 80.33 Neigh | 0.045236 | 0.045236 | 0.045236 | 0.0 | 6.63 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 3.31 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.12 Other | | 0.06533 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1034852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034852 -389.28986 -389.28986 103.34714 172.62055 2.0227112 135.39817 -389.28986 0 1034900 -389.2909 -389.2909 -2.8379543 -10.56725 1.5473376 0.5060495 -389.2909 0 1035000 -389.29093 -389.29093 0.12915886 1.0489142 -0.56701926 -0.094418302 -389.29093 0 1035100 -389.29093 -389.29093 0.00045294569 0.032360127 0.017120184 -0.048121474 -389.29093 0 1035200 -389.29093 -389.29093 -0.00011971686 -0.00011830414 -6.9203856e-05 -0.00017164257 -389.29093 0 1035300 -389.29093 -389.29093 4.3008768e-06 -4.0445615e-05 3.492087e-05 1.8427376e-05 -389.29093 0 1035400 -389.29093 -389.29093 3.3554443e-07 -2.4146122e-06 2.5349963e-06 8.8624921e-07 -389.29093 0 1035500 -389.29093 -389.29093 -4.0334591e-10 -6.1175537e-10 1.7730638e-09 -2.3713461e-09 -389.29093 0 1035577 -389.29093 -389.29093 -8.1895326e-10 -8.3372231e-10 -2.0268768e-10 -1.4204498e-09 -389.29093 0 Loop time of 0.542338 on 1 procs for 725 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 = -389.289859456 -389.290929974 -389.290929974 Force two-norm initial, final = 0.284852 6.38762e-12 Force max component initial, final = 0.207979 1.71147e-12 Final line search alpha, max atom move = 1 1.71147e-12 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4623 | 0.4623 | 0.4623 | 0.0 | 85.24 Neigh | 0.0081134 | 0.0081134 | 0.0081134 | 0.0 | 1.50 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 3.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.05388 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1035577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035577 -389.23868 -389.23868 124.24827 152.04501 32.381827 188.31799 -389.23868 0 1035600 -389.24069 -389.24069 6.1972551 11.932787 24.418431 -17.759453 -389.24069 0 1035700 -389.2408 -389.2408 5.0114962 6.400195 11.118077 -2.4837837 -389.2408 0 1035800 -389.24081 -389.24081 -0.19094925 -0.072818206 -0.070890404 -0.42913915 -389.24081 0 1035900 -389.24081 -389.24081 -0.042730887 -0.07186538 -0.097536432 0.04120915 -389.24081 0 1036000 -389.24081 -389.24081 -0.031889134 -0.0062664596 -0.042179749 -0.047221194 -389.24081 0 1036100 -389.24081 -389.24081 -2.0469271e-07 -1.5265251e-05 1.5900329e-05 -1.2491559e-06 -389.24081 0 1036200 -389.24081 -389.24081 2.5269024e-06 2.2869099e-06 2.7934942e-06 2.5003031e-06 -389.24081 0 1036286 -389.24081 -389.24081 -3.2674065e-09 -1.4663776e-09 -5.0181573e-09 -3.3176847e-09 -389.24081 0 Loop time of 0.608216 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238679631 -389.240813894 -389.240813894 Force two-norm initial, final = 0.335095 1.12195e-11 Force max component initial, final = 0.226939 6.04848e-12 Final line search alpha, max atom move = 1 6.04848e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4595 | 0.4595 | 0.4595 | 0.0 | 75.55 Neigh | 0.071814 | 0.071814 | 0.071814 | 0.0 | 11.81 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 3.53 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.11 Other | | 0.05463 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 171 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 : 1036286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036286 -389.17136 -389.17136 99.341418 71.802832 45.152084 181.06934 -389.17136 0 1036300 -389.17396 -389.17396 -2.7577807 -0.46124615 0.30156295 -8.113659 -389.17396 0 1036400 -389.17407 -389.17407 0.87132941 4.2618024 -6.3997388 4.7519247 -389.17407 0 1036500 -389.17407 -389.17407 -0.21548338 -0.37156863 -0.24562802 -0.029253498 -389.17407 0 1036600 -389.17407 -389.17407 0.67761451 0.83946988 1.0552935 0.13808019 -389.17407 0 1036700 -389.17407 -389.17407 0.00020335902 -0.00042005193 0.0010639134 -3.3784438e-05 -389.17407 0 1036713 -389.17407 -389.17407 -0.00029242003 0.0029235048 -0.0012278696 -0.0025728952 -389.17407 0 Loop time of 0.331886 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171355793 -389.174070665 -389.174070665 Force two-norm initial, final = 0.307955 6.2187e-06 Force max component initial, final = 0.218253 3.52481e-06 Final line search alpha, max atom move = 1 3.52481e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26506 | 0.26506 | 0.26506 | 0.0 | 79.86 Neigh | 0.02424 | 0.02424 | 0.02424 | 0.0 | 7.30 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 3.40 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.03083 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1036713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036713 -389.08836 -389.08836 78.990283 -22.01744 51.389718 207.59857 -389.08836 0 1036800 -389.0917 -389.0917 -1.5285326 -5.3673019 -2.150308 2.932012 -389.0917 0 1036900 -389.0917 -389.0917 0.07236565 -0.16906292 0.25039579 0.13576408 -389.0917 0 1037000 -389.0917 -389.0917 0.11407658 0.10716488 0.11198998 0.12307487 -389.0917 0 1037100 -389.0917 -389.0917 -0.040736702 -0.066445673 -0.025997102 -0.029767332 -389.0917 0 1037200 -389.0917 -389.0917 3.8963411e-06 3.7995857e-05 6.4549182e-05 -9.0856015e-05 -389.0917 0 1037300 -389.0917 -389.0917 2.6574227e-06 2.8640517e-06 2.6579502e-06 2.4502663e-06 -389.0917 0 1037332 -389.0917 -389.0917 -2.5493509e-07 -2.5101864e-07 -1.6679734e-07 -3.469893e-07 -389.0917 0 Loop time of 0.49643 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08835838 -389.091698896 -389.091698896 Force two-norm initial, final = 0.336332 5.55032e-10 Force max component initial, final = 0.250275 4.18311e-10 Final line search alpha, max atom move = 1 4.18311e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40866 | 0.40866 | 0.40866 | 0.0 | 82.32 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 4.50 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 3.24 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04863 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 55 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 : 1037332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037332 -388.99485 -388.99485 111.76528 -36.662459 55.975337 315.98295 -388.99485 0 1037400 -388.99922 -388.99922 -1.4623051 0.16537304 -5.1829659 0.6306777 -388.99922 0 1037500 -388.99923 -388.99923 0.75187948 1.308931 0.14761771 0.79908975 -388.99923 0 1037600 -388.99923 -388.99923 0.71296005 1.1962047 0.78518113 0.15749432 -388.99923 0 1037700 -388.99923 -388.99923 -0.00061169319 0.01318343 -0.00028816229 -0.014730347 -388.99923 0 1037800 -388.99923 -388.99923 1.5281745e-05 0.00011950134 0.00015843444 -0.00023209055 -388.99923 0 1037900 -388.99923 -388.99923 -1.4560073e-06 -7.4887297e-06 9.0919138e-06 -5.971206e-06 -388.99923 0 1038000 -388.99923 -388.99923 5.4300599e-10 -3.109293e-08 -1.4925202e-08 4.7647149e-08 -388.99923 0 1038100 -388.99923 -388.99923 -2.5626858e-08 -3.2801979e-08 -1.6745442e-08 -2.7333151e-08 -388.99923 0 1038191 -388.99923 -388.99923 -6.4047285e-10 -1.7921346e-10 -1.174837e-09 -5.6736809e-10 -388.99923 0 Loop time of 0.658618 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 = -388.994853035 -388.999234241 -388.999234241 Force two-norm initial, final = 0.455693 2.76866e-12 Force max component initial, final = 0.381004 1.4167e-12 Final line search alpha, max atom move = 1 1.4167e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55078 | 0.55078 | 0.55078 | 0.0 | 83.63 Neigh | 0.021469 | 0.021469 | 0.021469 | 0.0 | 3.26 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 3.22 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.13 Other | | 0.06414 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1038191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038191 -388.89951 -388.89951 149.26021 -12.729962 45.880246 414.63035 -388.89951 0 1038200 -388.90365 -388.90365 14.652553 53.025566 46.965351 -56.033259 -388.90365 0 1038300 -388.90445 -388.90445 -0.23926003 0.76507162 -3.0074162 1.5245645 -388.90445 0 1038400 -388.90446 -388.90446 -0.36502913 -0.50480728 0.37004493 -0.96032506 -388.90446 0 1038500 -388.90446 -388.90446 0.0047785983 0.0059012297 7.0271468e-05 0.0083642936 -388.90446 0 1038600 -388.90446 -388.90446 -8.3221848e-05 -8.4581016e-05 -8.4452418e-05 -8.0632111e-05 -388.90446 0 1038700 -388.90446 -388.90446 6.7552805e-09 -3.9545697e-08 1.9139359e-08 4.067218e-08 -388.90446 0 1038761 -388.90446 -388.90446 1.3511607e-08 1.9689127e-08 3.4118758e-09 1.7433818e-08 -388.90446 0 Loop time of 0.443699 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 = -388.899507683 -388.904455069 -388.904455069 Force two-norm initial, final = 0.556409 3.21751e-11 Force max component initial, final = 0.500079 2.37604e-11 Final line search alpha, max atom move = 1 2.37604e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36587 | 0.36587 | 0.36587 | 0.0 | 82.46 Neigh | 0.020072 | 0.020072 | 0.020072 | 0.0 | 4.52 Comm | 0.014452 | 0.014452 | 0.014452 | 0.0 | 3.26 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.12 Other | | 0.04267 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038761 -388.80903 -388.80903 170.99624 6.6235777 32.432962 473.93217 -388.80903 0 1038800 -388.81419 -388.81419 -24.71354 31.154369 -12.722666 -92.572324 -388.81419 0 1038900 -388.8144 -388.8144 -0.37490149 -0.57423162 -0.05962475 -0.49084809 -388.8144 0 1039000 -388.8144 -388.8144 0.013049893 -0.14737486 0.18492721 0.0015973261 -388.8144 0 1039100 -388.8144 -388.8144 0.00060411016 0.00052124522 0.00039485437 0.00089623089 -388.8144 0 1039200 -388.8144 -388.8144 -2.1959491e-06 6.5347148e-07 -6.7763369e-06 -4.6498187e-07 -388.8144 0 1039300 -388.8144 -388.8144 3.2883751e-09 -4.5373339e-09 -4.9569587e-09 1.9359418e-08 -388.8144 0 1039400 -388.8144 -388.8144 1.1379367e-09 7.9935523e-09 3.5695152e-09 -8.1492575e-09 -388.8144 0 1039418 -388.8144 -388.8144 -5.6651221e-09 -7.9961161e-09 -5.8659191e-09 -3.1333312e-09 -388.8144 0 Loop time of 0.533876 on 1 procs for 657 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 = -388.809025932 -388.814399323 -388.814399323 Force two-norm initial, final = 0.61722 1.35669e-11 Force max component initial, final = 0.571811 9.65358e-12 Final line search alpha, max atom move = 1 9.65358e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43319 | 0.43319 | 0.43319 | 0.0 | 81.14 Neigh | 0.031819 | 0.031819 | 0.031819 | 0.0 | 5.96 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.27 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.12 Other | | 0.05062 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039418 -388.82711 -388.82711 -142.90992 -43.993722 -111.86058 -272.87545 -388.82711 0 1039500 -388.828 -388.828 18.5558 26.261479 19.83453 9.5713919 -388.828 0 1039600 -388.82805 -388.82805 -3.0377017 -1.9066843 -0.87350202 -6.3329189 -388.82805 0 1039700 -388.82805 -388.82805 -0.16497947 -1.0781224 -1.7548831 2.3380671 -388.82805 0 1039800 -388.82805 -388.82805 0.11003752 0.019081274 0.19271669 0.11831461 -388.82805 0 1039900 -388.82805 -388.82805 0.018491812 0.015496029 0.02039297 0.019586436 -388.82805 0 1040000 -388.82805 -388.82805 0.00041458497 0.00045871505 0.00068092106 0.00010411879 -388.82805 0 1040100 -388.82805 -388.82805 5.7365873e-06 7.3545118e-06 1.7270279e-06 8.1282222e-06 -388.82805 0 1040200 -388.82805 -388.82805 -2.4291601e-08 2.4618544e-07 -1.1308025e-07 -2.0597999e-07 -388.82805 0 1040244 -388.82805 -388.82805 -5.2058093e-09 -2.0663635e-08 2.4590339e-08 -1.9544132e-08 -388.82805 0 Loop time of 0.745225 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.827105947 -388.828051755 -388.828051755 Force two-norm initial, final = 0.36619 5.9943e-11 Force max component initial, final = 0.329385 2.9676e-11 Final line search alpha, max atom move = 1 2.9676e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53589 | 0.53589 | 0.53589 | 0.0 | 71.91 Neigh | 0.11849 | 0.11849 | 0.11849 | 0.0 | 15.90 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 3.64 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.11 Other | | 0.06277 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 278 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040244 -388.7412 -388.7412 168.64896 23.279389 -2.4855 485.153 -388.7412 0 1040300 -388.74672 -388.74672 -46.063023 -46.258991 -50.32971 -41.600369 -388.74672 0 1040400 -388.74692 -388.74692 -4.7256039 -9.2521395 -1.746983 -3.1776892 -388.74692 0 1040500 -388.74692 -388.74692 0.84859576 2.9326798 0.34624013 -0.73313266 -388.74692 0 1040600 -388.74692 -388.74692 1.1102154 3.7877405 1.0604474 -1.5175416 -388.74692 0 1040700 -388.74692 -388.74692 0.015309177 0.22428062 -0.33330206 0.15494897 -388.74692 0 1040800 -388.74692 -388.74692 -0.0081792578 -0.048436708 -0.1822681 0.20616703 -388.74692 0 1040900 -388.74692 -388.74692 -0.1670843 -0.20851671 0.091853146 -0.38458933 -388.74692 0 1040991 -388.74692 -388.74692 -0.044744282 -0.046366267 -0.082088501 -0.0057780785 -388.74692 0 Loop time of 0.630932 on 1 procs for 747 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 = -388.741198189 -388.746924524 -388.746924524 Force two-norm initial, final = 0.625897 0.000117077 Force max component initial, final = 0.585441 9.91157e-05 Final line search alpha, max atom move = 1 9.91157e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50611 | 0.50611 | 0.50611 | 0.0 | 80.22 Neigh | 0.042524 | 0.042524 | 0.042524 | 0.0 | 6.74 Comm | 0.021107 | 0.021107 | 0.021107 | 0.0 | 3.35 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.06033 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1040991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040991 -388.67717 -388.67717 233.05395 153.62573 38.241352 507.29477 -388.67717 0 1041000 -388.68163 -388.68163 -70.912967 -100.2267 -195.97108 83.458879 -388.68163 0 1041100 -388.68406 -388.68406 6.0530887 13.101557 15.667241 -10.609532 -388.68406 0 1041200 -388.68414 -388.68414 -0.24845293 -1.2746929 0.044173691 0.48516042 -388.68414 0 1041300 -388.68414 -388.68414 -0.025174826 -0.017411739 -0.012593196 -0.045519542 -388.68414 0 1041400 -388.68414 -388.68414 0.027264576 0.0067519105 0.042419 0.032622818 -388.68414 0 1041500 -388.68414 -388.68414 0.010815702 0.017798508 0.012575372 0.002073228 -388.68414 0 1041600 -388.68414 -388.68414 0.025474493 0.015993208 0.044974708 0.015455562 -388.68414 0 1041700 -388.68414 -388.68414 0.025410665 0.033403202 0.02728245 0.015546342 -388.68414 0 1041780 -388.68414 -388.68414 -0.00017480808 -0.00017231977 -0.00016076003 -0.00019134445 -388.68414 0 Loop time of 0.613368 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677168471 -388.684142608 -388.684142608 Force two-norm initial, final = 0.675971 3.67576e-07 Force max component initial, final = 0.612513 2.31025e-07 Final line search alpha, max atom move = 1 2.31025e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48431 | 0.48431 | 0.48431 | 0.0 | 78.96 Neigh | 0.05189 | 0.05189 | 0.05189 | 0.0 | 8.46 Comm | 0.020817 | 0.020817 | 0.020817 | 0.0 | 3.39 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.11 Other | | 0.05553 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1041780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041780 -388.63627 -388.63627 244.67058 238.59134 42.458011 452.9624 -388.63627 0 1041800 -388.64133 -388.64133 -16.925436 -10.603241 -73.566325 33.393257 -388.64133 0 1041900 -388.64323 -388.64323 -36.357388 -40.798438 -63.761946 -4.5117797 -388.64323 0 1042000 -388.64345 -388.64345 -15.626262 -7.7960038 -7.8582313 -31.224552 -388.64345 0 1042100 -388.64348 -388.64348 -4.6451438 -1.7022306 -2.8710324 -9.3621683 -388.64348 0 1042200 -388.64349 -388.64349 1.4673387 1.1371451 2.3940535 0.87081763 -388.64349 0 1042300 -388.64349 -388.64349 0.14317027 0.039100497 0.19189054 0.19851979 -388.64349 0 1042400 -388.64349 -388.64349 0.14732624 0.10721456 0.051788941 0.28297522 -388.64349 0 1042500 -388.64349 -388.64349 0.1380544 -0.74195485 0.47078053 0.68533752 -388.64349 0 1042600 -388.64349 -388.64349 -0.085882201 -0.093022679 -0.10261696 -0.062006968 -388.64349 0 1042700 -388.64349 -388.64349 -0.0054075385 0.00025188421 -0.010446064 -0.0060284361 -388.64349 0 1042800 -388.64349 -388.64349 6.1765685e-05 0.0030070533 -0.0035861673 0.00076441104 -388.64349 0 1042900 -388.64349 -388.64349 -4.057011e-07 -6.1444288e-05 -1.2123386e-05 7.2350571e-05 -388.64349 0 1043000 -388.64349 -388.64349 -8.3500017e-09 1.1517409e-08 -1.7690009e-10 -3.6390514e-08 -388.64349 0 1043046 -388.64349 -388.64349 1.1636809e-09 -2.5768158e-09 8.3122739e-09 -2.2444153e-09 -388.64349 0 Loop time of 1.11771 on 1 procs for 1266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636265111 -388.643486504 -388.643486504 Force two-norm initial, final = 0.646421 1.24108e-11 Force max component initial, final = 0.547385 1.00575e-11 Final line search alpha, max atom move = 1 1.00575e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82867 | 0.82867 | 0.82867 | 0.0 | 74.14 Neigh | 0.15032 | 0.15032 | 0.15032 | 0.0 | 13.45 Comm | 0.039827 | 0.039827 | 0.039827 | 0.0 | 3.56 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.03 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.11 Other | | 0.09736 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 356 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043046 -388.61754 -388.61754 233.97994 305.39081 33.691913 362.85708 -388.61754 0 1043100 -388.62255 -388.62255 65.510667 66.473016 82.978025 47.08096 -388.62255 0 1043200 -388.62318 -388.62318 12.423006 7.0578405 9.8660565 20.345121 -388.62318 0 1043300 -388.6232 -388.6232 -7.0051106 -8.8505236 -8.3252022 -3.8396059 -388.6232 0 1043400 -388.62321 -388.62321 -4.1987583 -5.3071271 -5.1576795 -2.1314684 -388.62321 0 1043500 -388.62321 -388.62321 0.091323035 0.15121265 0.063997465 0.058758992 -388.62321 0 1043600 -388.62321 -388.62321 -6.3185698e-05 -0.00022171982 0.00015482117 -0.00012265844 -388.62321 0 1043700 -388.62321 -388.62321 -9.3226503e-05 -0.00010504135 -5.1572674e-05 -0.00012306548 -388.62321 0 1043800 -388.62321 -388.62321 -2.4980136e-07 -9.885096e-06 -1.1786257e-06 1.0314318e-05 -388.62321 0 1043900 -388.62321 -388.62321 2.0205491e-08 3.2808196e-08 2.8157013e-08 -3.4873647e-10 -388.62321 0 1043925 -388.62321 -388.62321 1.2872488e-08 1.1102249e-08 1.1048134e-08 1.646708e-08 -388.62321 0 Loop time of 0.793354 on 1 procs for 879 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617539963 -388.62321018 -388.62321018 Force two-norm initial, final = 0.59308 3.17984e-11 Force max component initial, final = 0.438979 1.99221e-11 Final line search alpha, max atom move = 1 1.99221e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56088 | 0.56088 | 0.56088 | 0.0 | 70.70 Neigh | 0.13691 | 0.13691 | 0.13691 | 0.0 | 17.26 Comm | 0.029477 | 0.029477 | 0.029477 | 0.0 | 3.72 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.0651 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 328 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043925 -388.61226 -388.61226 171.57458 291.43456 8.6983588 214.59081 -388.61226 0 1044000 -388.61423 -388.61423 4.8836636 3.3783191 6.0124761 5.2601955 -388.61423 0 1044100 -388.61435 -388.61435 -0.44437544 -3.4747661 -1.8809957 4.0226355 -388.61435 0 1044200 -388.61435 -388.61435 -2.2740124 -3.0386475 -1.7407884 -2.0426015 -388.61435 0 1044300 -388.61435 -388.61435 0.79280971 0.75129694 0.62981757 0.99731462 -388.61435 0 1044400 -388.61435 -388.61435 -0.001928809 -0.00090852777 -0.0019816602 -0.0028962392 -388.61435 0 1044500 -388.61435 -388.61435 1.9641791e-05 4.30436e-05 2.5076129e-05 -9.1943544e-06 -388.61435 0 1044600 -388.61435 -388.61435 -8.9573059e-09 -1.1161351e-06 5.9452459e-08 1.0298108e-06 -388.61435 0 1044700 -388.61435 -388.61435 7.0222158e-08 1.0743851e-07 -5.7691771e-09 1.0899714e-07 -388.61435 0 1044763 -388.61435 -388.61435 -9.6899974e-10 2.9195613e-10 -7.983263e-09 4.7843076e-09 -388.61435 0 Loop time of 0.676566 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612263038 -388.614349522 -388.614349522 Force two-norm initial, final = 0.447388 1.22668e-11 Force max component initial, final = 0.352925 9.6757e-12 Final line search alpha, max atom move = 1 9.6757e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 81.81 Neigh | 0.035188 | 0.035188 | 0.035188 | 0.0 | 5.20 Comm | 0.022093 | 0.022093 | 0.022093 | 0.0 | 3.27 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.06485 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 85 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 : 1044763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044763 -388.6105 -388.6105 110.4677 213.10244 -0.64529698 118.94595 -388.6105 0 1044800 -388.6111 -388.6111 24.321457 33.917435 31.684841 7.362095 -388.6111 0 1044900 -388.61119 -388.61119 -1.7167319 -2.4798854 5.7729884 -8.4432986 -388.61119 0 1045000 -388.6112 -388.6112 0.53448298 0.19248413 -0.95865187 2.3696167 -388.6112 0 1045100 -388.6112 -388.6112 -0.088754802 0.44256064 0.15220579 -0.86103084 -388.6112 0 1045200 -388.6112 -388.6112 -0.073557491 -0.070822575 -0.075686665 -0.074163234 -388.6112 0 1045300 -388.6112 -388.6112 -0.19924194 -0.16251504 -0.12483904 -0.31037175 -388.6112 0 1045400 -388.6112 -388.6112 -0.036052701 -0.040707558 -0.061064196 -0.0063863504 -388.6112 0 1045500 -388.6112 -388.6112 0.018082156 0.01759654 0.01831366 0.018336269 -388.6112 0 1045600 -388.6112 -388.6112 0.00010473457 9.1608054e-05 8.6007246e-05 0.00013658841 -388.6112 0 1045700 -388.6112 -388.6112 -3.1355106e-07 -2.8278582e-07 -3.3308726e-07 -3.2478009e-07 -388.6112 0 1045800 -388.6112 -388.6112 -3.1214897e-09 6.4555067e-09 1.0149261e-08 -2.5969237e-08 -388.6112 0 1045894 -388.6112 -388.6112 1.9376962e-09 4.6506417e-09 1.830929e-09 -6.6848219e-10 -388.6112 0 Loop time of 0.873456 on 1 procs for 1131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610500341 -388.611196831 -388.611196831 Force two-norm initial, final = 0.299986 7.37012e-12 Force max component initial, final = 0.258228 5.63639e-12 Final line search alpha, max atom move = 1 5.63639e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69986 | 0.69986 | 0.69986 | 0.0 | 80.13 Neigh | 0.063292 | 0.063292 | 0.063292 | 0.0 | 7.25 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 3.33 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.12 Other | | 0.07997 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 161 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 : 1045894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045894 -388.6109 -388.6109 14.334846 48.049121 -10.517141 5.4725594 -388.6109 0 1045900 -388.6109 -388.6109 -1.7611407 0.40241339 -3.5489917 -2.1368439 -388.6109 0 1046000 -388.61091 -388.61091 -0.16338087 0.14606968 -0.12242713 -0.51378517 -388.61091 0 1046100 -388.61091 -388.61091 -0.15551185 -0.093752046 -0.33227377 -0.04050973 -388.61091 0 1046200 -388.61091 -388.61091 -0.034373638 -0.0217552 -0.029730583 -0.051635131 -388.61091 0 1046300 -388.61091 -388.61091 -5.0382132e-05 0.00026007893 -0.0003570943 -5.4131032e-05 -388.61091 0 1046400 -388.61091 -388.61091 -2.9993148e-06 -1.8478657e-05 3.2289337e-06 6.2517789e-06 -388.61091 0 1046500 -388.61091 -388.61091 -1.066741e-07 -6.3291474e-07 3.9801906e-08 2.7309054e-07 -388.61091 0 1046600 -388.61091 -388.61091 -2.1008276e-09 -3.2868209e-09 4.20756e-09 -7.2232219e-09 -388.61091 0 1046700 -388.61091 -388.61091 1.1260782e-08 2.8794824e-09 4.8245128e-09 2.6078351e-08 -388.61091 0 1046733 -388.61091 -388.61091 2.416888e-09 2.2035827e-09 5.6499549e-09 -6.0287351e-10 -388.61091 0 Loop time of 0.604839 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610895463 -388.610908577 -388.610908577 Force two-norm initial, final = 0.0605859 9.11414e-12 Force max component initial, final = 0.0582462 6.84958e-12 Final line search alpha, max atom move = 1 6.84958e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52298 | 0.52298 | 0.52298 | 0.0 | 86.47 Neigh | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 0.37 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 3.22 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.13 Other | | 0.0592 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1046733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046733 -388.61254 -388.61254 -86.859827 -133.10335 -18.40156 -109.07457 -388.61254 0 1046800 -388.61294 -388.61294 5.1585942 1.4653944 10.573525 3.4368634 -388.61294 0 1046900 -388.61297 -388.61297 0.5938383 0.27259759 -1.7598518 3.2687691 -388.61297 0 1047000 -388.61298 -388.61298 -0.17426186 -1.3418193 -0.19365868 1.0126924 -388.61298 0 1047100 -388.61298 -388.61298 0.025795162 0.11571406 -0.068112589 0.029784013 -388.61298 0 1047200 -388.61298 -388.61298 0.0032448413 -0.0019743107 0.0091295439 0.0025792908 -388.61298 0 1047290 -388.61298 -388.61298 0.00065466271 0.0011384346 0.00079574631 2.9807183e-05 -388.61298 0 Loop time of 0.500076 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612542887 -388.612979732 -388.612979732 Force two-norm initial, final = 0.212323 1.30733e-05 Force max component initial, final = 0.161358 3.5035e-06 Final line search alpha, max atom move = 1 3.5035e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37788 | 0.37788 | 0.37788 | 0.0 | 75.56 Neigh | 0.05916 | 0.05916 | 0.05916 | 0.0 | 11.83 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 3.64 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.11 Other | | 0.04419 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 140 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 : 1047290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047290 -388.61843 -388.61843 -156.34907 -249.42628 -29.490153 -190.13077 -388.61843 0 1047300 -388.61929 -388.61929 -20.929648 -60.192537 8.7243443 -11.320751 -388.61929 0 1047400 -388.61996 -388.61996 5.220659 2.1919247 -14.656221 28.126273 -388.61996 0 1047500 -388.62003 -388.62003 0.58973801 1.6301008 2.7854076 -2.6462943 -388.62003 0 1047600 -388.62004 -388.62004 -1.3670653 -2.6111618 -3.5242195 2.0341852 -388.62004 0 1047700 -388.62004 -388.62004 0.00040195886 -0.009349178 0.055698101 -0.045143047 -388.62004 0 1047800 -388.62004 -388.62004 -0.12874742 -0.11711894 -0.11010607 -0.15901724 -388.62004 0 1047900 -388.62004 -388.62004 0.0060244379 0.011868066 -0.025086197 0.031291444 -388.62004 0 1048000 -388.62004 -388.62004 -0.0006444483 -0.00064566967 -0.00065856205 -0.00062911319 -388.62004 0 1048100 -388.62004 -388.62004 4.3864911e-08 -1.4695329e-07 3.9845996e-07 -1.1991194e-07 -388.62004 0 1048200 -388.62004 -388.62004 -4.6878068e-09 -1.2193086e-08 8.7279303e-10 -2.7431272e-09 -388.62004 0 Loop time of 0.816147 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61843001 -388.620038915 -388.620038915 Force two-norm initial, final = 0.387848 2.55661e-11 Force max component initial, final = 0.302275 1.47705e-11 Final line search alpha, max atom move = 1 1.47705e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59628 | 0.59628 | 0.59628 | 0.0 | 73.06 Neigh | 0.11867 | 0.11867 | 0.11867 | 0.0 | 14.54 Comm | 0.03053 | 0.03053 | 0.03053 | 0.0 | 3.74 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.11 Other | | 0.06961 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 303 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048200 -388.63186 -388.63186 -170.87564 -250.99321 -41.05589 -220.5778 -388.63186 0 1048300 -388.63471 -388.63471 -2.0059418 -2.5313034 -4.507858 1.0213358 -388.63471 0 1048400 -388.63474 -388.63474 -0.76312648 -0.47891018 -0.98750913 -0.82296012 -388.63474 0 1048500 -388.63474 -388.63474 0.023617009 0.15436866 -0.33842159 0.25490396 -388.63474 0 1048600 -388.63474 -388.63474 0.0004491054 0.00034162776 0.00035951942 0.00064616902 -388.63474 0 1048700 -388.63474 -388.63474 5.034802e-08 3.7624471e-08 6.9186197e-08 4.4233393e-08 -388.63474 0 1048792 -388.63474 -388.63474 7.4270457e-09 1.922518e-09 9.8564826e-09 1.0502137e-08 -388.63474 0 Loop time of 0.436751 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631857215 -388.634735989 -388.634735989 Force two-norm initial, final = 0.419822 2.2073e-11 Force max component initial, final = 0.303991 1.27188e-11 Final line search alpha, max atom move = 1 1.27188e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36034 | 0.36034 | 0.36034 | 0.0 | 82.50 Neigh | 0.020857 | 0.020857 | 0.020857 | 0.0 | 4.78 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 3.41 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.12 Other | | 0.04003 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048792 -388.65758 -388.65758 -190.30878 -212.14554 -62.958286 -295.8225 -388.65758 0 1048800 -388.6605 -388.6605 -161.92258 -222.06768 -159.18657 -104.51349 -388.6605 0 1048900 -388.66302 -388.66302 16.833794 15.645133 3.0395686 31.81668 -388.66302 0 1049000 -388.66314 -388.66314 4.9075005 7.7510231 11.434999 -4.4635207 -388.66314 0 1049100 -388.66316 -388.66316 -1.4099497 1.7358744 0.95741653 -6.9231401 -388.66316 0 1049200 -388.66316 -388.66316 -0.20025873 -0.75359542 0.22054622 -0.067726996 -388.66316 0 1049298 -388.66317 -388.66317 -0.007223855 0.086193685 -0.049264649 -0.058600601 -388.66317 0 Loop time of 0.519751 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657580255 -388.663165475 -388.663165475 Force two-norm initial, final = 0.468848 0.000143416 Force max component initial, final = 0.358018 0.000104218 Final line search alpha, max atom move = 1 0.000104218 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32973 | 0.32973 | 0.32973 | 0.0 | 63.44 Neigh | 0.12915 | 0.12915 | 0.12915 | 0.0 | 24.85 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 4.17 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.09 Other | | 0.03859 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 316 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049298 -388.70428 -388.70428 -222.10777 -178.05413 -72.379914 -415.88927 -388.70428 0 1049300 -388.70445 -388.70445 -10.370639 -29.785742 -68.678194 67.352018 -388.70445 0 1049400 -388.71141 -388.71141 -42.45168 19.764337 -32.623921 -114.49546 -388.71141 0 1049500 -388.71201 -388.71201 -16.506543 0.97303495 3.3555704 -53.848235 -388.71201 0 1049600 -388.71225 -388.71225 -5.033229 2.0104425 1.0382075 -18.148337 -388.71225 0 1049700 -388.71227 -388.71227 -5.0532272 -8.593956 -4.6807968 -1.8849289 -388.71227 0 1049800 -388.71227 -388.71227 -1.7496385 -4.6600484 -1.9155264 1.3266594 -388.71227 0 1049900 -388.71228 -388.71228 -0.49967944 -0.71971829 -0.57959523 -0.19972479 -388.71228 0 1050000 -388.71228 -388.71228 -1.0423518 -1.039176 -0.27222969 -1.8156498 -388.71228 0 1050100 -388.71228 -388.71228 -0.051027642 -0.17430223 -0.014110338 0.035329642 -388.71228 0 1050200 -388.71228 -388.71228 -0.0032948419 -0.018418883 0.0013916203 0.0071427376 -388.71228 0 1050300 -388.71228 -388.71228 -0.0014370888 -0.0018151585 -0.0013009701 -0.0011951379 -388.71228 0 1050400 -388.71228 -388.71228 2.2022958e-06 2.1419157e-05 -1.7671154e-05 2.8588846e-06 -388.71228 0 1050492 -388.71228 -388.71228 7.2095133e-08 1.2295059e-07 4.9349413e-08 4.3985396e-08 -388.71228 0 Loop time of 1.1541 on 1 procs for 1194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704280314 -388.712276066 -388.712276066 Force two-norm initial, final = 0.578701 1.8255e-10 Force max component initial, final = 0.502828 1.4849e-10 Final line search alpha, max atom move = 1 1.4849e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78427 | 0.78427 | 0.78427 | 0.0 | 67.96 Neigh | 0.23184 | 0.23184 | 0.23184 | 0.0 | 20.09 Comm | 0.045118 | 0.045118 | 0.045118 | 0.0 | 3.91 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.10 Other | | 0.09149 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 548 Dangerous builds = 476 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050492 -388.77772 -388.77772 -268.09218 -126.0851 -69.180135 -609.01131 -388.77772 0 1050500 -388.78295 -388.78295 547.79627 460.23569 425.12475 758.02838 -388.78295 0 1050600 -388.78694 -388.78694 21.676184 12.853809 24.541515 27.633228 -388.78694 0 1050700 -388.78704 -388.78704 -0.45878592 -0.34844401 -0.49488723 -0.53302653 -388.78704 0 1050800 -388.78705 -388.78705 -0.71216549 -0.5734118 -0.88400438 -0.67908028 -388.78705 0 1050900 -388.78705 -388.78705 -0.018222885 0.13007496 0.33224774 -0.51699135 -388.78705 0 1051000 -388.78705 -388.78705 -0.0095055034 -0.014883878 -0.0083905935 -0.0052420387 -388.78705 0 1051100 -388.78705 -388.78705 0.00036327035 0.00030310805 0.00042080044 0.00036590256 -388.78705 0 1051200 -388.78705 -388.78705 3.9862412e-07 -2.554673e-05 -1.1164216e-05 3.7906818e-05 -388.78705 0 1051300 -388.78705 -388.78705 -5.0108915e-09 3.9682315e-08 -1.6175763e-07 1.0704264e-07 -388.78705 0 1051400 -388.78705 -388.78705 6.3197892e-08 4.5677282e-08 9.0116973e-08 5.3799421e-08 -388.78705 0 1051465 -388.78705 -388.78705 -1.8167202e-09 -1.1552567e-09 2.9482959e-09 -7.2431999e-09 -388.78705 0 Loop time of 0.776679 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777717724 -388.787046339 -388.787046339 Force two-norm initial, final = 0.78449 1.01686e-11 Force max component initial, final = 0.735517 8.74927e-12 Final line search alpha, max atom move = 1 8.74927e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62817 | 0.62817 | 0.62817 | 0.0 | 80.88 Neigh | 0.048609 | 0.048609 | 0.048609 | 0.0 | 6.26 Comm | 0.026793 | 0.026793 | 0.026793 | 0.0 | 3.45 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.11 Other | | 0.07202 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1051465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051465 -388.87463 -388.87463 -247.53766 -37.563904 -33.112388 -671.93668 -388.87463 0 1051500 -388.88223 -388.88223 210.1227 230.88698 291.03539 108.44573 -388.88223 0 1051600 -388.88287 -388.88287 0.82798548 0.88441085 0.94436683 0.65517875 -388.88287 0 1051700 -388.88288 -388.88288 0.071585401 0.025000267 0.042294979 0.14746096 -388.88288 0 1051800 -388.88288 -388.88288 0.00070016307 0.0010137447 0.00091938721 0.00016735736 -388.88288 0 1051900 -388.88288 -388.88288 7.1504184e-07 3.206489e-06 4.9497462e-06 -6.0111097e-06 -388.88288 0 1052000 -388.88288 -388.88288 2.3403547e-08 2.4017211e-08 2.1288902e-08 2.4904528e-08 -388.88288 0 1052100 -388.88288 -388.88288 1.2546392e-08 2.8367616e-08 7.6064182e-09 1.6651409e-09 -388.88288 0 1052137 -388.88288 -388.88288 -9.5700825e-09 -1.4458218e-08 -1.0735003e-08 -3.517026e-09 -388.88288 0 Loop time of 0.525749 on 1 procs for 672 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 = -388.87463022 -388.882876189 -388.882876189 Force two-norm initial, final = 0.844577 2.21802e-11 Force max component initial, final = 0.810744 1.74288e-11 Final line search alpha, max atom move = 1 1.74288e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42217 | 0.42217 | 0.42217 | 0.0 | 80.30 Neigh | 0.036446 | 0.036446 | 0.036446 | 0.0 | 6.93 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 3.51 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.13 Other | | 0.04787 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1052137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052137 -388.98479 -388.98479 -236.24275 -11.793215 -21.559304 -675.37573 -388.98479 0 1052200 -388.99209 -388.99209 -27.211 -123.95581 -51.652771 93.975578 -388.99209 0 1052300 -388.99223 -388.99223 -0.010415653 3.3468376 0.24205564 -3.6201402 -388.99223 0 1052400 -388.99223 -388.99223 -0.11211269 0.38472557 -1.0266729 0.3056092 -388.99223 0 1052500 -388.99223 -388.99223 -0.0010714512 0.14663923 -0.15111184 0.0012582591 -388.99223 0 1052600 -388.99223 -388.99223 -0.0010546877 -0.0032143969 -0.00076367557 0.00081400933 -388.99223 0 1052700 -388.99223 -388.99223 -1.6346904e-07 -8.0684847e-06 7.5448146e-06 3.3263027e-08 -388.99223 0 1052800 -388.99223 -388.99223 -2.535214e-08 -1.2024649e-08 -3.5389194e-08 -2.8642577e-08 -388.99223 0 1052900 -388.99223 -388.99223 -1.1453479e-08 -5.4800444e-09 -1.3848818e-09 -2.7495512e-08 -388.99223 0 1052963 -388.99223 -388.99223 -1.9326139e-09 -2.1102712e-09 -8.6871559e-10 -2.8188549e-09 -388.99223 0 Loop time of 0.643254 on 1 procs for 826 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 = -388.984788268 -388.992229775 -388.992229775 Force two-norm initial, final = 0.850529 4.79661e-12 Force max component initial, final = 0.814332 3.3999e-12 Final line search alpha, max atom move = 1 3.3999e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53214 | 0.53214 | 0.53214 | 0.0 | 82.73 Neigh | 0.027107 | 0.027107 | 0.027107 | 0.0 | 4.21 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.26 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.12 Other | | 0.06202 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 65 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 : 1052963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052963 -389.10117 -389.10117 -235.63392 -13.17503 -28.958596 -664.76814 -389.10117 0 1053000 -389.10804 -389.10804 -18.698353 2.0198712 36.270289 -94.385219 -389.10804 0 1053100 -389.10832 -389.10832 0.17406519 0.35731832 -2.3390796 2.5039569 -389.10832 0 1053200 -389.10832 -389.10832 -0.82279553 -1.0647069 -0.78567831 -0.61800134 -389.10832 0 1053300 -389.10832 -389.10832 0.013417096 0.0075731841 -0.039085513 0.071763616 -389.10832 0 1053400 -389.10832 -389.10832 0.00022098373 -0.0006786077 -0.0016305046 0.0029720635 -389.10832 0 1053500 -389.10832 -389.10832 9.1495566e-08 5.7798549e-07 -4.9041594e-07 1.8691714e-07 -389.10832 0 1053512 -389.10832 -389.10832 8.3881075e-08 1.014671e-07 7.1087632e-08 7.9088493e-08 -389.10832 0 Loop time of 0.450578 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.101170256 -389.108321802 -389.108321802 Force two-norm initial, final = 0.842848 2.51059e-10 Force max component initial, final = 0.801127 1.22194e-10 Final line search alpha, max atom move = 1 1.22194e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35589 | 0.35589 | 0.35589 | 0.0 | 78.98 Neigh | 0.037615 | 0.037615 | 0.037615 | 0.0 | 8.35 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 3.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.11 Other | | 0.04127 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 94 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 : 1053512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053512 -389.21678 -389.21678 -217.59516 -14.066911 -31.710033 -607.00853 -389.21678 0 1053600 -389.22277 -389.22277 -14.540117 -3.1931969 -47.242978 6.8158231 -389.22277 0 1053700 -389.22281 -389.22281 -2.3048509 -0.3611464 -3.7719812 -2.7814251 -389.22281 0 1053800 -389.22281 -389.22281 -0.81949083 4.4269761 -2.3291816 -4.556267 -389.22281 0 1053900 -389.22281 -389.22281 -0.76651932 -0.46300184 -0.7068069 -1.1297492 -389.22281 0 1054000 -389.22281 -389.22281 0.010985947 0.013189734 0.012718859 0.0070492485 -389.22281 0 1054100 -389.22281 -389.22281 -9.6267174e-05 -0.00024636705 -0.00016798545 0.00012555098 -389.22281 0 1054200 -389.22281 -389.22281 3.0653563e-07 3.8185744e-07 9.0268517e-06 -8.4891022e-06 -389.22281 0 1054300 -389.22281 -389.22281 -3.5670287e-08 -4.0184047e-08 -2.9058946e-08 -3.7767869e-08 -389.22281 0 1054320 -389.22281 -389.22281 -3.3287446e-08 -2.7462512e-08 -3.4254465e-08 -3.8145359e-08 -389.22281 0 Loop time of 0.639765 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216777804 -389.222814737 -389.222814737 Force two-norm initial, final = 0.774007 7.85206e-11 Force max component initial, final = 0.731213 4.59642e-11 Final line search alpha, max atom move = 1 4.59642e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52074 | 0.52074 | 0.52074 | 0.0 | 81.40 Neigh | 0.038386 | 0.038386 | 0.038386 | 0.0 | 6.00 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 3.26 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.13 Other | | 0.05876 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054320 -389.32253 -389.32253 -234.89216 -88.412428 -39.232806 -577.03124 -389.32253 0 1054400 -389.32799 -389.32799 4.9116738 5.4305266 3.8450156 5.4594793 -389.32799 0 1054500 -389.32803 -389.32803 0.1931756 0.69871773 0.59036167 -0.7095526 -389.32803 0 1054600 -389.32803 -389.32803 -0.017935022 0.096348567 -0.43911621 0.28896258 -389.32803 0 1054700 -389.32803 -389.32803 -8.513979e-05 -0.011494042 0.017968681 -0.0067300587 -389.32803 0 1054723 -389.32803 -389.32803 -4.7536784e-05 -0.016208745 0.015174466 0.0008916692 -389.32803 0 Loop time of 0.315095 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 = -389.322525318 -389.328025954 -389.328025954 Force two-norm initial, final = 0.744206 2.69969e-05 Force max component initial, final = 0.694871 1.95084e-05 Final line search alpha, max atom move = 1 1.95084e-05 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24812 | 0.24812 | 0.24812 | 0.0 | 78.74 Neigh | 0.028301 | 0.028301 | 0.028301 | 0.0 | 8.98 Comm | 0.010666 | 0.010666 | 0.010666 | 0.0 | 3.38 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.11 Other | | 0.02758 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1054723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054723 -389.41427 -389.41427 -241.51568 -155.70003 -33.278103 -535.56892 -389.41427 0 1054800 -389.41891 -389.41891 -2.7635929 -2.9954347 -10.170061 4.8747172 -389.41891 0 1054900 -389.41897 -389.41897 -0.74977327 -1.8114934 -1.4556764 1.01785 -389.41897 0 1055000 -389.41897 -389.41897 -1.3232858 0.49114115 -2.6337181 -1.8272805 -389.41897 0 1055100 -389.41898 -389.41898 -1.1282119 3.0973439 -4.1612369 -2.3207426 -389.41898 0 1055200 -389.41898 -389.41898 0.57988645 0.57441214 0.58093776 0.58430946 -389.41898 0 1055300 -389.41898 -389.41898 0.042097346 -0.022690624 -0.050165277 0.19914794 -389.41898 0 1055400 -389.41898 -389.41898 -0.09136764 -0.036859976 -0.073983677 -0.16325927 -389.41898 0 1055500 -389.41898 -389.41898 0.003293634 -0.0056682103 -0.011005542 0.026554654 -389.41898 0 1055600 -389.41898 -389.41898 -1.6716169e-05 -3.2433296e-05 8.625729e-07 -1.8577784e-05 -389.41898 0 1055607 -389.41898 -389.41898 4.4382142e-06 -6.4958131e-05 6.0652445e-05 1.7620328e-05 -389.41898 0 Loop time of 0.712435 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414265355 -389.418978549 -389.418978549 Force two-norm initial, final = 0.707428 1.21949e-07 Force max component initial, final = 0.644724 7.81631e-08 Final line search alpha, max atom move = 1 7.81631e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57582 | 0.57582 | 0.57582 | 0.0 | 80.82 Neigh | 0.046646 | 0.046646 | 0.046646 | 0.0 | 6.55 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 3.28 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.12 Other | | 0.06557 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1055607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055607 -389.48709 -389.48709 -181.23082 -166.49767 9.4100925 -386.60489 -389.48709 0 1055700 -389.48978 -389.48978 2.7461927 -0.81076839 5.4106713 3.6386751 -389.48978 0 1055800 -389.48979 -389.48979 -0.007947806 0.274711 -0.38269532 0.084140896 -389.48979 0 1055900 -389.48979 -389.48979 0.0026842112 0.10801642 -0.18448711 0.084523326 -389.48979 0 1056000 -389.48979 -389.48979 -0.00012441761 0.041632747 -0.010684664 -0.031321336 -389.48979 0 1056043 -389.48979 -389.48979 -0.017976663 -0.024746719 -0.016354273 -0.012828997 -389.48979 0 Loop time of 0.343749 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487091963 -389.489787934 -389.489787934 Force two-norm initial, final = 0.53458 4.11744e-05 Force max component initial, final = 0.465243 2.97736e-05 Final line search alpha, max atom move = 1 2.97736e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27468 | 0.27468 | 0.27468 | 0.0 | 79.91 Neigh | 0.026018 | 0.026018 | 0.026018 | 0.0 | 7.57 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 3.34 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.12 Other | | 0.03109 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056043 -389.53479 -389.53479 -101.71777 -160.03828 53.261643 -198.37667 -389.53479 0 1056100 -389.53576 -389.53576 -0.11890704 -0.069872571 0.83757479 -1.1244233 -389.53576 0 1056200 -389.53577 -389.53577 -0.33839346 -0.33016942 -0.37357333 -0.31143762 -389.53577 0 1056300 -389.53577 -389.53577 0.0099518206 -0.001348911 0.012313349 0.018891024 -389.53577 0 1056400 -389.53577 -389.53577 0.0003300496 0.0027849621 0.0024333639 -0.0042281772 -389.53577 0 1056500 -389.53577 -389.53577 3.6477087e-07 2.063158e-06 -5.1808715e-06 4.2120261e-06 -389.53577 0 1056600 -389.53577 -389.53577 1.1515955e-08 8.3245565e-09 1.4080678e-08 1.2142632e-08 -389.53577 0 1056615 -389.53577 -389.53577 2.018523e-09 1.1429093e-09 -5.2156885e-10 5.4342285e-09 -389.53577 0 Loop time of 0.460104 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534787413 -389.535770219 -389.535770219 Force two-norm initial, final = 0.33047 9.70337e-12 Force max component initial, final = 0.238671 6.53835e-12 Final line search alpha, max atom move = 1 6.53835e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39067 | 0.39067 | 0.39067 | 0.0 | 84.91 Neigh | 0.0089717 | 0.0089717 | 0.0089717 | 0.0 | 1.95 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 3.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.13 Other | | 0.04533 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1056615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056615 -389.55713 -389.55713 -6.1631056 -97.400539 81.596233 -2.6850109 -389.55713 0 1056700 -389.55721 -389.55721 -0.0038139147 -0.011154211 0.02921802 -0.029505553 -389.55721 0 1056800 -389.55721 -389.55721 -0.0002321857 -0.0002046917 -0.00023407906 -0.00025778633 -389.55721 0 1056900 -389.55721 -389.55721 -2.1122257e-08 -7.7652681e-08 -1.0139673e-08 2.4425584e-08 -389.55721 0 Loop time of 0.220916 on 1 procs for 285 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557134196 -389.557206947 -389.557206947 Force two-norm initial, final = 0.155878 6.27805e-10 Force max component initial, final = 0.117168 1.43894e-10 Final line search alpha, max atom move = 1 1.43894e-10 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19052 | 0.19052 | 0.19052 | 0.0 | 86.24 Neigh | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.47 Comm | 0.006814 | 0.006814 | 0.006814 | 0.0 | 3.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.13 Other | | 0.02221 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1056900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056900 -389.55664 -389.55664 68.103009 -35.964218 104.84172 135.43152 -389.55664 0 1057000 -389.55681 -389.55681 0.71388515 0.35281364 0.41056672 1.3782751 -389.55681 0 1057100 -389.55681 -389.55681 0.65568967 1.2242441 0.68803184 0.054793045 -389.55681 0 1057200 -389.55681 -389.55681 0.38714997 0.10940518 0.37958311 0.67246164 -389.55681 0 1057300 -389.55681 -389.55681 0.009641712 0.011019778 0.037242646 -0.019337288 -389.55681 0 1057400 -389.55681 -389.55681 0.033482777 0.050454301 0.032733536 0.017260493 -389.55681 0 1057500 -389.55681 -389.55681 1.3136816e-05 -9.3678572e-05 5.4388748e-05 7.8700274e-05 -389.55681 0 1057600 -389.55681 -389.55681 -8.8747277e-05 -3.3594611e-05 -0.00010009519 -0.00013255203 -389.55681 0 1057700 -389.55681 -389.55681 2.4737574e-08 1.158508e-07 2.123015e-07 -2.5393958e-07 -389.55681 0 1057787 -389.55681 -389.55681 -1.8640611e-08 -2.2173625e-08 -2.3908565e-08 -9.8396422e-09 -389.55681 0 Loop time of 0.658318 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 = -389.556644601 -389.556806314 -389.556806314 Force two-norm initial, final = 0.213217 4.11371e-11 Force max component initial, final = 0.162916 2.876e-11 Final line search alpha, max atom move = 1 2.876e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56334 | 0.56334 | 0.56334 | 0.0 | 85.57 Neigh | 0.0070424 | 0.0070424 | 0.0070424 | 0.0 | 1.07 Comm | 0.020837 | 0.020837 | 0.020837 | 0.0 | 3.17 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.06614 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1057787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057787 -389.53623 -389.53623 106.15005 4.2715583 110.37304 203.80554 -389.53623 0 1057800 -389.5367 -389.5367 -0.32379421 1.0485914 0.76959946 -2.7895735 -389.5367 0 1057900 -389.53675 -389.53675 0.58183883 0.58732612 0.37868311 0.77950725 -389.53675 0 1058000 -389.53675 -389.53675 0.2332347 0.41667716 -0.24513182 0.52815876 -389.53675 0 1058100 -389.53675 -389.53675 0.087885655 0.88061642 -0.35210799 -0.26485147 -389.53675 0 1058200 -389.53675 -389.53675 -0.013190258 -0.016029231 -0.026321242 0.0027796987 -389.53675 0 1058300 -389.53675 -389.53675 0.0019385825 0.0027450929 0.0017364725 0.0013341823 -389.53675 0 1058400 -389.53675 -389.53675 -6.7283977e-05 -3.6931334e-05 -5.2106865e-05 -0.00011281373 -389.53675 0 1058500 -389.53675 -389.53675 2.2521248e-05 1.8427554e-05 2.2225064e-05 2.6911125e-05 -389.53675 0 1058600 -389.53675 -389.53675 -7.246797e-08 -7.9514935e-08 -9.5652003e-08 -4.2236973e-08 -389.53675 0 1058697 -389.53675 -389.53675 -1.2009452e-09 -6.1898756e-09 -1.7052719e-09 4.2923119e-09 -389.53675 0 Loop time of 0.676316 on 1 procs for 910 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 = -389.536229539 -389.536749678 -389.536749678 Force two-norm initial, final = 0.289053 1.29457e-11 Force max component initial, final = 0.245186 7.44832e-12 Final line search alpha, max atom move = 1 7.44832e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57721 | 0.57721 | 0.57721 | 0.0 | 85.35 Neigh | 0.012063 | 0.012063 | 0.012063 | 0.0 | 1.78 Comm | 0.021067 | 0.021067 | 0.021067 | 0.0 | 3.11 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.12 Other | | 0.06497 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1058697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058697 -389.50011 -389.50011 89.131299 -22.061448 100.63587 188.81948 -389.50011 0 1058700 -389.50027 -389.50027 274.89787 218.37682 236.31301 370.00379 -389.50027 0 1058800 -389.50076 -389.50076 -0.3904411 -0.61415499 -0.23143937 -0.32572895 -389.50076 0 1058900 -389.50076 -389.50076 -0.1027535 -0.052658023 -0.16231162 -0.093290872 -389.50076 0 1059000 -389.50076 -389.50076 -0.071543885 0.0096628259 -0.16638832 -0.057906159 -389.50076 0 1059100 -389.50076 -389.50076 -0.00096650585 -0.031610725 0.027377031 0.0013341761 -389.50076 0 1059200 -389.50076 -389.50076 -4.2263872e-07 -7.347311e-05 7.5381319e-05 -3.1761259e-06 -389.50076 0 1059300 -389.50076 -389.50076 -9.9372079e-08 -8.4548519e-08 -1.0456226e-09 -2.1252209e-07 -389.50076 0 1059330 -389.50076 -389.50076 -1.0470909e-08 9.747833e-08 8.1491569e-09 -1.3704022e-07 -389.50076 0 Loop time of 0.476559 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500110669 -389.500764394 -389.500764394 Force two-norm initial, final = 0.27514 3.01337e-10 Force max component initial, final = 0.227184 1.64876e-10 Final line search alpha, max atom move = 1 1.64876e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40373 | 0.40373 | 0.40373 | 0.0 | 84.72 Neigh | 0.011698 | 0.011698 | 0.011698 | 0.0 | 2.45 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 3.10 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.13 Other | | 0.04561 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059330 -389.45424 -389.45424 49.804574 -71.125249 79.440269 141.0987 -389.45424 0 1059400 -389.45483 -389.45483 -3.7266074 -3.0951393 -3.6171939 -4.4674891 -389.45483 0 1059500 -389.45483 -389.45483 -2.9076121 -1.7936767 -1.3886549 -5.5405048 -389.45483 0 1059600 -389.45483 -389.45483 0.0052831863 0.0043000386 0.023249375 -0.011699855 -389.45483 0 1059700 -389.45483 -389.45483 -0.00038825426 -0.00050275086 -0.00074774904 8.573711e-05 -389.45483 0 1059800 -389.45483 -389.45483 -5.1323251e-05 0.00042170178 -0.00025982847 -0.00031584307 -389.45483 0 1059900 -389.45483 -389.45483 4.9595765e-05 5.187743e-05 5.0038465e-05 4.6871399e-05 -389.45483 0 1060000 -389.45483 -389.45483 -3.9419174e-08 -6.8474152e-07 -7.5397647e-08 6.4188164e-07 -389.45483 0 1060100 -389.45483 -389.45483 1.8984492e-08 4.0258274e-08 -6.5075523e-08 8.1770725e-08 -389.45483 0 1060200 -389.45483 -389.45483 -1.8169584e-08 -1.47261e-08 -7.2022477e-09 -3.2580404e-08 -389.45483 0 1060212 -389.45483 -389.45483 7.4744404e-09 2.1583723e-08 1.3486835e-08 -1.2647237e-08 -389.45483 0 Loop time of 0.660061 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 = -389.454244868 -389.454831756 -389.454831756 Force two-norm initial, final = 0.232297 3.46581e-11 Force max component initial, final = 0.169783 2.59762e-11 Final line search alpha, max atom move = 1 2.59762e-11 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56625 | 0.56625 | 0.56625 | 0.0 | 85.79 Neigh | 0.0080819 | 0.0080819 | 0.0080819 | 0.0 | 1.22 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.09 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.04 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.13 Other | | 0.06424 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060212 -389.40492 -389.40492 76.910614 -12.553011 70.808136 172.47672 -389.40492 0 1060300 -389.40559 -389.40559 -1.6580676 1.3100218 -4.7710515 -1.5131732 -389.40559 0 1060400 -389.4056 -389.4056 0.54442399 0.79484367 0.26616124 0.57226705 -389.4056 0 1060500 -389.4056 -389.4056 -0.60731457 -0.16283178 -0.90769559 -0.75141635 -389.4056 0 1060600 -389.4056 -389.4056 0.076041497 0.044290483 0.017684468 0.16614954 -389.4056 0 1060700 -389.4056 -389.4056 -5.1984939e-06 5.5338462e-05 -3.0069536e-05 -4.0864407e-05 -389.4056 0 1060800 -389.4056 -389.4056 -1.033859e-08 -1.9702864e-07 1.8914322e-07 -2.313035e-08 -389.4056 0 1060900 -389.4056 -389.4056 2.899283e-09 -1.3680038e-08 1.7246353e-08 5.1315339e-09 -389.4056 0 1061000 -389.4056 -389.4056 4.1859704e-09 1.8179749e-10 1.4838773e-08 -2.4626596e-09 -389.4056 0 1061044 -389.4056 -389.4056 -2.3571134e-09 -2.5183554e-09 6.7290857e-09 -1.128207e-08 -389.4056 0 Loop time of 0.639681 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404918448 -389.405597519 -389.405597519 Force two-norm initial, final = 0.244803 1.63723e-11 Force max component initial, final = 0.207551 1.35757e-11 Final line search alpha, max atom move = 1 1.35757e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53572 | 0.53572 | 0.53572 | 0.0 | 83.75 Neigh | 0.021911 | 0.021911 | 0.021911 | 0.0 | 3.43 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 3.17 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.13 Other | | 0.06076 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061044 -389.35908 -389.35908 150.362 117.21121 68.519693 265.3551 -389.35908 0 1061100 -389.35998 -389.35998 1.8593196 17.932704 -18.776967 6.4222219 -389.35998 0 1061200 -389.35999 -389.35999 0.37020307 0.064204267 0.2697575 0.77664745 -389.35999 0 1061300 -389.35999 -389.35999 -0.0037102648 0.0048894138 -0.0022322578 -0.01378795 -389.35999 0 1061400 -389.35999 -389.35999 -2.048125e-05 0.00022814337 8.8855762e-05 -0.00037844289 -389.35999 0 Loop time of 0.285431 on 1 procs for 356 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 = -389.359076264 -389.359992703 -389.359992703 Force two-norm initial, final = 0.371966 4.15983e-06 Force max component initial, final = 0.319345 9.29514e-07 Final line search alpha, max atom move = 1 9.29514e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22832 | 0.22832 | 0.22832 | 0.0 | 79.99 Neigh | 0.021044 | 0.021044 | 0.021044 | 0.0 | 7.37 Comm | 0.0093477 | 0.0093477 | 0.0093477 | 0.0 | 3.27 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.11 Other | | 0.02635 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1061400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061400 -389.32147 -389.32147 216.76424 235.81094 66.434259 348.04751 -389.32147 0 1061500 -389.3225 -389.3225 -0.056685761 -0.38978276 -0.18310763 0.40283311 -389.3225 0 1061600 -389.3225 -389.3225 -0.077680688 0.052225538 0.03489451 -0.32016211 -389.3225 0 1061700 -389.3225 -389.3225 -0.0026784096 -0.021149215 0.026402408 -0.013288422 -389.3225 0 1061800 -389.3225 -389.3225 3.6365093e-06 0.00017232685 -0.00019955389 3.8136568e-05 -389.3225 0 1061900 -389.3225 -389.3225 1.8731569e-07 6.0913665e-07 3.2234372e-07 -3.6953329e-07 -389.3225 0 1061966 -389.3225 -389.3225 2.1333116e-09 3.2189613e-09 3.0506367e-09 1.3033677e-10 -389.3225 0 Loop time of 0.482099 on 1 procs for 566 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 = -389.321468385 -389.322498971 -389.322498971 Force two-norm initial, final = 0.519932 1.48828e-11 Force max component initial, final = 0.418945 3.87491e-12 Final line search alpha, max atom move = 1 3.87491e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39411 | 0.39411 | 0.39411 | 0.0 | 81.75 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 5.16 Comm | 0.015646 | 0.015646 | 0.015646 | 0.0 | 3.25 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.04674 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1061966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061966 -389.29229 -389.29229 249.42797 278.21328 58.51941 411.55121 -389.29229 0 1062000 -389.29326 -389.29326 2.8917924 28.835588 -2.7611874 -17.399024 -389.29326 0 1062100 -389.29341 -389.29341 -3.4164445 -8.0360208 -2.8850707 0.67175804 -389.29341 0 1062200 -389.29343 -389.29343 -5.4226595 -4.2241517 -2.9072074 -9.1366193 -389.29343 0 1062300 -389.29343 -389.29343 -0.26048952 0.97281086 -0.92771357 -0.82656586 -389.29343 0 1062400 -389.29343 -389.29343 0.0077338823 0.056284093 -0.037010473 0.0039280268 -389.29343 0 1062500 -389.29343 -389.29343 1.0447121e-06 -4.8952712e-05 -0.00066020448 0.00071229133 -389.29343 0 1062600 -389.29343 -389.29343 -1.5353663e-06 -1.6181316e-06 -1.2202404e-06 -1.7677271e-06 -389.29343 0 1062700 -389.29343 -389.29343 -6.8240791e-10 -1.1875054e-09 6.1896016e-10 -1.4786785e-09 -389.29343 0 1062800 -389.29343 -389.29343 1.615507e-09 1.3804009e-09 1.2045643e-09 2.2615559e-09 -389.29343 0 1062895 -389.29343 -389.29343 -1.3574266e-09 -1.7348594e-09 4.4269875e-11 -2.3816902e-09 -389.29343 0 Loop time of 0.731702 on 1 procs for 929 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 = -389.292290582 -389.293434465 -389.293434465 Force two-norm initial, final = 0.607643 3.75986e-12 Force max component initial, final = 0.495522 2.86761e-12 Final line search alpha, max atom move = 1 2.86761e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59882 | 0.59882 | 0.59882 | 0.0 | 81.84 Neigh | 0.040992 | 0.040992 | 0.040992 | 0.0 | 5.60 Comm | 0.023372 | 0.023372 | 0.023372 | 0.0 | 3.19 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.11 Other | | 0.0675 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1062895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062895 -389.27138 -389.27138 218.23396 196.95675 40.124811 417.62031 -389.27138 0 1062900 -389.27185 -389.27185 4.059693 66.264848 39.366652 -93.452421 -389.27185 0 1063000 -389.27236 -389.27236 5.2133963 5.9341244 7.0893789 2.6166857 -389.27236 0 1063100 -389.27236 -389.27236 1.8232001 1.2979226 2.1684445 2.0032333 -389.27236 0 1063200 -389.27236 -389.27236 0.76850213 1.2276979 0.49020548 0.587603 -389.27236 0 1063300 -389.27236 -389.27236 -0.2489693 -0.13703494 -0.59939938 -0.010473595 -389.27236 0 1063400 -389.27236 -389.27236 -0.0181227 -0.027712822 -0.0079159194 -0.018739359 -389.27236 0 1063500 -389.27236 -389.27236 -0.00059462811 0.00057599595 -0.00020522168 -0.0021546586 -389.27236 0 1063600 -389.27236 -389.27236 -1.6696177e-05 0.0011314683 -0.0011199241 -6.1632718e-05 -389.27236 0 1063700 -389.27236 -389.27236 3.9598907e-07 3.939876e-07 3.9826737e-07 3.9571222e-07 -389.27236 0 1063800 -389.27236 -389.27236 9.6234228e-09 -3.2865934e-09 1.3534179e-08 1.8622683e-08 -389.27236 0 1063900 -389.27236 -389.27236 1.9433889e-10 -2.5457145e-10 2.5499623e-10 5.825919e-10 -389.27236 0 1063910 -389.27236 -389.27236 1.3867845e-09 1.2034926e-09 1.2442297e-09 1.7126312e-09 -389.27236 0 Loop time of 0.783067 on 1 procs for 1015 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 = -389.271383952 -389.272363093 -389.272363093 Force two-norm initial, final = 0.561815 3.2054e-12 Force max component initial, final = 0.502988 2.06251e-12 Final line search alpha, max atom move = 1 2.06251e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64825 | 0.64825 | 0.64825 | 0.0 | 82.78 Neigh | 0.031979 | 0.031979 | 0.031979 | 0.0 | 4.08 Comm | 0.025691 | 0.025691 | 0.025691 | 0.0 | 3.28 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.12 Other | | 0.07599 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1063910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063910 -389.25729 -389.25729 153.96219 51.307816 16.760888 393.81787 -389.25729 0 1064000 -389.25805 -389.25805 -0.28057814 -3.3297633 -0.083995219 2.5720241 -389.25805 0 1064100 -389.25807 -389.25807 1.32297 2.8626098 -0.1241204 1.2304206 -389.25807 0 1064200 -389.25807 -389.25807 1.5403167 2.1075185 0.69070278 1.8227288 -389.25807 0 1064300 -389.25807 -389.25807 -0.025007889 -0.41114465 -0.085093212 0.4212142 -389.25807 0 1064400 -389.25807 -389.25807 0.001465484 -0.012200915 0.0017048493 0.014892518 -389.25807 0 1064500 -389.25807 -389.25807 2.9306105e-06 -3.4293014e-05 2.1433729e-05 2.1651116e-05 -389.25807 0 1064600 -389.25807 -389.25807 -3.0788981e-08 -7.1705677e-08 -7.6234745e-08 5.557348e-08 -389.25807 0 1064700 -389.25807 -389.25807 -3.1093077e-08 -3.1067262e-08 -2.7382718e-08 -3.482925e-08 -389.25807 0 1064800 -389.25807 -389.25807 2.5931887e-09 3.1325835e-09 4.438196e-09 2.0878654e-10 -389.25807 0 1064870 -389.25807 -389.25807 -5.4830088e-09 -1.4928659e-09 -4.1572771e-09 -1.0798883e-08 -389.25807 0 Loop time of 0.715084 on 1 procs for 960 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 = -389.257293572 -389.258067416 -389.258067416 Force two-norm initial, final = 0.481125 1.42336e-11 Force max component initial, final = 0.47445 1.30069e-11 Final line search alpha, max atom move = 1 1.30069e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59375 | 0.59375 | 0.59375 | 0.0 | 83.03 Neigh | 0.028927 | 0.028927 | 0.028927 | 0.0 | 4.05 Comm | 0.024405 | 0.024405 | 0.024405 | 0.0 | 3.41 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.06695 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1064870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064870 -389.24969 -389.24969 88.606046 -82.295815 -1.6164744 349.73043 -389.24969 0 1064900 -389.25016 -389.25016 10.658137 8.8169672 16.167031 6.9904113 -389.25016 0 1065000 -389.25031 -389.25031 2.2357375 0.70623072 0.86672673 5.1342549 -389.25031 0 1065100 -389.25031 -389.25031 -0.99865373 -1.4342362 -0.44575189 -1.1159731 -389.25031 0 1065200 -389.25031 -389.25031 -0.19880577 0.53498337 -0.92697259 -0.20442808 -389.25031 0 1065300 -389.25031 -389.25031 0.00021499828 -0.085939487 0.045217949 0.041366533 -389.25031 0 1065400 -389.25031 -389.25031 0.0060945738 0.062646008 0.0097641677 -0.054126454 -389.25031 0 1065500 -389.25031 -389.25031 -0.0043255182 -0.0073975372 -0.0068045535 0.0012255361 -389.25031 0 1065600 -389.25031 -389.25031 0.00012999976 0.00098658151 0.00040431757 -0.0010008998 -389.25031 0 1065700 -389.25031 -389.25031 2.7757414e-07 2.7768703e-07 2.8086995e-07 2.7416543e-07 -389.25031 0 1065800 -389.25031 -389.25031 -3.3142894e-08 -3.7865267e-08 -4.2573377e-08 -1.8990037e-08 -389.25031 0 1065802 -389.25031 -389.25031 5.4385026e-09 7.5373812e-09 6.698395e-09 2.0797316e-09 -389.25031 0 Loop time of 0.716444 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24969389 -389.25031063 -389.25031063 Force two-norm initial, final = 0.434742 1.35369e-11 Force max component initial, final = 0.421419 9.08546e-12 Final line search alpha, max atom move = 1 9.08546e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59727 | 0.59727 | 0.59727 | 0.0 | 83.37 Neigh | 0.025219 | 0.025219 | 0.025219 | 0.0 | 3.52 Comm | 0.024154 | 0.024154 | 0.024154 | 0.0 | 3.37 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.12 Other | | 0.06874 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 65 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 : 1065802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065802 -389.24903 -389.24903 55.145038 -132.24856 -7.3881279 305.0718 -389.24903 0 1065900 -389.24953 -389.24953 2.9573357 1.0976359 0.6540113 7.12036 -389.24953 0 1066000 -389.24953 -389.24953 -0.19341187 -1.0417129 -0.11423906 0.57571634 -389.24953 0 1066100 -389.24953 -389.24953 -0.0047050438 -0.11024877 0.18565248 -0.08951884 -389.24953 0 1066200 -389.24953 -389.24953 0.0019846796 -0.0045202576 -0.022787573 0.033261869 -389.24953 0 1066300 -389.24953 -389.24953 0.0023029285 0.0017278414 0.0028556138 0.0023253302 -389.24953 0 1066400 -389.24953 -389.24953 3.8056595e-07 1.5177587e-06 -4.3861452e-07 6.2553663e-08 -389.24953 0 1066500 -389.24953 -389.24953 1.356393e-07 1.3866952e-07 1.3924196e-07 1.2900641e-07 -389.24953 0 1066556 -389.24953 -389.24953 6.6122007e-09 1.4686775e-09 -6.1474591e-09 2.4515384e-08 -389.24953 0 Loop time of 0.581136 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249025626 -389.249532869 -389.249532869 Force two-norm initial, final = 0.402713 3.06657e-11 Force max component initial, final = 0.367651 2.95339e-11 Final line search alpha, max atom move = 1 2.95339e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47687 | 0.47687 | 0.47687 | 0.0 | 82.06 Neigh | 0.028025 | 0.028025 | 0.028025 | 0.0 | 4.82 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 3.41 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.11 Other | | 0.0556 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066556 -389.25602 -389.25602 19.39143 -140.91097 -2.8899953 201.97526 -389.25602 0 1066600 -389.25632 -389.25632 -0.63655955 -0.6649474 -0.78388772 -0.46084353 -389.25632 0 1066700 -389.25633 -389.25633 0.098053926 0.022357536 0.61190013 -0.34009589 -389.25633 0 1066800 -389.25633 -389.25633 0.14289835 0.58098855 -0.10768142 -0.044612074 -389.25633 0 1066900 -389.25633 -389.25633 0.044832304 -0.040083411 0.14912963 0.025450692 -389.25633 0 1067000 -389.25633 -389.25633 4.9524784e-05 9.9484895e-05 6.5791757e-05 -1.6702299e-05 -389.25633 0 1067100 -389.25633 -389.25633 5.252028e-06 -3.7427655e-06 6.4567903e-06 1.3042059e-05 -389.25633 0 1067200 -389.25633 -389.25633 3.6225354e-07 4.2526594e-07 3.7010227e-07 2.913924e-07 -389.25633 0 1067300 -389.25633 -389.25633 1.04795e-09 7.2568013e-10 1.7624484e-09 6.5572138e-10 -389.25633 0 1067307 -389.25633 -389.25633 4.5988427e-10 1.1402585e-09 6.0485314e-09 -5.8091371e-09 -389.25633 0 Loop time of 0.564706 on 1 procs for 751 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 = -389.256018008 -389.256328747 -389.256328747 Force two-norm initial, final = 0.300638 1.30131e-11 Force max component initial, final = 0.243428 7.29032e-12 Final line search alpha, max atom move = 1 7.29032e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48172 | 0.48172 | 0.48172 | 0.0 | 85.30 Neigh | 0.0078661 | 0.0078661 | 0.0078661 | 0.0 | 1.39 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.29 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.13 Other | | 0.05564 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1067307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067307 -389.2698 -389.2698 -22.398076 -130.54948 -0.68259319 64.03784 -389.2698 0 1067400 -389.27013 -389.27013 0.064500246 0.071230182 0.053103279 0.069167277 -389.27013 0 1067500 -389.27013 -389.27013 0.00086909136 0.0010752757 0.00081518296 0.00071681545 -389.27013 0 1067600 -389.27013 -389.27013 -1.7398162e-05 -3.2069338e-05 2.4684686e-05 -4.4809835e-05 -389.27013 0 1067700 -389.27013 -389.27013 5.786743e-10 1.5919538e-08 -2.5333392e-08 1.1149877e-08 -389.27013 0 1067800 -389.27013 -389.27013 3.5160324e-09 6.703557e-09 -2.0244732e-10 4.0469874e-09 -389.27013 0 1067803 -389.27013 -389.27013 -9.9816364e-10 -1.8558785e-09 -1.2920486e-10 -1.0094076e-09 -389.27013 0 Loop time of 0.365721 on 1 procs for 496 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 = -389.269796041 -389.270133846 -389.270133846 Force two-norm initial, final = 0.187988 3.09161e-12 Force max component initial, final = 0.157348 2.23723e-12 Final line search alpha, max atom move = 1 2.23723e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31249 | 0.31249 | 0.31249 | 0.0 | 85.44 Neigh | 0.0047767 | 0.0047767 | 0.0047767 | 0.0 | 1.31 Comm | 0.012059 | 0.012059 | 0.012059 | 0.0 | 3.30 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.12 Other | | 0.03583 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1067803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067803 -389.28959 -389.28959 -53.677653 -119.51643 -6.4856031 -35.030926 -389.28959 0 1067900 -389.29006 -389.29006 0.32806579 0.090040618 0.13227267 0.76188408 -389.29006 0 1068000 -389.29006 -389.29006 -0.092584993 -0.13072302 -0.12734198 -0.019689983 -389.29006 0 1068069 -389.29006 -389.29006 -0.00034251177 -0.0014086505 0.0037534832 -0.003372368 -389.29006 0 Loop time of 0.201221 on 1 procs for 266 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289590056 -389.29006146 -389.29006146 Force two-norm initial, final = 0.167794 1.17771e-05 Force max component initial, final = 0.144043 4.52284e-06 Final line search alpha, max atom move = 1 4.52284e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1679 | 0.1679 | 0.1679 | 0.0 | 83.44 Neigh | 0.0064006 | 0.0064006 | 0.0064006 | 0.0 | 3.18 Comm | 0.0067744 | 0.0067744 | 0.0067744 | 0.0 | 3.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.12 Other | | 0.01986 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1068069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068069 -389.31118 -389.31118 -67.888276 -110.26217 -8.1094027 -85.293261 -389.31118 0 1068100 -389.31161 -389.31161 -18.701355 -40.100658 -5.2702885 -10.733117 -389.31161 0 1068200 -389.31164 -389.31164 -4.3601446 -7.6156093 -3.4112957 -2.0535288 -389.31164 0 1068300 -389.31165 -389.31165 -0.12989243 0.30224114 -0.13762422 -0.55429421 -389.31165 0 1068400 -389.31165 -389.31165 0.200495 0.66961111 0.12685484 -0.19498094 -389.31165 0 1068449 -389.31165 -389.31165 0.0064763653 0.028290661 -0.059813712 0.050952147 -389.31165 0 Loop time of 0.360173 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311182179 -389.311646477 -389.311646477 Force two-norm initial, final = 0.180897 0.000117097 Force max component initial, final = 0.132874 7.20624e-05 Final line search alpha, max atom move = 1 7.20624e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25973 | 0.25973 | 0.25973 | 0.0 | 72.11 Neigh | 0.055218 | 0.055218 | 0.055218 | 0.0 | 15.33 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 3.79 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.11 Other | | 0.03109 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 116 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 : 1068449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068449 -389.32927 -389.32927 -57.444925 -67.828892 -17.878509 -86.627374 -389.32927 0 1068500 -389.32953 -389.32953 0.12661254 0.32331364 1.6745965 -1.6180725 -389.32953 0 1068600 -389.32954 -389.32954 0.10348616 0.086592969 0.095065338 0.12880017 -389.32954 0 1068700 -389.32954 -389.32954 -0.0018584359 -0.012625787 -0.0028205359 0.0098710156 -389.32954 0 1068800 -389.32954 -389.32954 -3.3346525e-05 -0.00011082671 -3.7839063e-05 4.8626198e-05 -389.32954 0 1068806 -389.32954 -389.32954 1.2373309e-06 1.4055353e-06 1.2120611e-06 1.0943963e-06 -389.32954 0 Loop time of 0.256282 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.329266737 -389.329540449 -389.329540449 Force two-norm initial, final = 0.142199 8.46954e-08 Force max component initial, final = 0.104377 2.05807e-08 Final line search alpha, max atom move = 0.5 1.02903e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21552 | 0.21552 | 0.21552 | 0.0 | 84.09 Neigh | 0.0075169 | 0.0075169 | 0.0075169 | 0.0 | 2.93 Comm | 0.0086179 | 0.0086179 | 0.0086179 | 0.0 | 3.36 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.10 Other | | 0.02428 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1068806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068806 -389.33966 -389.33966 -15.613183 25.808662 -27.67543 -44.972782 -389.33966 0 1068900 -389.3397 -389.3397 0.64267973 1.3894283 -0.21578458 0.75439546 -389.3397 0 1069000 -389.3397 -389.3397 0.48850012 0.5075111 0.45001712 0.50797212 -389.3397 0 1069100 -389.3397 -389.3397 0.09051185 0.16485479 -0.21727842 0.32395918 -389.3397 0 1069200 -389.3397 -389.3397 -0.01782919 -0.020293628 -0.025079911 -0.0081140328 -389.3397 0 1069300 -389.3397 -389.3397 0.00035893481 -0.00051286839 0.00019135461 0.0013983182 -389.3397 0 1069400 -389.3397 -389.3397 6.5525748e-07 1.8408342e-06 9.2487799e-06 -9.1238416e-06 -389.3397 0 1069500 -389.3397 -389.3397 -1.1876166e-07 -1.8620464e-07 -1.3430153e-07 -3.5778809e-08 -389.3397 0 1069600 -389.3397 -389.3397 6.6959322e-09 4.9234476e-08 1.200223e-08 -4.114891e-08 -389.3397 0 1069631 -389.3397 -389.3397 -3.2435547e-09 -7.1236821e-09 -5.5992797e-09 2.9922976e-09 -389.3397 0 Loop time of 0.639197 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339657999 -389.339704251 -389.339704251 Force two-norm initial, final = 0.0726909 1.55681e-11 Force max component initial, final = 0.0541804 8.58118e-12 Final line search alpha, max atom move = 1 8.58118e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54298 | 0.54298 | 0.54298 | 0.0 | 84.95 Neigh | 0.011341 | 0.011341 | 0.011341 | 0.0 | 1.77 Comm | 0.020197 | 0.020197 | 0.020197 | 0.0 | 3.16 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.13 Other | | 0.06367 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1069631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069631 -389.339 -389.339 24.959639 99.837328 -31.2137 6.2552894 -389.339 0 1069700 -389.33904 -389.33904 -0.35922161 -0.40035756 -0.30176826 -0.37553901 -389.33904 0 1069800 -389.33904 -389.33904 -8.4476786e-05 -0.00039791981 0.00021735022 -7.2860769e-05 -389.33904 0 1069900 -389.33904 -389.33904 -6.9544035e-05 -4.9155512e-05 -7.7239263e-05 -8.2237332e-05 -389.33904 0 1070000 -389.33904 -389.33904 4.9707392e-08 -9.8104844e-09 9.3331466e-08 6.5601196e-08 -389.33904 0 1070026 -389.33904 -389.33904 7.2832381e-08 1.3563529e-07 1.5675212e-08 6.7186635e-08 -389.33904 0 Loop time of 0.270513 on 1 procs for 395 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 = -389.339003154 -389.339037216 -389.339037216 Force two-norm initial, final = 0.127432 3.17839e-10 Force max component initial, final = 0.120272 1.63383e-10 Final line search alpha, max atom move = 1 1.63383e-10 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23447 | 0.23447 | 0.23447 | 0.0 | 86.68 Neigh | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.39 Comm | 0.008321 | 0.008321 | 0.008321 | 0.0 | 3.08 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.12 Other | | 0.02625 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1070026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070026 -389.3247 -389.3247 58.68998 149.12019 -22.74216 49.691913 -389.3247 0 1070100 -389.32497 -389.32497 2.3330498 1.7724284 2.7260931 2.5006278 -389.32497 0 1070200 -389.32497 -389.32497 -0.64912616 -0.29465775 -1.0068743 -0.64584644 -389.32497 0 1070300 -389.32497 -389.32497 0.25277248 0.55464761 -0.18526309 0.38893291 -389.32497 0 1070400 -389.32497 -389.32497 -0.0022751514 -0.0021195485 -0.0033561952 -0.0013497106 -389.32497 0 1070500 -389.32497 -389.32497 -0.00038686902 -0.00034523233 -0.00041927794 -0.00039609679 -389.32497 0 1070600 -389.32497 -389.32497 -3.1597037e-07 2.9115652e-06 -4.9060485e-07 -3.3688715e-06 -389.32497 0 1070700 -389.32497 -389.32497 -4.8371749e-09 -4.9780856e-09 -4.7046009e-09 -4.8288383e-09 -389.32497 0 1070736 -389.32497 -389.32497 -6.5074337e-10 -7.0412807e-10 -7.1181705e-10 -5.3628499e-10 -389.32497 0 Loop time of 0.50773 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324696241 -389.32497332 -389.32497332 Force two-norm initial, final = 0.19846 2.9167e-12 Force max component initial, final = 0.17965 8.57732e-13 Final line search alpha, max atom move = 1 8.57732e-13 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43537 | 0.43537 | 0.43537 | 0.0 | 85.75 Neigh | 0.005779 | 0.005779 | 0.005779 | 0.0 | 1.14 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.13 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.13 Other | | 0.04994 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1070736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070736 -389.29457 -389.29457 85.704138 165.90921 1.6511067 89.552095 -389.29457 0 1070800 -389.29535 -389.29535 2.1478432 2.0335307 2.1755068 2.2344923 -389.29535 0 1070900 -389.29535 -389.29535 0.16943907 -0.77859833 0.29569385 0.99122169 -389.29535 0 1071000 -389.29536 -389.29536 0.72671423 0.44922806 0.94755865 0.78335599 -389.29536 0 1071100 -389.29536 -389.29536 -0.26018794 -0.39363638 -0.16160142 -0.22532603 -389.29536 0 1071200 -389.29536 -389.29536 0.0026916851 0.005490279 0.0058843248 -0.0032995484 -389.29536 0 1071300 -389.29536 -389.29536 -0.00045477567 -0.00033296921 -0.0005571969 -0.00047416089 -389.29536 0 1071400 -389.29536 -389.29536 4.284408e-05 4.7711587e-05 6.6385056e-05 1.4435597e-05 -389.29536 0 1071500 -389.29536 -389.29536 -2.1183457e-08 -1.6933129e-08 1.6839485e-07 -2.1501209e-07 -389.29536 0 1071565 -389.29536 -389.29536 4.6839212e-09 -3.8838399e-08 2.7548898e-09 5.0135273e-08 -389.29536 0 Loop time of 0.609607 on 1 procs for 829 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 = -389.294566887 -389.295355149 -389.295355149 Force two-norm initial, final = 0.245905 8.65405e-11 Force max component initial, final = 0.199901 6.04109e-11 Final line search alpha, max atom move = 1 6.04109e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52176 | 0.52176 | 0.52176 | 0.0 | 85.59 Neigh | 0.0064671 | 0.0064671 | 0.0064671 | 0.0 | 1.06 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 3.16 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.13 Other | | 0.06117 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1071565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071565 -389.24706 -389.24706 100.90704 141.83957 24.975057 135.9065 -389.24706 0 1071600 -389.24864 -389.24864 -2.7133643 2.9775147 -8.6318975 -2.48571 -389.24864 0 1071700 -389.24867 -389.24867 -0.97999973 -0.71394878 0.34921656 -2.575267 -389.24867 0 1071800 -389.24867 -389.24867 0.03731716 -0.88516225 -0.86135218 1.8584659 -389.24867 0 1071900 -389.24867 -389.24867 -0.20478943 0.073688252 -0.12842318 -0.55963337 -389.24867 0 1072000 -389.24867 -389.24867 -0.076158549 -0.07121254 -0.093393725 -0.063869382 -389.24867 0 1072100 -389.24867 -389.24867 -0.00044245742 -0.00033256989 -0.00041436651 -0.00058043586 -389.24867 0 1072200 -389.24867 -389.24867 -9.0581864e-07 -1.0453722e-07 -1.0708368e-06 -1.5420819e-06 -389.24867 0 1072300 -389.24867 -389.24867 3.1699129e-09 8.011981e-10 1.0616131e-08 -1.9075909e-09 -389.24867 0 1072391 -389.24867 -389.24867 6.785026e-09 4.0424338e-09 8.6512281e-09 7.6614161e-09 -389.24867 0 Loop time of 0.604527 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2470624 -389.248669134 -389.248669134 Force two-norm initial, final = 0.278228 1.51825e-11 Force max component initial, final = 0.170928 1.04271e-11 Final line search alpha, max atom move = 1 1.04271e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50759 | 0.50759 | 0.50759 | 0.0 | 83.96 Neigh | 0.017566 | 0.017566 | 0.017566 | 0.0 | 2.91 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 3.31 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Other | | 0.05845 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1072391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072391 -389.18193 -389.18193 88.61269 74.559535 35.586583 155.69195 -389.18193 0 1072400 -389.18411 -389.18411 -14.162707 1.2670367 17.617334 -61.372491 -389.18411 0 1072500 -389.18423 -389.18423 1.7325294 1.3603361 2.1106188 1.7266333 -389.18423 0 1072600 -389.18423 -389.18423 0.40888548 0.5131412 0.29776199 0.41575325 -389.18423 0 1072700 -389.18423 -389.18423 -0.078348117 -0.014312587 -0.1223648 -0.098366967 -389.18423 0 1072800 -389.18423 -389.18423 0.0081204699 0.0090884332 0.0074695813 0.0078033953 -389.18423 0 1072843 -389.18423 -389.18423 -0.00022669548 -0.00027902447 -0.00023228488 -0.0001687771 -389.18423 0 Loop time of 0.351315 on 1 procs for 452 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 = -389.181925826 -389.184231082 -389.184231082 Force two-norm initial, final = 0.277783 4.91367e-07 Force max component initial, final = 0.187655 3.36378e-07 Final line search alpha, max atom move = 1 3.36378e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29032 | 0.29032 | 0.29032 | 0.0 | 82.64 Neigh | 0.01512 | 0.01512 | 0.01512 | 0.0 | 4.30 Comm | 0.011413 | 0.011413 | 0.011413 | 0.0 | 3.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.03395 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1072843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072843 -389.10029 -389.10029 63.630354 -25.47329 29.611205 186.75315 -389.10029 0 1072900 -389.10319 -389.10319 1.7226633 4.8999928 -2.5434668 2.8114639 -389.10319 0 1073000 -389.10319 -389.10319 3.149025 1.9278823 3.3177355 4.2014572 -389.10319 0 1073100 -389.1032 -389.1032 -0.06893256 1.0220293 -1.2036165 -0.025210513 -389.1032 0 1073200 -389.1032 -389.1032 -0.28991502 0.11617548 -0.54883118 -0.43708936 -389.1032 0 1073300 -389.1032 -389.1032 -0.019102461 -0.023141639 -0.018379362 -0.01578638 -389.1032 0 1073400 -389.1032 -389.1032 -5.0165453e-05 -1.2124419e-05 -4.1627331e-05 -9.6744607e-05 -389.1032 0 1073500 -389.1032 -389.1032 -2.4601564e-06 1.1756011e-05 -2.7190279e-06 -1.6417452e-05 -389.1032 0 1073600 -389.1032 -389.1032 -1.053424e-07 -6.2907916e-08 -2.8367453e-07 3.0555236e-08 -389.1032 0 1073616 -389.1032 -389.1032 8.0306947e-09 -1.0834541e-08 8.892765e-09 2.603386e-08 -389.1032 0 Loop time of 0.578619 on 1 procs for 773 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100289811 -389.103198185 -389.103198185 Force two-norm initial, final = 0.306518 5.74531e-11 Force max component initial, final = 0.225127 3.13823e-11 Final line search alpha, max atom move = 1 3.13823e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48917 | 0.48917 | 0.48917 | 0.0 | 84.54 Neigh | 0.013102 | 0.013102 | 0.013102 | 0.0 | 2.26 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.21 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.12 Other | | 0.0569 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073616 -389.00703 -389.00703 81.292279 -58.278998 18.650418 283.50542 -389.00703 0 1073700 -389.01092 -389.01092 7.4608086 7.2812638 20.383206 -5.2820438 -389.01092 0 1073800 -389.01092 -389.01092 -0.73218945 -0.06742994 -1.167752 -0.96138637 -389.01092 0 1073900 -389.01092 -389.01092 -0.10486842 -0.19448929 -0.074109795 -0.046006189 -389.01092 0 1074000 -389.01092 -389.01092 -0.045163497 -0.22972035 0.44774717 -0.35351731 -389.01092 0 1074100 -389.01092 -389.01092 -0.017519418 -0.010962097 -0.022423222 -0.019172934 -389.01092 0 1074200 -389.01092 -389.01092 -6.1470569e-05 -0.00041143617 0.00031392409 -8.6899629e-05 -389.01092 0 1074300 -389.01092 -389.01092 -3.7604371e-05 -3.0850922e-05 -4.3754301e-05 -3.8207891e-05 -389.01092 0 1074400 -389.01092 -389.01092 5.9203723e-10 1.6267278e-09 2.1370912e-09 -1.9877074e-09 -389.01092 0 1074500 -389.01092 -389.01092 2.4577304e-09 1.0113028e-09 5.6128928e-09 7.489957e-10 -389.01092 0 1074518 -389.01092 -389.01092 -3.0551792e-09 -2.6581746e-09 -5.6432647e-09 -8.6409838e-10 -389.01092 0 Loop time of 0.679413 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007033716 -389.010923954 -389.010923954 Force two-norm initial, final = 0.416366 7.7869e-12 Force max component initial, final = 0.341807 6.8042e-12 Final line search alpha, max atom move = 1 6.8042e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5694 | 0.5694 | 0.5694 | 0.0 | 83.81 Neigh | 0.020922 | 0.020922 | 0.020922 | 0.0 | 3.08 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 3.23 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.13 Other | | 0.06608 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1074518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074518 -388.91096 -388.91096 108.19799 -50.659597 -1.8051829 377.05874 -388.91096 0 1074600 -388.9154 -388.9154 -23.654298 -26.461123 -22.513253 -21.988519 -388.9154 0 1074700 -388.91541 -388.91541 -0.085750748 0.079055086 1.2248694 -1.5611768 -388.91541 0 1074800 -388.91541 -388.91541 -0.28950423 -0.15810367 0.29720186 -1.0076109 -388.91541 0 1074900 -388.91541 -388.91541 -0.055460986 -0.05499319 -0.049878876 -0.061510891 -388.91541 0 1075000 -388.91541 -388.91541 0.015366041 0.025872093 0.011970386 0.0082556433 -388.91541 0 1075073 -388.91541 -388.91541 -0.00039397935 -0.00041168033 -0.00031635404 -0.00045390367 -388.91541 0 Loop time of 0.440292 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.910957619 -388.915407519 -388.915407519 Force two-norm initial, final = 0.513154 8.70111e-07 Force max component initial, final = 0.454692 5.47282e-07 Final line search alpha, max atom move = 1 5.47282e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35919 | 0.35919 | 0.35919 | 0.0 | 81.58 Neigh | 0.024117 | 0.024117 | 0.024117 | 0.0 | 5.48 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 3.29 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04188 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1075073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075073 -388.81875 -388.81875 134.3479 -31.45842 -14.854676 449.35679 -388.81875 0 1075100 -388.82346 -388.82346 -70.616491 -80.355892 -59.747039 -71.746541 -388.82346 0 1075200 -388.82377 -388.82377 -1.4903735 -4.0638886 -3.5197105 3.1124785 -388.82377 0 1075300 -388.82377 -388.82377 -1.1861015 -1.5155023 -0.95231141 -1.0904908 -388.82377 0 1075400 -388.82377 -388.82377 -0.25808457 0.32898951 -0.21573374 -0.88750949 -388.82377 0 1075500 -388.82377 -388.82377 -0.0043632968 -0.023938962 -0.0028309382 0.01368001 -388.82377 0 1075600 -388.82377 -388.82377 -0.00065497571 -0.00069774541 -0.00073121602 -0.00053596568 -388.82377 0 1075700 -388.82377 -388.82377 -3.1544026e-05 -3.0847201e-05 -3.4189393e-05 -2.9595483e-05 -388.82377 0 1075800 -388.82377 -388.82377 -1.635742e-07 2.1376107e-06 3.2154077e-06 -5.843741e-06 -388.82377 0 1075900 -388.82377 -388.82377 1.3569075e-08 -4.0578471e-08 4.0364808e-08 4.0920888e-08 -388.82377 0 1075945 -388.82377 -388.82377 -5.3238471e-09 -3.0174959e-09 -1.004603e-08 -2.9080153e-09 -388.82377 0 Loop time of 0.679483 on 1 procs for 872 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 = -388.818751119 -388.823774855 -388.823774855 Force two-norm initial, final = 0.588464 1.53447e-11 Force max component initial, final = 0.542034 1.21228e-11 Final line search alpha, max atom move = 1 1.21228e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56073 | 0.56073 | 0.56073 | 0.0 | 82.52 Neigh | 0.030994 | 0.030994 | 0.030994 | 0.0 | 4.56 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 3.23 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.12 Other | | 0.0648 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 1075945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075945 -388.84295 -388.84295 -153.42439 -49.744756 -92.453295 -318.07511 -388.84295 0 1076000 -388.8441 -388.8441 -34.727567 -37.150899 -23.203269 -43.828532 -388.8441 0 1076100 -388.84422 -388.84422 10.7152 18.615732 13.342031 0.18783552 -388.84422 0 1076200 -388.84425 -388.84425 -1.4571918 2.841859 2.1776476 -9.3910821 -388.84425 0 1076300 -388.84425 -388.84425 -0.081860085 -0.15182667 0.037021075 -0.13077466 -388.84425 0 1076400 -388.84425 -388.84425 -0.70474543 -0.78369928 -0.70708335 -0.62345365 -388.84425 0 1076500 -388.84425 -388.84425 0.046622021 0.42384045 -0.098231073 -0.18574331 -388.84425 0 1076600 -388.84425 -388.84425 0.0053184687 -0.040207967 0.055091055 0.0010723188 -388.84425 0 1076700 -388.84425 -388.84425 0.013464337 0.012752469 0.012464177 0.015176363 -388.84425 0 1076800 -388.84425 -388.84425 -1.3160358e-08 -1.0875851e-08 -6.3015497e-08 3.4410274e-08 -388.84425 0 1076900 -388.84425 -388.84425 8.6913824e-09 3.1108534e-08 7.8999999e-09 -1.2934386e-08 -388.84425 0 1076925 -388.84425 -388.84425 5.6637741e-09 2.3138482e-09 2.9858472e-09 1.1691627e-08 -388.84425 0 Loop time of 0.872674 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842948691 -388.844253888 -388.844253888 Force two-norm initial, final = 0.412331 1.56229e-11 Force max component initial, final = 0.383834 1.41094e-11 Final line search alpha, max atom move = 1 1.41094e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62939 | 0.62939 | 0.62939 | 0.0 | 72.12 Neigh | 0.13438 | 0.13438 | 0.13438 | 0.0 | 15.40 Comm | 0.032241 | 0.032241 | 0.032241 | 0.0 | 3.69 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.11 Other | | 0.07553 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 324 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076925 -388.75617 -388.75617 164.88781 23.319396 -20.273181 491.61722 -388.75617 0 1077000 -388.76176 -388.76176 22.376934 41.788008 -11.593569 36.936364 -388.76176 0 1077100 -388.76189 -388.76189 0.62528264 0.1902846 0.86272326 0.82284006 -388.76189 0 1077200 -388.76189 -388.76189 0.02955906 -0.099696971 -0.17546575 0.3638399 -388.76189 0 1077300 -388.76189 -388.76189 0.0011557679 0.0065330608 -0.0072849662 0.004219209 -388.76189 0 1077400 -388.76189 -388.76189 0.00012697856 -0.00070712268 0.0027149653 -0.001626907 -388.76189 0 1077500 -388.76189 -388.76189 2.9293173e-07 -1.0703998e-06 1.1070256e-06 8.421694e-07 -388.76189 0 1077582 -388.76189 -388.76189 2.7330548e-07 2.9061456e-07 2.4744859e-07 2.818533e-07 -388.76189 0 Loop time of 0.544206 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.756173154 -388.761888315 -388.761888315 Force two-norm initial, final = 0.6348 6.78742e-10 Force max component initial, final = 0.59305 3.50808e-10 Final line search alpha, max atom move = 1 3.50808e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41799 | 0.41799 | 0.41799 | 0.0 | 76.81 Neigh | 0.056338 | 0.056338 | 0.056338 | 0.0 | 10.35 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 3.52 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.12 Other | | 0.04991 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1077582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077582 -388.69161 -388.69161 236.94339 174.32553 22.175221 514.32943 -388.69161 0 1077600 -388.69685 -388.69685 -90.314546 -103.93074 -62.028517 -104.98438 -388.69685 0 1077700 -388.69824 -388.69824 7.1787013 3.8782803 11.361213 6.2966108 -388.69824 0 1077800 -388.69829 -388.69829 1.0476316 0.49116306 0.94050918 1.7112224 -388.69829 0 1077900 -388.69829 -388.69829 -0.225595 0.15870088 -0.51118241 -0.32430347 -388.69829 0 1078000 -388.69829 -388.69829 -0.046649183 -0.058859163 -0.038521261 -0.042567126 -388.69829 0 1078100 -388.69829 -388.69829 -0.00060510931 -0.00088009577 -0.00039047102 -0.00054476114 -388.69829 0 1078200 -388.69829 -388.69829 -1.6368535e-06 -5.0005295e-06 4.5000453e-06 -4.4100762e-06 -388.69829 0 1078238 -388.69829 -388.69829 -7.0814875e-06 2.2228673e-05 -3.5745011e-05 -7.7281245e-06 -388.69829 0 Loop time of 0.536251 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69160937 -388.698288475 -388.698288475 Force two-norm initial, final = 0.689644 5.22755e-08 Force max component initial, final = 0.6208 4.31838e-08 Final line search alpha, max atom move = 1 4.31838e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4217 | 0.4217 | 0.4217 | 0.0 | 78.64 Neigh | 0.044831 | 0.044831 | 0.044831 | 0.0 | 8.36 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 3.43 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.13 Other | | 0.05053 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1078238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078238 -388.64911 -388.64911 243.879 245.85712 27.801153 457.97871 -388.64911 0 1078300 -388.65508 -388.65508 34.808137 29.200179 66.521612 8.7026189 -388.65508 0 1078400 -388.65569 -388.65569 -29.559723 -29.053464 -28.792706 -30.833 -388.65569 0 1078500 -388.65571 -388.65571 -0.53237348 -1.5569608 -0.47183845 0.43167883 -388.65571 0 1078600 -388.65571 -388.65571 -0.016177838 0.032825836 -0.019606517 -0.061752835 -388.65571 0 1078700 -388.65571 -388.65571 -0.0012328463 0.00041166275 -0.0025257657 -0.0015844359 -388.65571 0 1078800 -388.65571 -388.65571 -3.9801241e-05 -0.00018498374 -6.031607e-05 0.00012589608 -388.65571 0 1078900 -388.65571 -388.65571 -1.6564672e-05 -7.4698255e-07 1.1293025e-05 -6.0240058e-05 -388.65571 0 1079000 -388.65571 -388.65571 -3.0887202e-07 -1.0540824e-06 -9.6212619e-07 1.0895925e-06 -388.65571 0 1079100 -388.65571 -388.65571 9.6393429e-08 4.1486221e-08 1.8554859e-07 6.2145478e-08 -388.65571 0 1079136 -388.65571 -388.65571 8.4981917e-09 9.0341831e-09 7.3900762e-09 9.0703158e-09 -388.65571 0 Loop time of 0.736022 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649106389 -388.65571113 -388.65571113 Force two-norm initial, final = 0.653442 1.94322e-11 Force max component initial, final = 0.553248 1.09567e-11 Final line search alpha, max atom move = 1 1.09567e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55845 | 0.55845 | 0.55845 | 0.0 | 75.87 Neigh | 0.085304 | 0.085304 | 0.085304 | 0.0 | 11.59 Comm | 0.0262 | 0.0262 | 0.0262 | 0.0 | 3.56 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.11 Other | | 0.0651 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 201 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079136 -388.62657 -388.62657 212.08996 279.30066 3.2064782 353.76273 -388.62657 0 1079200 -388.63132 -388.63132 47.234117 -9.8539449 3.8408296 147.71547 -388.63132 0 1079300 -388.63211 -388.63211 0.49349781 -2.5524799 0.35450995 3.6784633 -388.63211 0 1079400 -388.63212 -388.63212 -3.3699218 -1.3486398 -3.0688266 -5.6922989 -388.63212 0 1079500 -388.63212 -388.63212 0.14349333 0.23848235 0.1254605 0.066537146 -388.63212 0 1079600 -388.63212 -388.63212 -0.0002629142 -0.00067432685 0.0022455138 -0.0023599296 -388.63212 0 1079700 -388.63212 -388.63212 7.6810831e-06 -3.0302182e-05 0.00099772332 -0.00094437789 -388.63212 0 1079800 -388.63212 -388.63212 4.9572745e-07 4.3532732e-07 2.1332676e-06 -1.0814126e-06 -388.63212 0 1079900 -388.63212 -388.63212 -1.3713543e-08 -1.3488804e-07 -1.1986438e-07 2.1361179e-07 -388.63212 0 1079931 -388.63212 -388.63212 3.7248858e-08 -1.233675e-08 4.3289217e-08 8.0794107e-08 -388.63212 0 Loop time of 0.650791 on 1 procs for 795 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 = -388.626573448 -388.63211904 -388.63211904 Force two-norm initial, final = 0.562601 1.1261e-10 Force max component initial, final = 0.427794 9.76986e-11 Final line search alpha, max atom move = 1 9.76986e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51636 | 0.51636 | 0.51636 | 0.0 | 79.34 Neigh | 0.04951 | 0.04951 | 0.04951 | 0.0 | 7.61 Comm | 0.022176 | 0.022176 | 0.022176 | 0.0 | 3.41 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.12 Other | | 0.06182 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 1079931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079931 -388.61845 -388.61845 153.17266 272.96056 -22.721869 209.27929 -388.61845 0 1080000 -388.62046 -388.62046 -5.3527333 -6.4985868 -1.4108098 -8.1488033 -388.62046 0 1080100 -388.62055 -388.62055 0.8228716 0.89270861 0.40839176 1.1675144 -388.62055 0 1080200 -388.62055 -388.62055 0.97855926 -0.0084083589 2.3021214 0.64196475 -388.62055 0 1080300 -388.62055 -388.62055 -0.028375183 -0.13992778 0.059619481 -0.0048172526 -388.62055 0 1080400 -388.62055 -388.62055 0.0054486453 0.019269252 0.0011598407 -0.0040831566 -388.62055 0 1080435 -388.62055 -388.62055 -0.0014346707 -0.0030711861 -0.0023958182 0.0011629923 -388.62055 0 Loop time of 0.38693 on 1 procs for 504 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 = -388.618445418 -388.620549088 -388.620549088 Force two-norm initial, final = 0.427083 4.94671e-06 Force max component initial, final = 0.33041 3.71877e-06 Final line search alpha, max atom move = 1 3.71877e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30536 | 0.30536 | 0.30536 | 0.0 | 78.92 Neigh | 0.032238 | 0.032238 | 0.032238 | 0.0 | 8.33 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 3.42 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.12 Other | | 0.03554 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1080435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080435 -388.61504 -388.61504 95.828251 203.96038 -21.256837 104.78121 -388.61504 0 1080500 -388.6157 -388.6157 -1.535159 3.3326739 -2.6975179 -5.2406331 -388.6157 0 1080600 -388.61571 -388.61571 -0.11497336 -0.092143759 -0.095209897 -0.15756643 -388.61571 0 1080700 -388.61572 -388.61572 -0.1413465 -0.19535255 -0.22586615 -0.0028208045 -388.61572 0 1080800 -388.61572 -388.61572 -6.0881738e-05 -0.0074866354 0.009354811 -0.0020508208 -388.61572 0 1080900 -388.61572 -388.61572 7.5942001e-09 1.558233e-06 2.2615857e-05 -2.4151307e-05 -388.61572 0 1081000 -388.61572 -388.61572 2.6551001e-08 3.3071767e-07 -1.0916763e-07 -1.4189704e-07 -388.61572 0 1081100 -388.61572 -388.61572 -3.6987667e-09 -4.1809983e-09 -1.8725837e-09 -5.042718e-09 -388.61572 0 1081104 -388.61572 -388.61572 6.7572453e-10 1.6841198e-09 9.8655462e-10 -6.4350077e-10 -388.61572 0 Loop time of 0.523748 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615039259 -388.615715053 -388.615715053 Force two-norm initial, final = 0.283813 4.60174e-12 Force max component initial, final = 0.247036 2.04005e-12 Final line search alpha, max atom move = 1 2.04005e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43759 | 0.43759 | 0.43759 | 0.0 | 83.55 Neigh | 0.01585 | 0.01585 | 0.01585 | 0.0 | 3.03 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.29 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.0523 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 1081104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081104 -388.61552 -388.61552 0.46886172 39.872085 -18.337602 -20.127897 -388.61552 0 1081200 -388.61553 -388.61553 0.11067686 0.26909329 0.025941764 0.036995522 -388.61553 0 1081300 -388.61553 -388.61553 0.0099616141 -0.0033700461 0.011758687 0.021496201 -388.61553 0 1081400 -388.61553 -388.61553 0.018631286 0.020671693 -0.0026297569 0.037851923 -388.61553 0 1081500 -388.61553 -388.61553 -1.0272545e-08 2.8230424e-06 -2.2600781e-06 -5.9378191e-07 -388.61553 0 1081600 -388.61553 -388.61553 4.5334465e-07 -4.9389682e-07 -6.4406712e-07 2.4979979e-06 -388.61553 0 1081700 -388.61553 -388.61553 -8.0049596e-09 -2.5287052e-08 -3.289884e-09 4.5620567e-09 -388.61553 0 1081706 -388.61553 -388.61553 -7.2557187e-09 4.4619459e-09 -8.4107273e-09 -1.7818375e-08 -388.61553 0 Loop time of 0.460908 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615520062 -388.615526604 -388.615526604 Force two-norm initial, final = 0.0589523 2.57855e-11 Force max component initial, final = 0.04831 2.159e-11 Final line search alpha, max atom move = 1 2.159e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39581 | 0.39581 | 0.39581 | 0.0 | 85.88 Neigh | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.45 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 3.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.12 Other | | 0.047 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081706 -388.61948 -388.61948 -104.63361 -147.67552 -16.404705 -149.82059 -388.61948 0 1081800 -388.62015 -388.62015 -21.709675 -28.288184 -1.9525009 -34.888339 -388.62015 0 1081900 -388.6202 -388.6202 -0.87204829 -1.5134258 -4.3338825 3.2311634 -388.6202 0 1082000 -388.62021 -388.62021 0.18732066 -0.043224884 -0.10098419 0.70617106 -388.62021 0 1082100 -388.62021 -388.62021 0.23170873 0.60251539 -0.54979916 0.64240997 -388.62021 0 1082194 -388.62021 -388.62021 0.0013869552 0.001058557 0.0040505712 -0.00094826269 -388.62021 0 Loop time of 0.476352 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619477208 -388.620211347 -388.620211347 Force two-norm initial, final = 0.259127 1.49783e-05 Force max component initial, final = 0.181527 4.90529e-06 Final line search alpha, max atom move = 1 4.90529e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31515 | 0.31515 | 0.31515 | 0.0 | 66.16 Neigh | 0.10417 | 0.10417 | 0.10417 | 0.0 | 21.87 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 4.06 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.03716 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 252 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 : 1082194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082194 -388.62982 -388.62982 -154.12866 -238.86009 -13.10955 -210.41634 -388.62982 0 1082200 -388.63052 -388.63052 -25.48294 -31.3635 -19.066475 -26.018845 -388.63052 0 1082300 -388.63165 -388.63165 0.24493239 2.3884133 -1.6808243 0.027208145 -388.63165 0 1082400 -388.63166 -388.63166 0.60129297 -0.096874578 0.71440292 1.1863506 -388.63166 0 1082500 -388.63166 -388.63166 -0.054699749 0.03165717 -0.09177708 -0.10397934 -388.63166 0 1082600 -388.63166 -388.63166 -0.0020941957 -0.0026760349 -0.0015310481 -0.0020755041 -388.63166 0 1082700 -388.63166 -388.63166 -6.0808261e-08 1.1150585e-07 1.6749569e-06 -1.9688875e-06 -388.63166 0 1082800 -388.63166 -388.63166 1.8344937e-09 2.7869858e-08 -1.07037e-08 -1.1662677e-08 -388.63166 0 1082826 -388.63166 -388.63166 1.6245425e-09 1.252976e-09 1.0695432e-09 2.5511083e-09 -388.63166 0 Loop time of 0.53452 on 1 procs for 632 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 = -388.62981871 -388.631656705 -388.631656705 Force two-norm initial, final = 0.393394 4.09392e-12 Force max component initial, final = 0.289293 3.08964e-12 Final line search alpha, max atom move = 1 3.08964e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41535 | 0.41535 | 0.41535 | 0.0 | 77.70 Neigh | 0.049956 | 0.049956 | 0.049956 | 0.0 | 9.35 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 3.63 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.11 Other | | 0.04911 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 118 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 : 1082826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082826 -388.64848 -388.64848 -161.742 -232.39991 -15.456264 -237.36984 -388.64848 0 1082900 -388.6513 -388.6513 -40.624316 -89.720026 -26.518108 -5.634814 -388.6513 0 1083000 -388.65159 -388.65159 6.9815617 17.116978 11.829434 -8.0017271 -388.65159 0 1083100 -388.65163 -388.65163 4.567441 8.0276462 7.1736639 -1.4989869 -388.65163 0 1083200 -388.65164 -388.65164 0.55160678 2.679986 -0.38223213 -0.64293359 -388.65164 0 1083300 -388.65164 -388.65164 0.66600638 0.55201694 -0.2212218 1.667224 -388.65164 0 1083400 -388.65164 -388.65164 0.11943177 0.11827969 0.10893579 0.13107984 -388.65164 0 1083500 -388.65164 -388.65164 0.38783883 0.21769651 0.63711248 0.3087075 -388.65164 0 1083600 -388.65164 -388.65164 0.01170025 0.013207983 0.012507105 0.0093856619 -388.65164 0 1083663 -388.65164 -388.65164 0.0020961434 0.0021592644 0.001963362 0.0021658039 -388.65164 0 Loop time of 0.789121 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648477713 -388.651641421 -388.651641421 Force two-norm initial, final = 0.416855 4.61497e-06 Force max component initial, final = 0.287319 2.62144e-06 Final line search alpha, max atom move = 1 2.62144e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54579 | 0.54579 | 0.54579 | 0.0 | 69.16 Neigh | 0.14572 | 0.14572 | 0.14572 | 0.0 | 18.47 Comm | 0.031363 | 0.031363 | 0.031363 | 0.0 | 3.97 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.10 Other | | 0.0653 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 349 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083663 -388.67973 -388.67973 -177.434 -198.15397 -35.392746 -298.75529 -388.67973 0 1083700 -388.68363 -388.68363 48.012166 78.130546 45.450093 20.455857 -388.68363 0 1083800 -388.6845 -388.6845 0.11264995 -1.6848241 0.31563075 1.7071432 -388.6845 0 1083900 -388.68452 -388.68452 2.4506651 -0.73680281 1.600126 6.4886722 -388.68452 0 1084000 -388.68452 -388.68452 0.078320745 0.17701346 0.0097400052 0.048208771 -388.68452 0 1084100 -388.68452 -388.68452 -0.0025381767 -0.0068168897 0.00043687119 -0.0012345116 -388.68452 0 1084200 -388.68452 -388.68452 -0.018652919 -0.021938196 -0.016390947 -0.017629613 -388.68452 0 1084300 -388.68452 -388.68452 -7.1193129e-05 -8.7194847e-05 -5.4490628e-05 -7.1893912e-05 -388.68452 0 1084400 -388.68452 -388.68452 1.513707e-05 1.5476609e-05 1.5283947e-05 1.4650655e-05 -388.68452 0 1084500 -388.68452 -388.68452 -6.6728302e-09 -7.7737255e-08 5.9789309e-08 -2.0705449e-09 -388.68452 0 1084518 -388.68452 -388.68452 -5.3855198e-09 -1.7289008e-08 -1.0455695e-08 1.1588144e-08 -388.68452 0 Loop time of 0.723197 on 1 procs for 855 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 = -388.679731794 -388.68452024 -388.68452024 Force two-norm initial, final = 0.456734 3.89967e-11 Force max component initial, final = 0.361363 2.08962e-11 Final line search alpha, max atom move = 1 2.08962e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5627 | 0.5627 | 0.5627 | 0.0 | 77.81 Neigh | 0.065633 | 0.065633 | 0.065633 | 0.0 | 9.08 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 3.60 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.11 Other | | 0.06785 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1084518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084518 -388.72901 -388.72901 -237.13314 -197.88182 -57.388995 -456.12861 -388.72901 0 1084600 -388.736 -388.736 0.20498925 1.2125912 -0.79262466 0.19500122 -388.736 0 1084700 -388.73614 -388.73614 1.2974246 1.3600833 1.6353465 0.89684407 -388.73614 0 1084800 -388.73614 -388.73614 0.32178737 0.0081096403 0.83923635 0.1180161 -388.73614 0 1084900 -388.73614 -388.73614 -0.1959735 -0.33183016 -0.13778619 -0.11830415 -388.73614 0 1085000 -388.73614 -388.73614 0.00012982264 0.0046646627 -0.0047085754 0.00043338062 -388.73614 0 1085100 -388.73614 -388.73614 0.0012539464 0.0012705673 0.0013691571 0.001122115 -388.73614 0 1085200 -388.73614 -388.73614 2.5858731e-06 -9.5561285e-06 -2.3268055e-05 4.0581802e-05 -388.73614 0 1085300 -388.73614 -388.73614 -6.791671e-09 -3.0871834e-09 -1.3581238e-08 -3.7065919e-09 -388.73614 0 1085362 -388.73614 -388.73614 -5.045181e-09 -8.7898824e-09 -4.0714305e-09 -2.2742302e-09 -388.73614 0 Loop time of 0.687345 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.729010861 -388.736144472 -388.736144472 Force two-norm initial, final = 0.628393 1.29485e-11 Force max component initial, final = 0.551254 1.06134e-11 Final line search alpha, max atom move = 1 1.06134e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54624 | 0.54624 | 0.54624 | 0.0 | 79.47 Neigh | 0.05043 | 0.05043 | 0.05043 | 0.0 | 7.34 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 3.58 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.11 Other | | 0.06514 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 118 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 : 1085362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085362 -388.80322 -388.80322 -275.85379 -138.88358 -52.00357 -636.67423 -388.80322 0 1085400 -388.8105 -388.8105 -66.684095 -96.053337 -25.541867 -78.457081 -388.8105 0 1085500 -388.81199 -388.81199 35.096374 33.335655 66.847009 5.1064573 -388.81199 0 1085600 -388.81221 -388.81221 -6.3831694 -0.64764457 -4.5630037 -13.93886 -388.81221 0 1085700 -388.81223 -388.81223 -9.8274869 -13.63024 -12.809152 -3.043069 -388.81223 0 1085800 -388.81224 -388.81224 0.63315428 0.32779974 0.69550192 0.87616116 -388.81224 0 1085900 -388.81224 -388.81224 1.0092634 1.6835713 -0.82555303 2.169772 -388.81224 0 1086000 -388.81224 -388.81224 0.7167171 -0.41250553 2.038442 0.52421484 -388.81224 0 1086100 -388.81224 -388.81224 -0.10750375 -0.094815896 -0.063330132 -0.16436523 -388.81224 0 1086200 -388.81224 -388.81224 -0.019856783 -0.029362205 -0.0041439416 -0.026064203 -388.81224 0 1086300 -388.81224 -388.81224 -3.9908759e-05 -0.00031858195 0.00031002579 -0.00011117012 -388.81224 0 1086400 -388.81224 -388.81224 -8.4055101e-06 -5.9536711e-06 -5.1768209e-06 -1.4086038e-05 -388.81224 0 1086500 -388.81224 -388.81224 -1.0135247e-08 1.8745728e-07 -5.6929319e-07 3.5143016e-07 -388.81224 0 1086600 -388.81224 -388.81224 4.6741299e-09 2.5675435e-09 6.2981545e-09 5.1566918e-09 -388.81224 0 1086669 -388.81224 -388.81224 2.9094493e-09 1.1792389e-09 3.4320333e-09 4.1170757e-09 -388.81224 0 Loop time of 1.16716 on 1 procs for 1307 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 = -388.803216923 -388.812239682 -388.812239682 Force two-norm initial, final = 0.817433 6.79479e-12 Force max component initial, final = 0.768719 4.97175e-12 Final line search alpha, max atom move = 1 4.97175e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87327 | 0.87327 | 0.87327 | 0.0 | 74.82 Neigh | 0.14415 | 0.14415 | 0.14415 | 0.0 | 12.35 Comm | 0.043435 | 0.043435 | 0.043435 | 0.0 | 3.72 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.11 Other | | 0.1048 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 348 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086669 -388.90095 -388.90095 -238.09554 -27.362657 -8.768739 -678.15523 -388.90095 0 1086700 -388.9083 -388.9083 5.3790147 -15.891602 11.664355 20.364291 -388.9083 0 1086800 -388.90875 -388.90875 -0.29785471 7.1236648 4.0206591 -12.037888 -388.90875 0 1086900 -388.90879 -388.90879 2.437003 2.4466182 1.867678 2.9967128 -388.90879 0 1087000 -388.90879 -388.90879 2.9663722 3.1368321 2.4596504 3.3026342 -388.90879 0 1087100 -388.90879 -388.90879 -0.039406805 0.0027218556 -0.015868865 -0.10507341 -388.90879 0 1087200 -388.90879 -388.90879 0.036544563 0.0047809881 0.026710119 0.078142582 -388.90879 0 1087300 -388.90879 -388.90879 -0.0020198378 0.0039089336 0.0018181101 -0.011786557 -388.90879 0 1087400 -388.90879 -388.90879 -0.0020763712 -0.036284405 0.04834417 -0.018288879 -388.90879 0 1087500 -388.90879 -388.90879 -1.7387169e-06 -4.0785162e-06 5.5332442e-07 -1.6909589e-06 -388.90879 0 1087600 -388.90879 -388.90879 -1.1612428e-06 -9.9279466e-07 -1.4601624e-06 -1.0307714e-06 -388.90879 0 1087700 -388.90879 -388.90879 6.4641701e-09 1.1835615e-08 2.8016462e-09 4.7552491e-09 -388.90879 0 1087793 -388.90879 -388.90879 1.8509017e-09 2.3608497e-09 1.1188752e-09 2.0729803e-09 -388.90879 0 Loop time of 0.941157 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900945164 -388.908791088 -388.908791088 Force two-norm initial, final = 0.849998 5.14564e-12 Force max component initial, final = 0.818075 2.84554e-12 Final line search alpha, max atom move = 1 2.84554e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7476 | 0.7476 | 0.7476 | 0.0 | 79.43 Neigh | 0.069515 | 0.069515 | 0.069515 | 0.0 | 7.39 Comm | 0.03327 | 0.03327 | 0.03327 | 0.0 | 3.53 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.12 Other | | 0.08944 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1087793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087793 -389.01036 -389.01036 -214.67598 11.9613 6.0257273 -662.01495 -389.01036 0 1087800 -389.01486 -389.01486 -7.1321412 6.1892452 5.4457259 -33.031395 -389.01486 0 1087900 -389.01731 -389.01731 -8.8620424 -9.1683764 -7.7811402 -9.6366105 -389.01731 0 1088000 -389.01731 -389.01731 -0.55346749 -1.5890396 0.035559035 -0.10692195 -389.01731 0 1088100 -389.01731 -389.01731 0.36468927 0.82161419 0.7705204 -0.49806677 -389.01731 0 1088200 -389.01732 -389.01732 -0.021607512 -0.054990039 -0.13411033 0.12427783 -389.01732 0 1088300 -389.01732 -389.01732 -0.13492615 -0.14382033 -0.26234879 0.0013906791 -389.01732 0 1088400 -389.01732 -389.01732 -0.031421128 -0.020590295 -0.030287613 -0.043385476 -389.01732 0 1088500 -389.01732 -389.01732 4.1314864e-06 0.0062223911 0.0053407372 -0.011550734 -389.01732 0 1088600 -389.01732 -389.01732 7.9527937e-05 -0.00011776109 -5.2339732e-05 0.00040868463 -389.01732 0 1088700 -389.01732 -389.01732 4.6079498e-07 5.9194112e-07 3.849829e-07 4.0546094e-07 -389.01732 0 1088800 -389.01732 -389.01732 -3.8311976e-08 -1.6291531e-08 -5.7202946e-08 -4.144145e-08 -389.01732 0 1088865 -389.01732 -389.01732 -2.7783971e-09 -2.7612728e-09 -2.884743e-09 -2.6891754e-09 -389.01732 0 Loop time of 0.857352 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01036179 -389.017315238 -389.017315238 Force two-norm initial, final = 0.833525 6.5312e-12 Force max component initial, final = 0.79811 3.47596e-12 Final line search alpha, max atom move = 1 3.47596e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70905 | 0.70905 | 0.70905 | 0.0 | 82.70 Neigh | 0.030601 | 0.030601 | 0.030601 | 0.0 | 3.57 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 3.35 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.12 Other | | 0.08766 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088865 -389.12388 -389.12388 -205.49662 12.035428 -2.2764245 -626.24887 -389.12388 0 1088900 -389.12979 -389.12979 -43.812077 -28.851526 -58.616783 -43.967922 -389.12979 0 1089000 -389.13006 -389.13006 26.807044 32.368708 27.657362 20.395063 -389.13006 0 1089100 -389.1301 -389.1301 1.9865969 0.28226201 -0.26792973 5.9454583 -389.1301 0 1089200 -389.1301 -389.1301 -3.1640862 -3.8520817 -4.892254 -0.74792285 -389.1301 0 1089300 -389.1301 -389.1301 1.0557357 0.88215231 1.0643362 1.2207186 -389.1301 0 1089400 -389.1301 -389.1301 -0.15751874 0.13187163 -0.59270487 -0.011722968 -389.1301 0 1089500 -389.1301 -389.1301 -0.00086717494 0.010853531 -0.38089828 0.36744322 -389.1301 0 1089600 -389.1301 -389.1301 -0.0057654742 0.015697925 -0.020260809 -0.01273354 -389.1301 0 1089700 -389.1301 -389.1301 -0.0068483769 -0.0093826463 -0.0050927348 -0.0060697497 -389.1301 0 1089800 -389.1301 -389.1301 -1.3503928e-06 3.1327253e-06 -6.308276e-06 -8.7562779e-07 -389.1301 0 1089900 -389.1301 -389.1301 -7.4528111e-08 -3.2728127e-08 -3.7929003e-07 1.8843383e-07 -389.1301 0 1090000 -389.1301 -389.1301 -1.6268791e-08 -1.3113349e-08 -1.6087311e-08 -1.9605714e-08 -389.1301 0 1090040 -389.1301 -389.1301 3.2849183e-09 2.8152805e-09 1.9410024e-09 5.098472e-09 -389.1301 0 Loop time of 0.998339 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12387697 -389.130104208 -389.130104208 Force two-norm initial, final = 0.793848 8.01484e-12 Force max component initial, final = 0.754654 6.1459e-12 Final line search alpha, max atom move = 1 6.1459e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76622 | 0.76622 | 0.76622 | 0.0 | 76.75 Neigh | 0.10562 | 0.10562 | 0.10562 | 0.0 | 10.58 Comm | 0.034756 | 0.034756 | 0.034756 | 0.0 | 3.48 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.11 Other | | 0.09043 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 250 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090040 -389.23324 -389.23324 -202.01016 -6.8899563 -20.012972 -579.12755 -389.23324 0 1090100 -389.23848 -389.23848 10.842247 5.3868723 3.9415968 23.198271 -389.23848 0 1090200 -389.23862 -389.23862 -1.6947592 -6.9604127 -3.6175433 5.4936785 -389.23862 0 1090300 -389.23862 -389.23862 0.60995424 1.554633 0.59020903 -0.31497932 -389.23862 0 1090400 -389.23862 -389.23862 -0.09244732 -0.46811176 -0.0060759326 0.19684574 -389.23862 0 1090500 -389.23862 -389.23862 0.0045346689 0.0050908709 0.0044049107 0.004108225 -389.23862 0 1090600 -389.23862 -389.23862 -5.9563477e-07 4.762146e-06 -1.9027297e-06 -4.6463207e-06 -389.23862 0 1090700 -389.23862 -389.23862 -1.2411569e-08 -1.4208165e-07 2.3637682e-07 -1.3152987e-07 -389.23862 0 1090800 -389.23862 -389.23862 4.1009912e-08 3.207123e-08 4.7684589e-08 4.3273919e-08 -389.23862 0 1090900 -389.23862 -389.23862 -1.6555747e-08 -1.4844381e-08 -1.6305907e-08 -1.8516954e-08 -389.23862 0 1091000 -389.23862 -389.23862 -2.0698635e-10 -7.126136e-09 4.4633734e-09 2.0418035e-09 -389.23862 0 1091074 -389.23862 -389.23862 -3.214207e-11 8.2183719e-10 -9.3980965e-11 -8.2428244e-10 -389.23862 0 Loop time of 0.881698 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 = -389.233244145 -389.238619477 -389.238619477 Force two-norm initial, final = 0.736318 1.91451e-12 Force max component initial, final = 0.69763 9.93256e-13 Final line search alpha, max atom move = 1 9.93256e-13 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69466 | 0.69466 | 0.69466 | 0.0 | 78.79 Neigh | 0.072814 | 0.072814 | 0.072814 | 0.0 | 8.26 Comm | 0.030165 | 0.030165 | 0.030165 | 0.0 | 3.42 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.12 Other | | 0.08285 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 179 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 : 1091074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091074 -389.33148 -389.33148 -233.96244 -94.525532 -41.138136 -566.22365 -389.33148 0 1091100 -389.33608 -389.33608 11.562677 6.1826855 4.1416353 24.363712 -389.33608 0 1091200 -389.33651 -389.33651 0.66736859 0.34642079 0.13163935 1.5240456 -389.33651 0 1091300 -389.33652 -389.33652 1.4860027 1.4679831 3.4027498 -0.41272489 -389.33652 0 1091400 -389.33652 -389.33652 0.14146824 -0.057044618 0.52495333 -0.043504006 -389.33652 0 1091500 -389.33652 -389.33652 0.015696106 0.01558947 0.017964885 0.013533964 -389.33652 0 1091600 -389.33652 -389.33652 -0.00016362837 -0.00016638601 -9.1396992e-05 -0.00023310211 -389.33652 0 1091700 -389.33652 -389.33652 7.1220339e-06 7.4712131e-06 4.049594e-06 9.8452945e-06 -389.33652 0 1091800 -389.33652 -389.33652 4.0551765e-08 7.7051406e-08 3.1971926e-08 1.2631964e-08 -389.33652 0 1091900 -389.33652 -389.33652 -8.7455829e-09 -8.7798344e-09 -1.1157367e-08 -6.2995468e-09 -389.33652 0 1091992 -389.33652 -389.33652 -4.0071617e-09 -3.3442288e-09 3.4650773e-09 -1.2142334e-08 -389.33652 0 Loop time of 0.743121 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331476304 -389.336518419 -389.336518419 Force two-norm initial, final = 0.728016 1.80803e-11 Force max component initial, final = 0.681876 1.46261e-11 Final line search alpha, max atom move = 1 1.46261e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60015 | 0.60015 | 0.60015 | 0.0 | 80.76 Neigh | 0.046099 | 0.046099 | 0.046099 | 0.0 | 6.20 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 3.33 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.11 Other | | 0.07108 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1091992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091992 -389.41508 -389.41508 -236.73355 -150.89722 -39.371345 -519.93209 -389.41508 0 1092000 -389.41814 -389.41814 248.07575 165.68067 473.27975 105.26682 -389.41814 0 1092100 -389.41924 -389.41924 4.2029189 2.8252458 6.1925634 3.5909475 -389.41924 0 1092200 -389.41924 -389.41924 1.0676476 0.96222409 1.0542374 1.1864813 -389.41924 0 1092300 -389.41924 -389.41924 0.20211173 0.6985887 -0.41728535 0.32503183 -389.41924 0 1092400 -389.41924 -389.41924 0.014095297 0.019220111 0.0063626881 0.016703093 -389.41924 0 1092500 -389.41924 -389.41924 -6.1406073e-06 -1.6399753e-05 -1.7554992e-05 1.5532923e-05 -389.41924 0 1092600 -389.41924 -389.41924 -1.1290288e-06 3.3561766e-06 -7.6924918e-06 9.4922891e-07 -389.41924 0 1092700 -389.41924 -389.41924 3.2957422e-08 7.9218483e-08 -4.1704299e-08 6.1358081e-08 -389.41924 0 1092800 -389.41924 -389.41924 -2.4185806e-09 -1.947894e-09 -5.304152e-09 -3.6959828e-12 -389.41924 0 1092863 -389.41924 -389.41924 -7.0180879e-09 -9.0889682e-09 -6.5378643e-09 -5.4274312e-09 -389.41924 0 Loop time of 0.667955 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415081013 -389.419243499 -389.419243499 Force two-norm initial, final = 0.68283 1.58988e-11 Force max component initial, final = 0.625913 1.09367e-11 Final line search alpha, max atom move = 1 1.09367e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 83.15 Neigh | 0.025943 | 0.025943 | 0.025943 | 0.0 | 3.88 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 3.24 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.12 Other | | 0.06398 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1092863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092863 -389.47911 -389.47911 -186.43222 -170.15694 -11.694151 -377.44557 -389.47911 0 1092900 -389.48141 -389.48141 -3.2296032 -7.9195571 -0.18832134 -1.580931 -389.48141 0 1093000 -389.48149 -389.48149 -6.9671271 -8.2949646 -5.733528 -6.8728888 -389.48149 0 1093100 -389.48149 -389.48149 0.86720608 -1.2487948 4.0044666 -0.15405358 -389.48149 0 1093200 -389.48149 -389.48149 1.3084171 1.4422534 0.94131501 1.5416828 -389.48149 0 1093300 -389.48149 -389.48149 0.3001269 0.38505319 0.17961409 0.33571342 -389.48149 0 1093400 -389.48149 -389.48149 0.021011322 0.027101363 0.0025299538 0.033402649 -389.48149 0 1093409 -389.48149 -389.48149 -0.018630717 -0.021890652 -0.016874417 -0.017127082 -389.48149 0 Loop time of 0.432931 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479108757 -389.481492906 -389.481492906 Force two-norm initial, final = 0.521531 4.00642e-05 Force max component initial, final = 0.454227 2.63372e-05 Final line search alpha, max atom move = 1 2.63372e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35229 | 0.35229 | 0.35229 | 0.0 | 81.37 Neigh | 0.024053 | 0.024053 | 0.024053 | 0.0 | 5.56 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 3.31 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.12 Other | | 0.04159 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1093409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093409 -389.51833 -389.51833 -98.757314 -161.43602 36.209549 -171.04547 -389.51833 0 1093500 -389.51903 -389.51903 0.39380574 0.34761091 0.32536106 0.50844526 -389.51903 0 1093600 -389.51903 -389.51903 0.52886449 0.38381345 0.3092524 0.89352762 -389.51903 0 1093700 -389.51903 -389.51903 -0.01929167 -0.024346482 -0.017745992 -0.015782537 -389.51903 0 1093800 -389.51903 -389.51903 2.9163823e-05 -0.00017012224 0.00052055056 -0.00026293685 -389.51903 0 1093900 -389.51903 -389.51903 8.8166169e-07 7.8517059e-07 1.3130909e-06 5.4672358e-07 -389.51903 0 1094000 -389.51903 -389.51903 8.0961663e-09 1.4387825e-08 6.8619943e-09 3.0386797e-09 -389.51903 0 1094068 -389.51903 -389.51903 -7.1841788e-10 -3.8190071e-10 -2.0727462e-09 2.9939326e-10 -389.51903 0 Loop time of 0.503855 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518332877 -389.519032517 -389.519032517 Force two-norm initial, final = 0.298988 2.70184e-12 Force max component initial, final = 0.205787 2.49303e-12 Final line search alpha, max atom move = 1 2.49303e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4297 | 0.4297 | 0.4297 | 0.0 | 85.28 Neigh | 0.0068486 | 0.0068486 | 0.0068486 | 0.0 | 1.36 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 3.18 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.13 Other | | 0.05051 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1094068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094068 -389.53219 -389.53219 20.749777 -88.615826 83.864282 67.000874 -389.53219 0 1094100 -389.53223 -389.53223 4.5867234 6.17008 3.7974805 3.7926097 -389.53223 0 1094200 -389.53223 -389.53223 0.75660373 -0.28947545 2.185671 0.37361567 -389.53223 0 1094300 -389.53223 -389.53223 0.52558898 0.16604817 1.336535 0.074183762 -389.53223 0 1094400 -389.53223 -389.53223 0.10720442 0.10608369 0.54843969 -0.3329101 -389.53223 0 1094500 -389.53223 -389.53223 -0.003503589 -0.020738157 -0.0067575702 0.016984961 -389.53223 0 1094600 -389.53223 -389.53223 5.0123387e-05 6.725549e-05 -3.2601867e-05 0.00011571654 -389.53223 0 1094700 -389.53223 -389.53223 3.9238432e-06 4.3519452e-06 5.1861509e-06 2.2334334e-06 -389.53223 0 1094800 -389.53223 -389.53223 7.8592347e-09 4.6869207e-09 3.5176968e-09 1.5373087e-08 -389.53223 0 1094837 -389.53223 -389.53223 -2.4788687e-10 -1.6013838e-09 -2.3800935e-09 3.2378167e-09 -389.53223 0 Loop time of 0.579258 on 1 procs for 769 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 = -389.532192606 -389.532229169 -389.532229169 Force two-norm initial, final = 0.167631 6.27997e-12 Force max component initial, final = 0.1066 3.89472e-12 Final line search alpha, max atom move = 1 3.89472e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49974 | 0.49974 | 0.49974 | 0.0 | 86.27 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.38 Comm | 0.01818 | 0.01818 | 0.01818 | 0.0 | 3.14 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.12 Other | | 0.05825 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1094837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094837 -389.52361 -389.52361 94.396392 -31.04047 110.77005 203.4596 -389.52361 0 1094900 -389.52401 -389.52401 0.27538733 0.55736831 -2.0607213 2.329515 -389.52401 0 1095000 -389.52401 -389.52401 -0.11207827 -0.22839154 -0.11274597 0.0049026933 -389.52401 0 1095100 -389.52401 -389.52401 -0.0040627966 -0.0054131514 0.030303442 -0.037078681 -389.52401 0 1095200 -389.52401 -389.52401 -0.0077707111 -0.0075849565 -0.0081858212 -0.0075413556 -389.52401 0 1095300 -389.52401 -389.52401 -1.7064187e-08 -1.1907428e-08 -2.3372475e-08 -1.5912659e-08 -389.52401 0 1095400 -389.52401 -389.52401 1.2962864e-09 1.1663917e-09 -2.9311888e-09 5.6536561e-09 -389.52401 0 1095500 -389.52401 -389.52401 7.2950037e-10 2.1411467e-09 5.6181041e-09 -5.5707497e-09 -389.52401 0 1095509 -389.52401 -389.52401 1.7465214e-09 2.7006693e-09 9.8028885e-10 1.5586062e-09 -389.52401 0 Loop time of 0.507343 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523608252 -389.524010546 -389.524010546 Force two-norm initial, final = 0.287405 4.9522e-12 Force max component initial, final = 0.244758 3.24971e-12 Final line search alpha, max atom move = 1 3.24971e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42457 | 0.42457 | 0.42457 | 0.0 | 83.69 Neigh | 0.01407 | 0.01407 | 0.01407 | 0.0 | 2.77 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 3.33 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.13 Other | | 0.05102 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095509 -389.4966 -389.4966 129.74351 10.386753 117.26816 261.57561 -389.4966 0 1095600 -389.49743 -389.49743 -0.58608221 -0.57264097 -0.28127498 -0.90433067 -389.49743 0 1095700 -389.49743 -389.49743 0.026897948 0.019730755 0.016921734 0.044041355 -389.49743 0 1095800 -389.49743 -389.49743 0.0055766966 0.021277137 -0.035253241 0.030706194 -389.49743 0 1095900 -389.49743 -389.49743 -6.4554981e-05 -8.228577e-05 -6.0438647e-05 -5.0940525e-05 -389.49743 0 1096000 -389.49743 -389.49743 -2.9956133e-09 -7.4607085e-09 -1.4982453e-08 1.3456322e-08 -389.49743 0 1096100 -389.49743 -389.49743 8.0374775e-10 5.187714e-09 -4.3635122e-09 1.5870415e-09 -389.49743 0 1096104 -389.49743 -389.49743 2.6071891e-08 2.1579107e-08 2.4525739e-08 3.2110826e-08 -389.49743 0 Loop time of 0.447235 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496598077 -389.497432557 -389.497432557 Force two-norm initial, final = 0.358793 5.56185e-11 Force max component initial, final = 0.314705 3.86306e-11 Final line search alpha, max atom move = 1 3.86306e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37852 | 0.37852 | 0.37852 | 0.0 | 84.64 Neigh | 0.0094936 | 0.0094936 | 0.0094936 | 0.0 | 2.12 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 3.21 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.12 Other | | 0.0442 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 25 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 : 1096104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096104 -389.45546 -389.45546 112.18338 -12.546676 106.3907 242.70612 -389.45546 0 1096200 -389.45643 -389.45643 0.5141063 0.16096656 0.62716613 0.75418621 -389.45643 0 1096300 -389.45643 -389.45643 -0.0038357015 -0.0042438543 0.0021204313 -0.0093836814 -389.45643 0 1096400 -389.45643 -389.45643 0.0024477754 0.0018870163 0.0047800838 0.00067622625 -389.45643 0 1096500 -389.45643 -389.45643 0.00019334047 0.00049104152 -0.00010632122 0.00019530112 -389.45643 0 1096600 -389.45643 -389.45643 2.4309295e-08 3.0474602e-08 2.6728006e-08 1.5725277e-08 -389.45643 0 1096659 -389.45643 -389.45643 -3.3174668e-09 -6.0695118e-09 -2.1355743e-09 -1.7473143e-09 -389.45643 0 Loop time of 0.426685 on 1 procs for 555 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 = -389.455464048 -389.456425616 -389.456425616 Force two-norm initial, final = 0.338698 8.81646e-12 Force max component initial, final = 0.292044 7.30498e-12 Final line search alpha, max atom move = 1 7.30498e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35629 | 0.35629 | 0.35629 | 0.0 | 83.50 Neigh | 0.013946 | 0.013946 | 0.013946 | 0.0 | 3.27 Comm | 0.013863 | 0.013863 | 0.013863 | 0.0 | 3.25 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.11 Other | | 0.04198 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096659 -389.40593 -389.40593 69.671512 -61.702328 76.574903 194.14196 -389.40593 0 1096700 -389.40672 -389.40672 3.1749004 5.4164203 1.5551993 2.5530818 -389.40672 0 1096800 -389.40674 -389.40674 1.8982274 2.8337575 2.7076117 0.15331305 -389.40674 0 1096900 -389.40674 -389.40674 5.9561052 6.9225359 5.2587091 5.6870706 -389.40674 0 1097000 -389.40675 -389.40675 -0.23347157 -0.85180683 0.83061788 -0.67922575 -389.40675 0 1097100 -389.40675 -389.40675 -0.014199311 -0.018555469 -0.010664613 -0.013377852 -389.40675 0 1097200 -389.40675 -389.40675 -0.0059510256 -0.010535465 -0.0014263882 -0.0058912237 -389.40675 0 1097300 -389.40675 -389.40675 -4.5581622e-05 -3.4067965e-05 -5.9797058e-05 -4.2879844e-05 -389.40675 0 1097400 -389.40675 -389.40675 1.2354335e-06 2.0510317e-06 5.4708236e-07 1.1081865e-06 -389.40675 0 1097500 -389.40675 -389.40675 1.6448551e-09 -4.4767344e-09 2.6918962e-09 6.7194035e-09 -389.40675 0 1097600 -389.40675 -389.40675 -4.414358e-09 -4.7938517e-09 1.363915e-11 -8.4628616e-09 -389.40675 0 Loop time of 0.691887 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405927616 -389.406747631 -389.406747631 Force two-norm initial, final = 0.283391 1.25705e-11 Force max component initial, final = 0.233635 1.01835e-11 Final line search alpha, max atom move = 1 1.01835e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58871 | 0.58871 | 0.58871 | 0.0 | 85.09 Neigh | 0.012614 | 0.012614 | 0.012614 | 0.0 | 1.82 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 3.16 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.13 Other | | 0.06763 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1097600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097600 -389.35416 -389.35416 100.59126 9.1479025 57.545332 235.08054 -389.35416 0 1097700 -389.35509 -389.35509 0.6188772 0.62400803 0.58649669 0.64612688 -389.35509 0 1097800 -389.35509 -389.35509 -0.073177738 -0.11359763 -0.071191776 -0.034743805 -389.35509 0 1097900 -389.35509 -389.35509 -0.052110372 -0.15255713 -0.023340759 0.019566769 -389.35509 0 1098000 -389.35509 -389.35509 0.0037508152 -0.08150933 -0.048781529 0.1415433 -389.35509 0 1098100 -389.35509 -389.35509 -0.016769936 -0.016670342 -0.016433123 -0.017206344 -389.35509 0 1098200 -389.35509 -389.35509 4.1142161e-05 4.1288499e-05 1.7625522e-05 6.4512463e-05 -389.35509 0 1098300 -389.35509 -389.35509 -6.3602323e-07 -6.8417563e-07 -6.6182884e-07 -5.6206521e-07 -389.35509 0 1098400 -389.35509 -389.35509 7.8023892e-09 -7.1648466e-09 4.3742622e-09 2.6197752e-08 -389.35509 0 1098500 -389.35509 -389.35509 -8.5135701e-10 8.382619e-10 -2.1006738e-09 -1.2916592e-09 -389.35509 0 1098561 -389.35509 -389.35509 1.8266964e-09 2.8800109e-09 3.4166779e-09 -8.1659974e-10 -389.35509 0 Loop time of 0.734477 on 1 procs for 961 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 = -389.354163314 -389.355094314 -389.355094314 Force two-norm initial, final = 0.311236 5.87384e-12 Force max component initial, final = 0.282921 4.11272e-12 Final line search alpha, max atom move = 1 4.11272e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62262 | 0.62262 | 0.62262 | 0.0 | 84.77 Neigh | 0.014349 | 0.014349 | 0.014349 | 0.0 | 1.95 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 3.20 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.12 Other | | 0.07294 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1098561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098561 -389.30753 -389.30753 162.73584 123.40363 52.276423 312.52746 -389.30753 0 1098600 -389.30858 -389.30858 8.1394555 4.0795768 11.369834 8.9689555 -389.30858 0 1098700 -389.30862 -389.30862 0.041393133 -0.58749534 -0.13743075 0.84910549 -389.30862 0 1098800 -389.30862 -389.30862 0.29677414 0.34998217 0.32975414 0.2105861 -389.30862 0 1098900 -389.30862 -389.30862 -0.083260922 -0.071279163 -0.072735124 -0.10576848 -389.30862 0 1099000 -389.30862 -389.30862 4.4414972e-05 2.7107617e-05 -0.00020167234 0.00030780964 -389.30862 0 1099100 -389.30862 -389.30862 4.21321e-05 4.5310932e-05 3.815855e-05 4.2926817e-05 -389.30862 0 1099142 -389.30862 -389.30862 3.4189858e-08 -3.5669666e-07 6.7543448e-07 -2.1616824e-07 -389.30862 0 Loop time of 0.464543 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307533785 -389.308620542 -389.308620542 Force two-norm initial, final = 0.422366 1.28606e-09 Force max component initial, final = 0.376175 8.13288e-10 Final line search alpha, max atom move = 1 8.13288e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38002 | 0.38002 | 0.38002 | 0.0 | 81.81 Neigh | 0.02303 | 0.02303 | 0.02303 | 0.0 | 4.96 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 3.31 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.04547 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1099142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099142 -389.27037 -389.27037 197.93363 198.56286 48.897537 346.34049 -389.27037 0 1099200 -389.27128 -389.27128 -3.8634037 -1.7026617 -9.5017998 -0.38574962 -389.27128 0 1099300 -389.27131 -389.27131 -1.5657818 -1.7646276 -0.63883292 -2.2938849 -389.27131 0 1099400 -389.27131 -389.27131 -0.0080399828 -0.013461489 -0.0080755175 -0.0025829418 -389.27131 0 1099500 -389.27131 -389.27131 5.1186122e-07 -7.5350706e-05 -2.6818629e-05 0.00010370492 -389.27131 0 1099600 -389.27131 -389.27131 1.1731498e-07 1.517777e-07 7.3985842e-08 1.261814e-07 -389.27131 0 1099677 -389.27131 -389.27131 -5.9816205e-09 -1.5825043e-08 -9.4558472e-09 7.3360289e-09 -389.27131 0 Loop time of 0.426015 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 = -389.27036629 -389.271308206 -389.271308206 Force two-norm initial, final = 0.491279 2.45658e-11 Force max component initial, final = 0.416962 1.90533e-11 Final line search alpha, max atom move = 1 1.90533e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34959 | 0.34959 | 0.34959 | 0.0 | 82.06 Neigh | 0.020129 | 0.020129 | 0.020129 | 0.0 | 4.73 Comm | 0.014078 | 0.014078 | 0.014078 | 0.0 | 3.30 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.11 Other | | 0.04164 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1099677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099677 -389.24256 -389.24256 224.72642 239.77091 44.139967 390.26837 -389.24256 0 1099700 -389.24332 -389.24332 -5.9780543 36.128749 22.472385 -76.535297 -389.24332 0 1099800 -389.24353 -389.24353 -0.018522645 0.069765244 -1.3591999 1.2338668 -389.24353 0 1099900 -389.24353 -389.24353 -0.12589462 -0.38703652 -0.078850735 0.088203387 -389.24353 0 1100000 -389.24353 -389.24353 -0.0064322733 -0.016829937 -0.011700248 0.0092333647 -389.24353 0 1100100 -389.24353 -389.24353 -2.7825574e-06 -5.3054422e-06 -2.8673128e-06 -1.749174e-07 -389.24353 0 1100200 -389.24353 -389.24353 6.0385715e-09 3.0091856e-08 9.6718262e-08 -1.086944e-07 -389.24353 0 1100224 -389.24353 -389.24353 2.405939e-08 2.9368735e-08 1.7589199e-08 2.5220235e-08 -389.24353 0 Loop time of 0.457927 on 1 procs for 547 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 = -389.242560323 -389.243532096 -389.243532096 Force two-norm initial, final = 0.558942 5.72251e-11 Force max component initial, final = 0.469966 3.53689e-11 Final line search alpha, max atom move = 1 3.53689e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36806 | 0.36806 | 0.36806 | 0.0 | 80.38 Neigh | 0.029646 | 0.029646 | 0.029646 | 0.0 | 6.47 Comm | 0.015331 | 0.015331 | 0.015331 | 0.0 | 3.35 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.12 Other | | 0.04421 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1100224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100224 -389.22334 -389.22334 196.62996 167.49745 32.060312 390.33213 -389.22334 0 1100300 -389.22415 -389.22415 -4.2131293 -4.0859421 -2.4502701 -6.1031757 -389.22415 0 1100400 -389.22416 -389.22416 -0.097924237 -0.098343703 -0.027525464 -0.16790354 -389.22416 0 1100500 -389.22416 -389.22416 -0.12509761 -0.15140807 0.012585775 -0.23647054 -389.22416 0 1100600 -389.22416 -389.22416 -0.07952157 -0.083440066 -0.091897266 -0.063227379 -389.22416 0 1100700 -389.22416 -389.22416 0.00046969646 0.0015523901 -0.00094544238 0.00080214171 -389.22416 0 1100800 -389.22416 -389.22416 5.407834e-06 5.457726e-05 -5.7146875e-05 1.8793117e-05 -389.22416 0 1100900 -389.22416 -389.22416 1.2894691e-06 6.5342172e-07 2.2603075e-07 2.988955e-06 -389.22416 0 1101000 -389.22416 -389.22416 -9.6908981e-10 3.2206167e-09 -2.3278085e-09 -3.8000776e-09 -389.22416 0 1101100 -389.22416 -389.22416 1.1212068e-09 3.1812458e-09 8.0673671e-09 -7.8849926e-09 -389.22416 0 1101151 -389.22416 -389.22416 -1.0337085e-08 -2.255937e-08 -4.4726169e-09 -3.9792673e-09 -389.22416 0 Loop time of 0.728211 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223343669 -389.224163006 -389.224163006 Force two-norm initial, final = 0.516232 2.85142e-11 Force max component initial, final = 0.470176 2.71779e-11 Final line search alpha, max atom move = 1 2.71779e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60303 | 0.60303 | 0.60303 | 0.0 | 82.81 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 3.61 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 3.35 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.12 Other | | 0.07343 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1101151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101151 -389.21128 -389.21128 149.68497 43.574351 23.334321 382.14625 -389.21128 0 1101200 -389.21195 -389.21195 7.1405253 13.342325 11.122363 -3.0431123 -389.21195 0 1101300 -389.212 -389.212 0.14490367 1.9463344 1.2140284 -2.7256518 -389.212 0 1101400 -389.212 -389.212 0.091919664 0.079084793 0.0019075871 0.19476661 -389.212 0 1101500 -389.212 -389.212 0.028898735 0.094161419 0.088484947 -0.09595016 -389.212 0 1101600 -389.212 -389.212 -0.00010159834 -0.00053278902 -0.00024165924 0.00046965324 -389.212 0 1101700 -389.212 -389.212 1.9381766e-06 -7.6245962e-06 6.3196866e-06 7.1194394e-06 -389.212 0 1101800 -389.212 -389.212 -5.1664211e-08 -4.5306443e-08 -4.8029726e-08 -6.1656465e-08 -389.212 0 1101900 -389.212 -389.212 2.8752542e-08 4.6010257e-08 1.4408189e-08 2.583918e-08 -389.212 0 1101928 -389.212 -389.212 1.1544015e-08 1.373107e-08 1.5507979e-08 5.3929961e-09 -389.212 0 Loop time of 0.611117 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 = -389.211281716 -389.21199813 -389.21199813 Force two-norm initial, final = 0.466452 2.64449e-11 Force max component initial, final = 0.460429 1.86913e-11 Final line search alpha, max atom move = 1 1.86913e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49883 | 0.49883 | 0.49883 | 0.0 | 81.63 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 4.99 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 3.49 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.12 Other | | 0.05954 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1101928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101928 -389.2066 -389.2066 98.566531 -65.833829 15.75623 345.77719 -389.2066 0 1102000 -389.20718 -389.20718 -0.47107357 -0.12418199 -0.39308538 -0.89595333 -389.20718 0 1102100 -389.20719 -389.20719 0.63131185 0.64585055 0.37208721 0.87599778 -389.20719 0 1102200 -389.20719 -389.20719 0.065762154 0.45147238 0.27929856 -0.53348448 -389.20719 0 1102300 -389.20719 -389.20719 0.012484932 -0.092431425 0.14172589 -0.011839671 -389.20719 0 1102400 -389.20719 -389.20719 0.0013533303 -0.0018037429 0.0058127775 5.0956243e-05 -389.20719 0 1102500 -389.20719 -389.20719 1.3528629e-05 1.4283222e-05 1.4004356e-05 1.2298308e-05 -389.20719 0 1102600 -389.20719 -389.20719 1.308818e-07 1.7835255e-06 -2.3020728e-06 9.1119266e-07 -389.20719 0 1102700 -389.20719 -389.20719 5.2348215e-09 7.046928e-08 -1.4554609e-08 -4.0210207e-08 -389.20719 0 1102792 -389.20719 -389.20719 -8.2354069e-10 -1.4720345e-08 2.2323976e-08 -1.0074254e-08 -389.20719 0 Loop time of 0.63848 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206597422 -389.207185502 -389.207185502 Force two-norm initial, final = 0.426352 3.5399e-11 Force max component initial, final = 0.416689 2.69085e-11 Final line search alpha, max atom move = 1 2.69085e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53467 | 0.53467 | 0.53467 | 0.0 | 83.74 Neigh | 0.018727 | 0.018727 | 0.018727 | 0.0 | 2.93 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 3.41 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.12 Other | | 0.06239 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102792 -389.21021 -389.21021 75.755852 -94.42893 16.402863 305.29362 -389.21021 0 1102800 -389.2105 -389.2105 -180.23242 -166.92175 -152.67664 -221.09887 -389.2105 0 1102900 -389.21069 -389.21069 0.29865411 1.3103633 -1.4260718 1.0116708 -389.21069 0 1103000 -389.21069 -389.21069 0.67086831 2.4189853 0.33130733 -0.73768769 -389.21069 0 1103100 -389.21069 -389.21069 -0.058452151 0.34350137 0.089640439 -0.60849826 -389.21069 0 1103200 -389.21069 -389.21069 0.12000156 0.17326572 0.082015747 0.10472322 -389.21069 0 1103300 -389.21069 -389.21069 0.0042684201 0.01037409 0.00030683063 0.0021243396 -389.21069 0 1103400 -389.21069 -389.21069 0.00021839173 0.00012640973 0.00040250716 0.00012625828 -389.21069 0 1103500 -389.21069 -389.21069 -1.1041748e-06 1.090824e-05 -1.3507001e-05 -7.1376307e-07 -389.21069 0 1103592 -389.21069 -389.21069 7.0694146e-08 2.8113604e-08 7.4504914e-08 1.0946392e-07 -389.21069 0 Loop time of 0.643588 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210214082 -389.210693974 -389.210693974 Force two-norm initial, final = 0.387495 1.63404e-10 Force max component initial, final = 0.367952 1.31892e-10 Final line search alpha, max atom move = 1 1.31892e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51981 | 0.51981 | 0.51981 | 0.0 | 80.77 Neigh | 0.03774 | 0.03774 | 0.03774 | 0.0 | 5.86 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 3.52 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.12 Other | | 0.06244 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103592 -389.22203 -389.22203 31.869026 -121.89901 22.992132 194.51395 -389.22203 0 1103600 -389.22223 -389.22223 -66.76156 -57.082893 -68.353508 -74.84828 -389.22223 0 1103700 -389.22232 -389.22232 2.5588326 1.6564579 2.255319 3.7647208 -389.22232 0 1103800 -389.22232 -389.22232 0.17257172 0.63289866 -0.38325518 0.26807169 -389.22232 0 1103900 -389.22232 -389.22232 -0.052835148 -0.063500127 0.05683116 -0.15183648 -389.22232 0 1104000 -389.22232 -389.22232 0.03689526 0.032500663 0.038428985 0.039756132 -389.22232 0 1104100 -389.22232 -389.22232 3.0499769e-05 -0.00029170169 -8.7054011e-06 0.0003919064 -389.22232 0 1104200 -389.22232 -389.22232 1.5850225e-06 1.0563564e-06 2.1952505e-06 1.5034607e-06 -389.22232 0 1104262 -389.22232 -389.22232 7.9540657e-09 -5.9603543e-09 1.3754688e-08 1.6067864e-08 -389.22232 0 Loop time of 0.533023 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222026203 -389.222324634 -389.222324634 Force two-norm initial, final = 0.282496 3.18788e-11 Force max component initial, final = 0.234461 1.93631e-11 Final line search alpha, max atom move = 1 1.93631e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44498 | 0.44498 | 0.44498 | 0.0 | 83.48 Neigh | 0.015301 | 0.015301 | 0.015301 | 0.0 | 2.87 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 3.41 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.12 Other | | 0.05379 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1104262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104262 -389.24043 -389.24043 -11.117699 -122.20846 24.471216 64.384144 -389.24043 0 1104300 -389.2408 -389.2408 3.2515621 2.4987693 2.9077294 4.3481875 -389.2408 0 1104400 -389.2408 -389.2408 0.02237643 0.027140084 0.016312372 0.023676835 -389.2408 0 1104500 -389.2408 -389.2408 -0.00038236403 -0.00034353224 -0.00032009443 -0.00048346544 -389.2408 0 1104600 -389.2408 -389.2408 2.2675128e-05 2.5246628e-05 -0.00013871725 0.000181496 -389.2408 0 1104700 -389.2408 -389.2408 -3.9433488e-07 -6.6418019e-07 -4.9822204e-07 -2.0602399e-08 -389.2408 0 1104800 -389.2408 -389.2408 3.4385902e-09 5.0272561e-09 5.325682e-09 -3.7167414e-11 -389.2408 0 1104882 -389.2408 -389.2408 4.0098045e-09 5.5782667e-09 3.5413518e-09 2.9097951e-09 -389.2408 0 Loop time of 0.464232 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24043076 -389.24080029 -389.24080029 Force two-norm initial, final = 0.183644 1.17083e-11 Force max component initial, final = 0.147313 6.72543e-12 Final line search alpha, max atom move = 1 6.72543e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39663 | 0.39663 | 0.39663 | 0.0 | 85.44 Neigh | 0.0042918 | 0.0042918 | 0.0042918 | 0.0 | 0.92 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.40 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.12 Other | | 0.04685 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1104882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104882 -389.26458 -389.26458 -49.375432 -121.39368 14.842319 -41.574939 -389.26458 0 1104900 -389.26512 -389.26512 0.23560836 3.1229811 -2.9459229 0.52976685 -389.26512 0 1105000 -389.26514 -389.26514 0.40561683 0.30990061 0.51253456 0.39441533 -389.26514 0 1105100 -389.26514 -389.26514 0.01206852 0.0069897935 0.013120472 0.016095294 -389.26514 0 1105200 -389.26514 -389.26514 0.00034971114 0.00064188238 0.00029047878 0.00011677226 -389.26514 0 1105300 -389.26514 -389.26514 1.1820876e-05 1.7789572e-05 -7.0817484e-06 2.4754805e-05 -389.26514 0 1105400 -389.26514 -389.26514 -1.0967552e-09 -1.1978121e-09 -1.1438563e-09 -9.4859718e-10 -389.26514 0 1105423 -389.26514 -389.26514 1.8931276e-09 8.3819417e-10 1.7224546e-09 3.1187341e-09 -389.26514 0 Loop time of 0.408599 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 = -389.264575852 -389.265141079 -389.265141079 Force two-norm initial, final = 0.17636 5.58974e-12 Force max component initial, final = 0.146326 3.75905e-12 Final line search alpha, max atom move = 1 3.75905e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34908 | 0.34908 | 0.34908 | 0.0 | 85.43 Neigh | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.66 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.35 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.12 Other | | 0.04252 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1105423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105423 -389.29018 -389.29018 -67.334749 -108.71112 4.3098078 -97.602937 -389.29018 0 1105500 -389.29074 -389.29074 -3.3451381 0.12071422 0.2019998 -10.358128 -389.29074 0 1105600 -389.29075 -389.29075 -3.9218444 -4.4936742 -2.2780809 -4.993778 -389.29075 0 1105700 -389.29076 -389.29076 -8.1373366 -4.0061227 -8.0091253 -12.396762 -389.29076 0 1105800 -389.29077 -389.29077 0.0023563841 0.0066160768 -0.0011894172 0.0016424927 -389.29077 0 1105900 -389.29077 -389.29077 1.9438494e-05 2.8029247e-06 4.5517537e-05 9.9950215e-06 -389.29077 0 1106000 -389.29077 -389.29077 1.3168433e-07 2.4311056e-07 8.9085918e-08 6.2856527e-08 -389.29077 0 1106100 -389.29077 -389.29077 4.2287825e-09 1.064106e-08 1.434358e-09 6.1092905e-10 -389.29077 0 1106137 -389.29077 -389.29077 1.3998746e-09 -3.208767e-10 1.8864811e-09 2.6340195e-09 -389.29077 0 Loop time of 0.55144 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290175078 -389.290765687 -389.290765687 Force two-norm initial, final = 0.191884 4.3653e-12 Force max component initial, final = 0.131025 3.17467e-12 Final line search alpha, max atom move = 1 3.17467e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45457 | 0.45457 | 0.45457 | 0.0 | 82.43 Neigh | 0.022482 | 0.022482 | 0.022482 | 0.0 | 4.08 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 3.51 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.12 Other | | 0.05421 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106137 -389.31284 -389.31284 -62.453138 -67.698857 -14.177842 -105.48272 -389.31284 0 1106200 -389.31323 -389.31323 -6.3109707 -3.5682805 -4.5063908 -10.858241 -389.31323 0 1106300 -389.31324 -389.31324 0.0095729372 -0.19712162 0.14346944 0.082370992 -389.31324 0 1106400 -389.31324 -389.31324 0.019758291 0.020303233 0.019858853 0.019112787 -389.31324 0 1106500 -389.31324 -389.31324 0.017153086 0.016489712 0.017497069 0.017472477 -389.31324 0 1106600 -389.31324 -389.31324 6.119954e-06 6.6313889e-06 7.1255069e-06 4.6029662e-06 -389.31324 0 1106700 -389.31324 -389.31324 -2.4423259e-08 -1.4041974e-08 -2.8078983e-08 -3.114882e-08 -389.31324 0 1106799 -389.31324 -389.31324 -2.0059603e-09 -9.1351338e-10 -2.7969156e-09 -2.3074519e-09 -389.31324 0 Loop time of 0.494837 on 1 procs for 662 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 = -389.312843674 -389.313240362 -389.313240362 Force two-norm initial, final = 0.161997 4.91577e-12 Force max component initial, final = 0.127115 3.36977e-12 Final line search alpha, max atom move = 1 3.36977e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41265 | 0.41265 | 0.41265 | 0.0 | 83.39 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 2.83 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 3.39 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.12 Other | | 0.05074 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1106799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106799 -389.32891 -389.32891 -24.15408 22.188222 -25.172566 -69.477896 -389.32891 0 1106800 -389.32891 -389.32891 29.229347 49.074213 28.993838 9.6199891 -389.32891 0 1106900 -389.32902 -389.32902 -0.81485347 1.3141072 -0.71763382 -3.0410338 -389.32902 0 1107000 -389.32902 -389.32902 -0.03426418 -0.088412142 -0.0068083788 -0.0075720202 -389.32902 0 1107100 -389.32902 -389.32902 -6.2350314e-06 -0.00013278208 0.00038868348 -0.00027460649 -389.32902 0 1107200 -389.32902 -389.32902 -1.5191414e-06 -1.6041032e-06 -1.4584349e-06 -1.4948861e-06 -389.32902 0 1107229 -389.32902 -389.32902 5.8224921e-09 2.9634313e-08 -1.5867918e-07 1.4651234e-07 -389.32902 0 Loop time of 0.348715 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328911077 -389.329015264 -389.329015264 Force two-norm initial, final = 0.0962355 2.66061e-10 Force max component initial, final = 0.0837137 1.91181e-10 Final line search alpha, max atom move = 1 1.91181e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28928 | 0.28928 | 0.28928 | 0.0 | 82.96 Neigh | 0.011712 | 0.011712 | 0.011712 | 0.0 | 3.36 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 3.34 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.13 Other | | 0.03555 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1107229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107229 -389.33444 -389.33444 10.419297 92.657965 -30.944666 -30.455408 -389.33444 0 1107300 -389.33445 -389.33445 2.7980051 1.2589162 2.719145 4.4159541 -389.33445 0 1107400 -389.33445 -389.33445 -0.10268245 -0.059414456 -0.20109317 -0.047539722 -389.33445 0 1107500 -389.33445 -389.33445 2.1028179e-06 1.4542104e-05 -2.3090988e-05 1.4857337e-05 -389.33445 0 1107543 -389.33445 -389.33445 -4.5062894e-06 4.5747789e-05 -6.0163223e-05 8.9656556e-07 -389.33445 0 Loop time of 0.255632 on 1 procs for 314 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334437084 -389.33445456 -389.33445456 Force two-norm initial, final = 0.123575 1.24806e-07 Force max component initial, final = 0.111636 7.24907e-08 Final line search alpha, max atom move = 1 7.24907e-08 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21741 | 0.21741 | 0.21741 | 0.0 | 85.05 Neigh | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.85 Comm | 0.0081692 | 0.0081692 | 0.0081692 | 0.0 | 3.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.12 Other | | 0.02749 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1107543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107543 -389.32619 -389.32619 45.823972 146.54993 -17.332378 8.2543597 -389.32619 0 1107600 -389.32635 -389.32635 0.024731644 0.56743497 -0.46158206 -0.031657984 -389.32635 0 1107700 -389.32635 -389.32635 -0.15940161 -0.13501844 -0.20740665 -0.13577973 -389.32635 0 1107800 -389.32635 -389.32635 -0.0017307133 0.0059913231 -0.0040441677 -0.0071392953 -389.32635 0 1107900 -389.32635 -389.32635 -1.3614395e-06 -2.3355406e-05 1.2662061e-05 6.6090263e-06 -389.32635 0 1108000 -389.32635 -389.32635 -4.3780403e-08 -3.1049713e-07 2.7640615e-07 -9.7250231e-08 -389.32635 0 1108100 -389.32635 -389.32635 3.0123182e-08 -9.6054224e-10 2.7497441e-09 8.8580343e-08 -389.32635 0 1108124 -389.32635 -389.32635 -1.9178984e-10 8.4708267e-10 2.0495356e-09 -3.4719878e-09 -389.32635 0 Loop time of 0.408484 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326192887 -389.326354016 -389.326354016 Force two-norm initial, final = 0.183139 1.24389e-11 Force max component initial, final = 0.176567 4.18352e-12 Final line search alpha, max atom move = 1 4.18352e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35113 | 0.35113 | 0.35113 | 0.0 | 85.96 Neigh | 0.0028481 | 0.0028481 | 0.0028481 | 0.0 | 0.70 Comm | 0.012986 | 0.012986 | 0.012986 | 0.0 | 3.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.12 Other | | 0.04091 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1108124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108124 -389.3015 -389.3015 63.844134 157.56865 3.6932422 30.270513 -389.3015 0 1108200 -389.30198 -389.30198 0.23394567 -1.0723593 1.0583174 0.71587895 -389.30198 0 1108300 -389.30198 -389.30198 -0.0023310025 -0.0028296452 -0.0032207964 -0.00094256586 -389.30198 0 1108400 -389.30198 -389.30198 0.000968807 0.0013317132 0.00043852731 0.0011361805 -389.30198 0 1108500 -389.30198 -389.30198 3.1479604e-06 3.362722e-06 2.2716217e-06 3.8095374e-06 -389.30198 0 1108600 -389.30198 -389.30198 -6.4809415e-09 -2.501602e-08 1.8418192e-08 -1.2844996e-08 -389.30198 0 1108661 -389.30198 -389.30198 1.2960119e-09 3.1244125e-09 4.2135697e-10 3.422663e-10 -389.30198 0 Loop time of 0.412915 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301500397 -389.30197722 -389.30197722 Force two-norm initial, final = 0.208327 4.38096e-12 Force max component initial, final = 0.189858 3.76456e-12 Final line search alpha, max atom move = 1 3.76456e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35341 | 0.35341 | 0.35341 | 0.0 | 85.59 Neigh | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 0.67 Comm | 0.013227 | 0.013227 | 0.013227 | 0.0 | 3.20 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.04286 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1108661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108661 -389.2582 -389.2582 75.179511 128.15522 16.361358 81.021958 -389.2582 0 1108700 -389.25932 -389.25932 2.3168344 2.3970042 2.236593 2.3169059 -389.25932 0 1108800 -389.25933 -389.25933 -0.65545499 -1.9408293 -0.48298669 0.45745103 -389.25933 0 1108900 -389.25933 -389.25933 -0.53433292 -0.45033075 -0.71620968 -0.43645832 -389.25933 0 1109000 -389.25933 -389.25933 -0.18801266 -0.2093226 -0.21962099 -0.13509441 -389.25933 0 1109100 -389.25933 -389.25933 -6.2707863e-05 -0.00012309434 -0.0001461902 8.1160947e-05 -389.25933 0 1109166 -389.25933 -389.25933 -5.0803943e-05 -2.8759981e-05 -0.0001070901 -1.6561745e-05 -389.25933 0 Loop time of 0.365721 on 1 procs for 505 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 = -389.258195069 -389.259325386 -389.259325386 Force two-norm initial, final = 0.221614 1.70214e-07 Force max component initial, final = 0.154435 1.29065e-07 Final line search alpha, max atom move = 1 1.29065e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30788 | 0.30788 | 0.30788 | 0.0 | 84.18 Neigh | 0.009321 | 0.009321 | 0.009321 | 0.0 | 2.55 Comm | 0.011917 | 0.011917 | 0.011917 | 0.0 | 3.26 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.12 Other | | 0.03607 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1109166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109166 -389.19607 -389.19607 71.586111 68.440477 18.827633 127.49022 -389.19607 0 1109200 -389.19794 -389.19794 -9.4754902 -12.601363 -8.8144161 -7.0106917 -389.19794 0 1109300 -389.19795 -389.19795 -4.7201834 -5.0806307 -6.9137392 -2.1661804 -389.19795 0 1109400 -389.19796 -389.19796 1.2567645 1.4786275 1.6896111 0.60205489 -389.19796 0 1109500 -389.19796 -389.19796 0.073675275 -0.33676265 0.092642683 0.46514579 -389.19796 0 1109600 -389.19796 -389.19796 -0.0071203691 -0.03191336 -0.001603888 0.01215614 -389.19796 0 1109700 -389.19796 -389.19796 0.0046715779 0.0019984124 -0.010148888 0.022165209 -389.19796 0 1109800 -389.19796 -389.19796 0.00093785542 0.00065804506 0.0012789249 0.0008765963 -389.19796 0 1109900 -389.19796 -389.19796 -7.8784636e-06 -1.0847558e-05 -1.3635268e-05 8.4743568e-07 -389.19796 0 1110000 -389.19796 -389.19796 -1.9774276e-07 -1.5861274e-07 -8.4513744e-08 -3.5010179e-07 -389.19796 0 1110037 -389.19796 -389.19796 -1.9068344e-08 -8.6139396e-09 -4.4364449e-09 -4.4154647e-08 -389.19796 0 Loop time of 0.680586 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196069799 -389.197956354 -389.197956354 Force two-norm initial, final = 0.240541 5.51486e-11 Force max component initial, final = 0.153654 5.32178e-11 Final line search alpha, max atom move = 1 5.32178e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5647 | 0.5647 | 0.5647 | 0.0 | 82.97 Neigh | 0.02351 | 0.02351 | 0.02351 | 0.0 | 3.45 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 3.31 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.12 Other | | 0.06887 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1110037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110037 -389.11688 -389.11688 45.117574 -34.407156 3.6889033 166.07098 -389.11688 0 1110100 -389.11935 -389.11935 -0.36325037 -0.60925493 -0.66563042 0.18513426 -389.11935 0 1110200 -389.11935 -389.11935 -0.02279084 -0.095073638 -0.0076167369 0.034317855 -389.11935 0 1110300 -389.11935 -389.11935 0.00048018564 0.0097169631 -0.016664355 0.0083879494 -389.11935 0 1110400 -389.11935 -389.11935 -0.00066384481 0.13192426 -0.080929792 -0.052986001 -389.11935 0 1110500 -389.11935 -389.11935 -0.0003306011 -0.00032507577 -0.00207395 0.0014072225 -389.11935 0 1110561 -389.11935 -389.11935 1.7254281e-06 -0.00010059366 7.2865847e-05 3.2904096e-05 -389.11935 0 Loop time of 0.411269 on 1 procs for 524 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 = -389.116878251 -389.119353437 -389.119353437 Force two-norm initial, final = 0.278964 1.69388e-07 Force max component initial, final = 0.200177 1.21284e-07 Final line search alpha, max atom move = 1 1.21284e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34042 | 0.34042 | 0.34042 | 0.0 | 82.77 Neigh | 0.015381 | 0.015381 | 0.015381 | 0.0 | 3.74 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 3.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.04131 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1110561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110561 -389.02501 -389.02501 50.121881 -84.176474 -14.016373 248.55849 -389.02501 0 1110600 -389.02827 -389.02827 9.4832758 25.746635 -14.879807 17.582999 -389.02827 0 1110700 -389.0283 -389.0283 -2.5022864 -4.4308922 -2.1297105 -0.94625642 -389.0283 0 1110800 -389.02831 -389.02831 -0.55185851 -0.52359477 -0.75622352 -0.37575725 -389.02831 0 1110900 -389.02831 -389.02831 -0.051237239 -0.052035858 -0.018724396 -0.082951463 -389.02831 0 1111000 -389.02831 -389.02831 -0.0021063968 -0.0041474434 0.00066663453 -0.0028383815 -389.02831 0 1111100 -389.02831 -389.02831 -6.825001e-05 0.00010910429 3.4117762e-05 -0.00034797208 -389.02831 0 1111200 -389.02831 -389.02831 7.0076621e-08 3.8632152e-08 1.651485e-08 1.5508286e-07 -389.02831 0 1111300 -389.02831 -389.02831 3.5764904e-08 5.6772508e-08 2.767913e-08 2.2843075e-08 -389.02831 0 1111400 -389.02831 -389.02831 4.582333e-09 5.215801e-09 3.7323459e-10 8.1579634e-09 -389.02831 0 1111435 -389.02831 -389.02831 -1.6059639e-08 -4.3665654e-09 -2.5608483e-08 -1.8203868e-08 -389.02831 0 Loop time of 0.68315 on 1 procs for 874 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 = -389.025006383 -389.028307131 -389.028307131 Force two-norm initial, final = 0.382113 4.08368e-11 Force max component initial, final = 0.299634 3.0872e-11 Final line search alpha, max atom move = 1 3.0872e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56572 | 0.56572 | 0.56572 | 0.0 | 82.81 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 3.67 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 3.31 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.06869 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1111435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111435 -388.9286 -388.9286 76.904357 -86.449383 -33.45254 350.61499 -388.9286 0 1111500 -388.93261 -388.93261 -23.640962 -13.279926 -29.666458 -27.9765 -388.93261 0 1111600 -388.93269 -388.93269 0.2659631 0.39419034 0.12307357 0.28062539 -388.93269 0 1111700 -388.93269 -388.93269 -0.0045779408 0.81529058 -0.27089213 -0.55813227 -388.93269 0 1111800 -388.93269 -388.93269 9.5519484e-05 0.0068404989 0.0074865544 -0.014040495 -388.93269 0 1111900 -388.93269 -388.93269 2.9922826e-06 1.9771009e-05 -1.03881e-05 -4.0606118e-07 -388.93269 0 1112000 -388.93269 -388.93269 3.9929643e-08 4.308025e-08 3.7248148e-08 3.9460529e-08 -388.93269 0 1112010 -388.93269 -388.93269 -8.611756e-10 8.1528519e-09 1.7189416e-08 -2.7925795e-08 -388.93269 0 Loop time of 0.418076 on 1 procs for 575 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 = -388.928595372 -388.932686569 -388.932686569 Force two-norm initial, final = 0.492547 5.29793e-11 Force max component initial, final = 0.422721 3.36629e-11 Final line search alpha, max atom move = 1 3.36629e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34837 | 0.34837 | 0.34837 | 0.0 | 83.33 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 3.55 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 3.28 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.04054 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1112010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112010 -388.83526 -388.83526 108.91919 -62.775801 -42.251155 431.78454 -388.83526 0 1112100 -388.83996 -388.83996 -0.21892747 4.8535563 -4.2742719 -1.2360668 -388.83996 0 1112200 -388.83998 -388.83998 0.5122323 0.28336495 -0.30811441 1.5614464 -388.83998 0 1112300 -388.83998 -388.83998 0.069698737 -0.31373498 0.12292395 0.39990724 -388.83998 0 1112400 -388.83998 -388.83998 -0.29822017 -0.18282748 -0.24402273 -0.46781031 -388.83998 0 1112500 -388.83998 -388.83998 -0.0053702982 -0.024282933 0.0009450044 0.0072270341 -388.83998 0 1112600 -388.83998 -388.83998 -0.038021907 -0.04865701 -0.034925401 -0.030483308 -388.83998 0 1112700 -388.83998 -388.83998 -0.012131634 -0.02545219 0.0037457612 -0.014688474 -388.83998 0 1112800 -388.83998 -388.83998 8.3106414e-05 -4.7298818e-06 0.0005946947 -0.00034064558 -388.83998 0 1112900 -388.83998 -388.83998 -1.600536e-06 -1.3849647e-06 -1.8344709e-06 -1.5821724e-06 -388.83998 0 1113000 -388.83998 -388.83998 -5.0114327e-09 -1.958669e-08 1.2529306e-10 4.4270992e-09 -388.83998 0 1113015 -388.83998 -388.83998 2.8058046e-09 6.4699712e-09 9.3931797e-09 -7.4457373e-09 -388.83998 0 Loop time of 0.753642 on 1 procs for 1005 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835256757 -388.839981977 -388.839981977 Force two-norm initial, final = 0.574672 1.65178e-11 Force max component initial, final = 0.520701 1.13315e-11 Final line search alpha, max atom move = 1 1.13315e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62378 | 0.62378 | 0.62378 | 0.0 | 82.77 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 4.19 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 3.27 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.12 Other | | 0.07259 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 1113015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113015 -388.86636 -388.86636 -142.4029 -48.492195 -43.038384 -335.67813 -388.86636 0 1113100 -388.86765 -388.86765 -22.283113 -21.486588 -9.9635651 -35.399186 -388.86765 0 1113200 -388.86774 -388.86774 5.774971 7.728896 6.9270795 2.6689375 -388.86774 0 1113300 -388.86774 -388.86774 0.29304128 0.36349102 0.70130262 -0.18566981 -388.86774 0 1113400 -388.86774 -388.86774 0.29725381 0.28583911 0.2843218 0.32160051 -388.86774 0 1113500 -388.86774 -388.86774 0.0069558568 0.0070248469 0.0066055761 0.0072371474 -388.86774 0 1113600 -388.86774 -388.86774 0.00024593329 4.4373679e-05 0.00019016211 0.00050326409 -388.86774 0 1113700 -388.86774 -388.86774 5.1860366e-05 5.2910406e-05 2.9102123e-05 7.3568568e-05 -388.86774 0 1113800 -388.86774 -388.86774 1.4417164e-08 -1.5107681e-07 7.3762619e-08 1.2056568e-07 -388.86774 0 1113857 -388.86774 -388.86774 -1.8403163e-09 2.7573638e-10 -4.4515291e-09 -1.3451561e-09 -388.86774 0 Loop time of 0.716644 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866359287 -388.867744717 -388.867744717 Force two-norm initial, final = 0.421816 6.59423e-12 Force max component initial, final = 0.404945 5.36831e-12 Final line search alpha, max atom move = 1 5.36831e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53224 | 0.53224 | 0.53224 | 0.0 | 74.27 Neigh | 0.094656 | 0.094656 | 0.094656 | 0.0 | 13.21 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 3.61 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.11 Other | | 0.06291 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 230 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 : 1113857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113857 -388.77903 -388.77903 174.80315 31.55112 -14.733376 507.59171 -388.77903 0 1113900 -388.78445 -388.78445 -29.371279 -35.443813 -35.742553 -16.927471 -388.78445 0 1114000 -388.78471 -388.78471 -15.30985 -10.277833 -8.2338076 -27.417908 -388.78471 0 1114100 -388.78473 -388.78473 -5.1195614 -2.7995808 -2.3977965 -10.161307 -388.78473 0 1114200 -388.78473 -388.78473 -0.043170852 1.2941267 1.7323795 -3.1560187 -388.78473 0 1114300 -388.78473 -388.78473 0.08841094 0.40267086 -0.16828144 0.030843393 -388.78473 0 1114400 -388.78473 -388.78473 0.0043457597 0.0031511843 0.0052061301 0.0046799646 -388.78473 0 1114500 -388.78473 -388.78473 5.7679946e-05 7.6318388e-05 5.398282e-05 4.2738629e-05 -388.78473 0 1114600 -388.78473 -388.78473 1.7430781e-06 1.1224136e-06 2.4583381e-06 1.6484827e-06 -388.78473 0 1114700 -388.78473 -388.78473 -2.9775928e-08 -5.0704482e-08 -1.919247e-08 -1.9430831e-08 -388.78473 0 1114732 -388.78473 -388.78473 6.3834162e-10 2.2912785e-09 -1.1925765e-09 8.1632287e-10 -388.78473 0 Loop time of 0.76131 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.779029202 -388.784734703 -388.784734703 Force two-norm initial, final = 0.655805 6.03409e-12 Force max component initial, final = 0.612142 2.76489e-12 Final line search alpha, max atom move = 1 2.76489e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57446 | 0.57446 | 0.57446 | 0.0 | 75.46 Neigh | 0.088406 | 0.088406 | 0.088406 | 0.0 | 11.61 Comm | 0.027193 | 0.027193 | 0.027193 | 0.0 | 3.57 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.11 Other | | 0.07024 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1114732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114732 -388.71385 -388.71385 246.7083 193.36614 19.040262 527.7185 -388.71385 0 1114800 -388.71983 -388.71983 0.56199058 1.097373 4.4781477 -3.889549 -388.71983 0 1114900 -388.72008 -388.72008 -0.96617057 -4.417511 -0.76597319 2.2849725 -388.72008 0 1115000 -388.72008 -388.72008 -0.82738897 -0.43057224 -1.0822263 -0.96936832 -388.72008 0 1115100 -388.72008 -388.72008 0.032661524 0.13913785 -0.073372369 0.032219092 -388.72008 0 1115200 -388.72008 -388.72008 0.13648163 0.69039616 -0.10974052 -0.17121077 -388.72008 0 1115300 -388.72008 -388.72008 0.035297125 -0.17247274 0.18505551 0.093308598 -388.72008 0 1115400 -388.72008 -388.72008 0.0024125266 -0.0073290958 0.0064734017 0.008093274 -388.72008 0 1115500 -388.72008 -388.72008 -0.0039038137 -0.0023969433 -0.005237004 -0.0040774939 -388.72008 0 1115600 -388.72008 -388.72008 -1.2261135e-07 -3.0808393e-06 6.6742927e-07 2.045576e-06 -388.72008 0 1115700 -388.72008 -388.72008 -2.7279656e-07 -4.4939665e-07 4.9373429e-09 -3.7393036e-07 -388.72008 0 1115800 -388.72008 -388.72008 -9.2181119e-09 -8.9568467e-09 -6.7644907e-09 -1.1932998e-08 -388.72008 0 1115900 -388.72008 -388.72008 1.7275258e-10 2.5395034e-09 -2.8321719e-09 8.1092624e-10 -388.72008 0 1115930 -388.72008 -388.72008 2.3594894e-09 3.9924148e-09 8.2000618e-10 2.2660471e-09 -388.72008 0 Loop time of 0.908782 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71384696 -388.72008128 -388.72008128 Force two-norm initial, final = 0.712164 6.11813e-12 Force max component initial, final = 0.636754 4.82055e-12 Final line search alpha, max atom move = 1 4.82055e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75333 | 0.75333 | 0.75333 | 0.0 | 82.89 Neigh | 0.035094 | 0.035094 | 0.035094 | 0.0 | 3.86 Comm | 0.030102 | 0.030102 | 0.030102 | 0.0 | 3.31 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.13 Other | | 0.08887 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1115930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115930 -388.66893 -388.66893 240.88294 252.42418 12.693341 457.5313 -388.66893 0 1116000 -388.67411 -388.67411 -35.603965 -35.229605 -19.567452 -52.014839 -388.67411 0 1116100 -388.67463 -388.67463 -5.4624052 -7.016481 -3.6945737 -5.6761609 -388.67463 0 1116200 -388.67463 -388.67463 0.30143417 0.42652454 0.48425928 -0.0064813183 -388.67463 0 1116300 -388.67463 -388.67463 0.1197923 0.46087046 -0.19513174 0.093638174 -388.67463 0 1116400 -388.67463 -388.67463 0.13317628 0.10548537 0.1529448 0.14109868 -388.67463 0 1116500 -388.67463 -388.67463 0.003787042 0.0029571372 0.0044267644 0.0039772245 -388.67463 0 1116600 -388.67463 -388.67463 0.00022890722 0.0011396124 -0.00085652659 0.00040363584 -388.67463 0 1116624 -388.67463 -388.67463 3.1713101e-05 0.00018032899 -0.00016787747 8.2687781e-05 -388.67463 0 Loop time of 0.581656 on 1 procs for 694 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 = -388.668933355 -388.674634859 -388.674634859 Force two-norm initial, final = 0.655376 3.50161e-07 Force max component initial, final = 0.552484 2.17922e-07 Final line search alpha, max atom move = 1 2.17922e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44718 | 0.44718 | 0.44718 | 0.0 | 76.88 Neigh | 0.05944 | 0.05944 | 0.05944 | 0.0 | 10.22 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 3.52 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.11 Other | | 0.05379 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1116624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116624 -388.64123 -388.64123 197.78056 251.53599 -19.198716 361.00441 -388.64123 0 1116700 -388.64607 -388.64607 -6.7913015 -4.0828201 -29.042491 12.751407 -388.64607 0 1116800 -388.64616 -388.64616 0.34990602 3.7232486 0.39476172 -3.0682923 -388.64616 0 1116900 -388.64616 -388.64616 -0.1702382 -0.55884014 -0.048845 0.096970536 -388.64616 0 1117000 -388.64616 -388.64616 0.99811341 0.78897463 0.054796423 2.1505692 -388.64616 0 1117100 -388.64616 -388.64616 0.022543154 0.0058486841 0.042082858 0.01969792 -388.64616 0 1117197 -388.64616 -388.64616 -0.0047752021 -0.0053355716 0.018904503 -0.027894538 -388.64616 0 Loop time of 0.48413 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6412259 -388.64615821 -388.64615821 Force two-norm initial, final = 0.549697 4.16784e-05 Force max component initial, final = 0.436316 3.37107e-05 Final line search alpha, max atom move = 1 3.37107e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38502 | 0.38502 | 0.38502 | 0.0 | 79.53 Neigh | 0.034601 | 0.034601 | 0.034601 | 0.0 | 7.15 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.42 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.12 Other | | 0.04724 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1117197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117197 -388.62829 -388.62829 144.65286 248.64247 -43.498325 228.81443 -388.62829 0 1117200 -388.62844 -388.62844 241.85657 269.02066 181.42823 275.12081 -388.62844 0 1117300 -388.6308 -388.6308 -26.603064 -28.912414 -29.22695 -21.669827 -388.6308 0 1117400 -388.63081 -388.63081 -0.27118068 -0.44571685 -0.085793081 -0.28203212 -388.63081 0 1117500 -388.63081 -388.63081 -0.041190095 -0.045736224 -0.041624944 -0.036209117 -388.63081 0 1117600 -388.63081 -388.63081 3.6854075e-05 0.00035652497 0.00016790129 -0.00041386404 -388.63081 0 1117645 -388.63081 -388.63081 -7.8042052e-06 -2.1515239e-05 4.5576455e-07 -2.3531406e-06 -388.63081 0 Loop time of 0.384814 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628285989 -388.630813279 -388.630813279 Force two-norm initial, final = 0.423297 1.21025e-07 Force max component initial, final = 0.300799 2.60386e-08 Final line search alpha, max atom move = 1 2.60386e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29537 | 0.29537 | 0.29537 | 0.0 | 76.76 Neigh | 0.039802 | 0.039802 | 0.039802 | 0.0 | 10.34 Comm | 0.013522 | 0.013522 | 0.013522 | 0.0 | 3.51 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.11 Other | | 0.03559 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 98 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 : 1117645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117645 -388.62335 -388.62335 75.941026 177.84132 -37.852524 87.834277 -388.62335 0 1117700 -388.62394 -388.62394 -56.967513 -57.533728 -52.252388 -61.116425 -388.62394 0 1117800 -388.62397 -388.62397 -0.032769961 -0.11575051 0.069854966 -0.052414333 -388.62397 0 1117900 -388.62397 -388.62397 -0.20572061 -0.20479732 -0.40335472 -0.0090098034 -388.62397 0 1118000 -388.62397 -388.62397 0.66058289 0.61516811 0.62703811 0.73954247 -388.62397 0 1118100 -388.62397 -388.62397 0.00049647196 -0.030661386 0.0070934653 0.025057336 -388.62397 0 1118200 -388.62397 -388.62397 -0.00011489619 -0.0005885149 -4.7083351e-05 0.00029090968 -388.62397 0 1118300 -388.62397 -388.62397 -1.0571488e-05 -1.162477e-05 -9.8113484e-06 -1.0278344e-05 -388.62397 0 1118400 -388.62397 -388.62397 6.6705678e-08 2.7443302e-07 -6.8743823e-08 -5.572167e-09 -388.62397 0 1118500 -388.62397 -388.62397 3.4951106e-09 2.1756097e-08 -8.4953429e-09 -2.7754218e-09 -388.62397 0 1118552 -388.62397 -388.62397 1.3523633e-09 1.5200451e-09 1.2663485e-09 1.2706963e-09 -388.62397 0 Loop time of 0.69846 on 1 procs for 907 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 = -388.623350393 -388.623966654 -388.623966654 Force two-norm initial, final = 0.249776 3.6129e-12 Force max component initial, final = 0.215286 1.84028e-12 Final line search alpha, max atom move = 1 1.84028e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5947 | 0.5947 | 0.5947 | 0.0 | 85.14 Neigh | 0.0093169 | 0.0093169 | 0.0093169 | 0.0 | 1.33 Comm | 0.022244 | 0.022244 | 0.022244 | 0.0 | 3.18 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.07116 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1118552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118552 -388.62442 -388.62442 -17.089589 26.25753 -25.989211 -51.537087 -388.62442 0 1118600 -388.62444 -388.62444 -2.4046575 -4.8843669 -3.5362961 1.2066905 -388.62444 0 1118700 -388.62445 -388.62445 3.691418 3.8009675 3.5769653 3.6963213 -388.62445 0 1118800 -388.62445 -388.62445 -0.5612187 -0.55086095 -0.36734926 -0.76544589 -388.62445 0 1118900 -388.62445 -388.62445 0.19741226 0.15832972 0.065874017 0.36803304 -388.62445 0 1119000 -388.62445 -388.62445 0.00021177267 -0.00095977531 0.00074866324 0.00084643007 -388.62445 0 1119100 -388.62445 -388.62445 0.0001968122 0.00076415159 0.00038834056 -0.00056205554 -388.62445 0 1119200 -388.62445 -388.62445 8.8288506e-07 4.7169358e-07 8.6555689e-07 1.3114047e-06 -388.62445 0 1119280 -388.62445 -388.62445 2.3768975e-09 -5.3832581e-08 2.0245466e-08 4.0717807e-08 -388.62445 0 Loop time of 0.549034 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624422201 -388.624445917 -388.624445917 Force two-norm initial, final = 0.0770476 1.21035e-10 Force max component initial, final = 0.0624086 6.51803e-11 Final line search alpha, max atom move = 1 6.51803e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46747 | 0.46747 | 0.46747 | 0.0 | 85.14 Neigh | 0.0079629 | 0.0079629 | 0.0079629 | 0.0 | 1.45 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 3.32 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.12 Other | | 0.05457 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1119280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119280 -388.63203 -388.63203 -109.05315 -138.18707 -14.077697 -174.89469 -388.63203 0 1119300 -388.63254 -388.63254 22.599134 53.870374 50.909679 -36.982651 -388.63254 0 1119400 -388.63283 -388.63283 -2.477853 -6.8405345 -17.420386 16.827361 -388.63283 0 1119500 -388.63289 -388.63289 8.5306738 7.5376182 5.7786084 12.275795 -388.63289 0 1119600 -388.6329 -388.6329 2.9920024 4.1893437 5.0635116 -0.27684797 -388.6329 0 1119700 -388.6329 -388.6329 0.76108331 0.70275708 0.87308147 0.70741137 -388.6329 0 1119800 -388.6329 -388.6329 -0.0063921411 0.049793956 0.012059035 -0.081029414 -388.6329 0 1119900 -388.6329 -388.6329 -0.086084502 -0.085841109 -0.064437852 -0.10797455 -388.6329 0 1120000 -388.6329 -388.6329 0.00024949751 0.00014818203 0.00038894668 0.00021136382 -388.6329 0 1120003 -388.6329 -388.6329 -0.00051239585 0.0015139462 0.0025743181 -0.0056254519 -388.6329 0 Loop time of 0.719735 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632025949 -388.632899564 -388.632899564 Force two-norm initial, final = 0.274573 2.16033e-05 Force max component initial, final = 0.211775 6.81179e-06 Final line search alpha, max atom move = 1 6.81179e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47179 | 0.47179 | 0.47179 | 0.0 | 65.55 Neigh | 0.1621 | 0.1621 | 0.1621 | 0.0 | 22.52 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 4.03 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.05598 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 Neighbor list builds = 377 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120003 -388.64783 -388.64783 -149.87495 -216.79533 0.13534588 -232.96487 -388.64783 0 1120100 -388.64978 -388.64978 3.2860805 -15.725438 -8.6499499 34.233629 -388.64978 0 1120200 -388.64985 -388.64985 3.2993737 5.1548915 8.084745 -3.3415156 -388.64985 0 1120300 -388.64986 -388.64986 -1.9599769 -0.71763785 1.8533639 -7.0156568 -388.64986 0 1120400 -388.64987 -388.64987 -0.23931419 0.22305333 0.31632448 -1.2573204 -388.64987 0 1120500 -388.64987 -388.64987 0.11573667 -0.31978 0.42126769 0.24572231 -388.64987 0 1120600 -388.64987 -388.64987 -0.0063550258 -0.0015720358 -0.0042659742 -0.013227067 -388.64987 0 1120700 -388.64987 -388.64987 -0.0024052369 -0.0052048294 -0.00054578585 -0.0014650954 -388.64987 0 1120800 -388.64987 -388.64987 -2.2313983e-05 -2.0457124e-05 -2.7410885e-05 -1.9073939e-05 -388.64987 0 1120855 -388.64987 -388.64987 2.5709781e-07 1.8506338e-06 -7.9564012e-07 -2.8370023e-07 -388.64987 0 Loop time of 0.772243 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.647828904 -388.649866474 -388.649866474 Force two-norm initial, final = 0.394435 2.94716e-09 Force max component initial, final = 0.281976 2.23908e-09 Final line search alpha, max atom move = 1 2.23908e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54887 | 0.54887 | 0.54887 | 0.0 | 71.07 Neigh | 0.1281 | 0.1281 | 0.1281 | 0.0 | 16.59 Comm | 0.029793 | 0.029793 | 0.029793 | 0.0 | 3.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.11 Other | | 0.06447 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 305 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 : 1120855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120855 -388.67271 -388.67271 -156.50521 -214.08731 4.2145735 -259.6429 -388.67271 0 1120900 -388.67555 -388.67555 16.677086 24.64193 13.779356 11.609973 -388.67555 0 1121000 -388.67578 -388.67578 -1.5364607 -1.4687846 -1.1179344 -2.0226632 -388.67578 0 1121100 -388.67578 -388.67578 0.1738888 0.46388786 0.0649272 -0.0071486575 -388.67578 0 1121200 -388.67578 -388.67578 0.13535355 0.14301207 0.034134241 0.22891434 -388.67578 0 1121300 -388.67578 -388.67578 -0.011544703 -0.016578037 -0.013344297 -0.0047117758 -388.67578 0 1121385 -388.67578 -388.67578 0.0036221741 0.0021335483 0.001185561 0.0075474131 -388.67578 0 Loop time of 0.401433 on 1 procs for 530 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 = -388.672707106 -388.675781404 -388.675781404 Force two-norm initial, final = 0.422861 9.62124e-06 Force max component initial, final = 0.314092 9.13006e-06 Final line search alpha, max atom move = 1 9.13006e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32599 | 0.32599 | 0.32599 | 0.0 | 81.21 Neigh | 0.023563 | 0.023563 | 0.023563 | 0.0 | 5.87 Comm | 0.01401 | 0.01401 | 0.01401 | 0.0 | 3.49 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.12 Other | | 0.03731 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 1121385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121385 -388.70844 -388.70844 -181.94952 -203.64567 -17.934858 -324.26803 -388.70844 0 1121400 -388.71129 -388.71129 157.13716 175.45387 183.30057 112.65706 -388.71129 0 1121500 -388.71257 -388.71257 12.485837 12.78763 14.960493 9.709389 -388.71257 0 1121600 -388.71258 -388.71258 -0.89155745 -0.92552119 -0.35673382 -1.3924173 -388.71258 0 1121700 -388.71258 -388.71258 0.010649973 0.0048245371 0.0054091308 0.021716251 -388.71258 0 1121800 -388.71258 -388.71258 0.0037950629 0.0037710818 0.0035178151 0.0040962917 -388.71258 0 1121895 -388.71258 -388.71258 -6.6813618e-05 -0.00056263095 -0.00021061895 0.00057280905 -388.71258 0 Loop time of 0.452003 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708442748 -388.712578407 -388.712578407 Force two-norm initial, final = 0.482775 1.03954e-06 Force max component initial, final = 0.392026 6.9249e-07 Final line search alpha, max atom move = 1 6.9249e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32723 | 0.32723 | 0.32723 | 0.0 | 72.40 Neigh | 0.067432 | 0.067432 | 0.067432 | 0.0 | 14.92 Comm | 0.017193 | 0.017193 | 0.017193 | 0.0 | 3.80 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.11 Other | | 0.03956 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1121895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121895 -388.75992 -388.75992 -247.69964 -216.62282 -38.676057 -487.80005 -388.75992 0 1121900 -388.76295 -388.76295 -208.99957 -190.37482 -229.84213 -206.78174 -388.76295 0 1122000 -388.76605 -388.76605 6.4951633 -27.041223 25.918609 20.608104 -388.76605 0 1122100 -388.76623 -388.76623 0.74234699 6.5273193 0.563934 -4.8642123 -388.76623 0 1122200 -388.76624 -388.76624 4.182391 3.5732886 2.1890071 6.7848774 -388.76624 0 1122300 -388.76625 -388.76625 -1.3705306 -1.9149089 -2.2145079 0.01782509 -388.76625 0 1122400 -388.76625 -388.76625 -0.062379913 -0.084488609 -0.16926594 0.06661481 -388.76625 0 1122500 -388.76625 -388.76625 -0.066449988 -0.016760062 -0.037238086 -0.14535181 -388.76625 0 1122600 -388.76625 -388.76625 0.026806735 -0.022309422 0.055120177 0.04760945 -388.76625 0 1122700 -388.76625 -388.76625 0.0094651885 0.025317157 -0.017517488 0.020595897 -388.76625 0 1122800 -388.76625 -388.76625 0.00422791 -0.0034478142 0.0029627817 0.013168763 -388.76625 0 1122900 -388.76625 -388.76625 0.00024711582 0.00020691172 0.00027620205 0.0002582337 -388.76625 0 1123000 -388.76625 -388.76625 1.3369002e-06 -0.00018348724 0.0001423812 4.5116744e-05 -388.76625 0 1123100 -388.76625 -388.76625 1.5033605e-07 1.6688215e-07 1.2811565e-07 1.5601036e-07 -388.76625 0 1123200 -388.76625 -388.76625 2.5594593e-08 2.9173191e-08 2.3996127e-08 2.3614462e-08 -388.76625 0 1123271 -388.76625 -388.76625 -1.386882e-08 -1.102446e-08 -9.4191161e-09 -2.1162884e-08 -388.76625 0 Loop time of 1.09155 on 1 procs for 1376 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 = -388.759921869 -388.766245822 -388.766245822 Force two-norm initial, final = 0.668834 3.3672e-11 Force max component initial, final = 0.589319 2.55677e-11 Final line search alpha, max atom move = 1 2.55677e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87924 | 0.87924 | 0.87924 | 0.0 | 80.55 Neigh | 0.068998 | 0.068998 | 0.068998 | 0.0 | 6.32 Comm | 0.038365 | 0.038365 | 0.038365 | 0.0 | 3.51 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.12 Other | | 0.1034 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 164 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 : 1123271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123271 -388.8344 -388.8344 -286.6587 -150.86754 -46.851931 -662.25662 -388.8344 0 1123300 -388.84122 -388.84122 2.148805 -43.444375 19.404452 30.486338 -388.84122 0 1123400 -388.84284 -388.84284 -5.4696776 -5.6873938 -5.3287486 -5.3928904 -388.84284 0 1123500 -388.84291 -388.84291 2.075641 2.0992045 1.2759962 2.8517222 -388.84291 0 1123600 -388.84291 -388.84291 -3.1782049 -4.2186744 -2.3570839 -2.9588563 -388.84291 0 1123700 -388.84292 -388.84292 -0.0053002498 -0.02163217 0.052650644 -0.046919223 -388.84292 0 1123800 -388.84292 -388.84292 0.0020807529 0.0051766769 -0.0048652368 0.0059308186 -388.84292 0 1123900 -388.84292 -388.84292 1.7146553e-07 1.9999718e-06 -1.1587654e-07 -1.3696986e-06 -388.84292 0 1124000 -388.84292 -388.84292 3.4818548e-07 -3.8648575e-06 -2.4423494e-06 7.3517633e-06 -388.84292 0 1124100 -388.84292 -388.84292 3.1874481e-08 2.4409601e-08 4.6115333e-08 2.5098508e-08 -388.84292 0 1124194 -388.84292 -388.84292 5.804981e-10 2.0014711e-10 1.4642055e-09 7.714168e-11 -388.84292 0 Loop time of 0.770865 on 1 procs for 923 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 = -388.834400199 -388.84291514 -388.84291514 Force two-norm initial, final = 0.849607 2.15823e-12 Force max component initial, final = 0.799424 1.76583e-12 Final line search alpha, max atom move = 1 1.76583e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60249 | 0.60249 | 0.60249 | 0.0 | 78.16 Neigh | 0.068281 | 0.068281 | 0.068281 | 0.0 | 8.86 Comm | 0.027545 | 0.027545 | 0.027545 | 0.0 | 3.57 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.13 Other | | 0.07137 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15495 Ave neighs/atom = 133.578 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124194 -388.93149 -388.93149 -242.13844 -26.282729 -9.4186891 -690.71391 -388.93149 0 1124200 -388.93601 -388.93601 -98.463805 -148.48991 -149.05088 2.1493695 -388.93601 0 1124300 -388.93901 -388.93901 3.8374794 7.726824 6.0624227 -2.2768085 -388.93901 0 1124400 -388.93901 -388.93901 1.9745587 -0.12301992 6.1082466 -0.061550452 -388.93901 0 1124500 -388.93901 -388.93901 -1.6235767 -0.12984335 -1.8311966 -2.90969 -388.93901 0 1124600 -388.93901 -388.93901 -0.045400541 -0.16293385 -0.23719853 0.26393076 -388.93901 0 1124700 -388.93901 -388.93901 0.0002168357 0.00076986307 4.0461553e-05 -0.00015981753 -388.93901 0 1124800 -388.93901 -388.93901 9.9043663e-06 1.8387104e-05 -1.4530101e-06 1.2779005e-05 -388.93901 0 1124900 -388.93901 -388.93901 -5.0521489e-06 -5.1579933e-06 -4.9107829e-06 -5.0876706e-06 -388.93901 0 1125000 -388.93901 -388.93901 -5.7890539e-08 2.3947753e-08 5.1201681e-08 -2.4882105e-07 -388.93901 0 1125095 -388.93901 -388.93901 -7.0060552e-10 6.6225012e-09 5.1213095e-09 -1.3845627e-08 -388.93901 0 Loop time of 0.714665 on 1 procs for 901 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 = -388.931491342 -388.93901411 -388.93901411 Force two-norm initial, final = 0.865366 2.19065e-11 Force max component initial, final = 0.833105 1.67053e-11 Final line search alpha, max atom move = 1 1.67053e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58628 | 0.58628 | 0.58628 | 0.0 | 82.04 Neigh | 0.033134 | 0.033134 | 0.033134 | 0.0 | 4.64 Comm | 0.024738 | 0.024738 | 0.024738 | 0.0 | 3.46 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.13 Other | | 0.06942 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125095 -389.03891 -389.03891 -207.3449 26.661036 10.178633 -658.87437 -389.03891 0 1125100 -389.04319 -389.04319 60.90682 -116.25809 -62.089954 361.06851 -389.04319 0 1125200 -389.04544 -389.04544 -1.1113823 -14.971437 -4.579997 16.217287 -389.04544 0 1125300 -389.04552 -389.04552 -14.592615 -12.921469 -12.793568 -18.062807 -389.04552 0 1125400 -389.04553 -389.04553 0.29408349 0.82892082 1.0351604 -0.98183074 -389.04553 0 1125500 -389.04553 -389.04553 0.0064057376 -0.054422458 0.019323364 0.054316307 -389.04553 0 1125600 -389.04553 -389.04553 0.0025540908 0.0028526841 0.00077987213 0.0040297162 -389.04553 0 1125700 -389.04553 -389.04553 9.2582129e-07 -1.3760513e-06 3.5432454e-06 6.1026981e-07 -389.04553 0 1125800 -389.04553 -389.04553 -1.3016747e-07 -1.8691072e-07 -1.2599174e-07 -7.7599938e-08 -389.04553 0 1125900 -389.04553 -389.04553 1.0570804e-07 1.4788231e-07 7.4530445e-08 9.4711354e-08 -389.04553 0 1126000 -389.04553 -389.04553 1.3731298e-08 1.4201473e-08 1.196018e-08 1.503224e-08 -389.04553 0 1126016 -389.04553 -389.04553 -6.7086206e-10 -1.0271912e-09 -2.0982308e-09 1.1128358e-09 -389.04553 0 Loop time of 0.798323 on 1 procs for 921 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038912523 -389.0455328 -389.0455328 Force two-norm initial, final = 0.830409 3.36378e-12 Force max component initial, final = 0.794262 2.52815e-12 Final line search alpha, max atom move = 1 2.52815e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58342 | 0.58342 | 0.58342 | 0.0 | 73.08 Neigh | 0.11369 | 0.11369 | 0.11369 | 0.0 | 14.24 Comm | 0.02973 | 0.02973 | 0.02973 | 0.0 | 3.72 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.11 Other | | 0.07042 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 292 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126016 -389.14816 -389.14816 -186.76968 32.834711 4.2905952 -597.43435 -389.14816 0 1126100 -389.15357 -389.15357 -20.033616 -22.002009 -8.8009528 -29.297887 -389.15357 0 1126200 -389.15361 -389.15361 -0.10211495 3.423924 -1.9990735 -1.7311953 -389.15361 0 1126300 -389.15361 -389.15361 0.0056502506 0.064070937 -0.022574041 -0.024546145 -389.15361 0 1126400 -389.15361 -389.15361 0.00057402657 0.0043271533 -0.0060231669 0.0034180933 -389.15361 0 1126500 -389.15361 -389.15361 1.1717551e-06 5.0622811e-06 1.0976086e-05 -1.2523102e-05 -389.15361 0 1126600 -389.15361 -389.15361 3.3191413e-07 4.4423539e-07 9.420971e-07 -3.905901e-07 -389.15361 0 1126647 -389.15361 -389.15361 -1.3737712e-08 -3.6884559e-08 2.6457154e-09 -6.9742916e-09 -389.15361 0 Loop time of 0.532218 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.148164394 -389.153606078 -389.153606078 Force two-norm initial, final = 0.757822 4.96005e-11 Force max component initial, final = 0.719917 4.44209e-11 Final line search alpha, max atom move = 1 4.44209e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42126 | 0.42126 | 0.42126 | 0.0 | 79.15 Neigh | 0.041667 | 0.041667 | 0.041667 | 0.0 | 7.83 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.38 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.12 Other | | 0.05053 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1126647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126647 -389.25023 -389.25023 -198.34702 -2.945694 -24.227328 -567.86803 -389.25023 0 1126700 -389.25494 -389.25494 -2.4301613 -6.3419465 -2.8003601 1.8518227 -389.25494 0 1126800 -389.2551 -389.2551 -4.9107417 -5.8550417 -5.054237 -3.8229464 -389.2551 0 1126900 -389.2551 -389.2551 1.3949303 2.3841887 2.5640686 -0.76346623 -389.2551 0 1127000 -389.2551 -389.2551 0.50268435 0.2602039 1.1448859 0.10296328 -389.2551 0 1127100 -389.2551 -389.2551 -0.031539335 -0.023990732 -0.06501666 -0.0056106129 -389.2551 0 1127200 -389.2551 -389.2551 0.0039781128 0.030877317 -0.010733025 -0.0082099541 -389.2551 0 1127300 -389.2551 -389.2551 0.0033781369 0.045360276 0.014243943 -0.049469809 -389.2551 0 1127400 -389.2551 -389.2551 -0.00016302077 -0.00019495974 -0.00026899701 -2.5105544e-05 -389.2551 0 1127454 -389.2551 -389.2551 1.4947406e-05 1.593985e-05 1.4772363e-05 1.4130004e-05 -389.2551 0 Loop time of 0.623946 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 = -389.250228892 -389.255104979 -389.255104979 Force two-norm initial, final = 0.719566 4.14699e-08 Force max component initial, final = 0.684091 1.91914e-08 Final line search alpha, max atom move = 1 1.91914e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50847 | 0.50847 | 0.50847 | 0.0 | 81.49 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 5.65 Comm | 0.020625 | 0.020625 | 0.020625 | 0.0 | 3.31 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.11 Other | | 0.0587 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 86 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 : 1127454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127454 -389.3402 -389.3402 -236.79999 -92.475008 -54.572391 -563.35258 -389.3402 0 1127500 -389.34458 -389.34458 36.734947 41.940581 59.156377 9.1078848 -389.34458 0 1127600 -389.34478 -389.34478 -2.1970177 9.80524 8.2147671 -24.61106 -389.34478 0 1127700 -389.34481 -389.34481 -0.033840323 -0.0063848259 0.7636361 -0.85877224 -389.34481 0 1127800 -389.34482 -389.34482 -0.84061026 -1.0092106 -1.7546826 0.24206236 -389.34482 0 1127900 -389.34482 -389.34482 -0.032639342 -0.033915302 -0.037755261 -0.026247463 -389.34482 0 1128000 -389.34482 -389.34482 -0.00033790643 -0.0024901902 -0.0015284716 0.0030049425 -389.34482 0 1128100 -389.34482 -389.34482 0.00035743458 0.00025152861 0.00035860379 0.00046217133 -389.34482 0 1128200 -389.34482 -389.34482 5.1936308e-08 -3.0410592e-07 -5.5813007e-07 1.0180449e-06 -389.34482 0 1128297 -389.34482 -389.34482 -2.3589694e-08 -2.2671578e-08 -2.2131625e-08 -2.5965879e-08 -389.34482 0 Loop time of 0.725876 on 1 procs for 843 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 = -389.340201852 -389.344816536 -389.344816536 Force two-norm initial, final = 0.721316 5.20616e-11 Force max component initial, final = 0.678455 3.12794e-11 Final line search alpha, max atom move = 1 3.12794e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55508 | 0.55508 | 0.55508 | 0.0 | 76.47 Neigh | 0.078689 | 0.078689 | 0.078689 | 0.0 | 10.84 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 3.51 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.11 Other | | 0.06562 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 196 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 : 1128297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128297 -389.4147 -389.4147 -237.6468 -143.21341 -58.760463 -510.96653 -389.4147 0 1128300 -389.41596 -389.41596 668.78596 613.32032 500.0939 892.94364 -389.41596 0 1128400 -389.41837 -389.41837 2.0171745 2.6163696 2.1820913 1.2530625 -389.41837 0 1128500 -389.41838 -389.41838 0.0080516309 0.012227146 0.020264646 -0.008336899 -389.41838 0 1128600 -389.41838 -389.41838 -0.046072576 0.0057512148 0.046478212 -0.19044716 -389.41838 0 1128700 -389.41838 -389.41838 -0.0035023861 -0.0024362593 0.0051186749 -0.013189574 -389.41838 0 1128800 -389.41838 -389.41838 -0.00051465631 0.023321004 -0.016215199 -0.0086497737 -389.41838 0 1128900 -389.41838 -389.41838 -0.00024282183 -1.5780495e-05 -0.00053572877 -0.00017695622 -389.41838 0 1129000 -389.41838 -389.41838 -3.8749043e-08 5.4055839e-06 -3.8387058e-06 -1.6831252e-06 -389.41838 0 1129100 -389.41838 -389.41838 -3.3902756e-08 -2.7691892e-08 -3.7419017e-08 -3.6597358e-08 -389.41838 0 1129158 -389.41838 -389.41838 1.3965509e-08 2.0509998e-08 1.0295953e-08 1.1090575e-08 -389.41838 0 Loop time of 0.697847 on 1 procs for 861 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 = -389.414696641 -389.418382888 -389.418382888 Force two-norm initial, final = 0.66742 3.56038e-11 Force max component initial, final = 0.615153 2.46806e-11 Final line search alpha, max atom move = 1 2.46806e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57554 | 0.57554 | 0.57554 | 0.0 | 82.47 Neigh | 0.030188 | 0.030188 | 0.030188 | 0.0 | 4.33 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 3.28 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.13 Other | | 0.06821 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1129158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129158 -389.46882 -389.46882 -190.81117 -170.14259 -39.546051 -362.74486 -389.46882 0 1129200 -389.47079 -389.47079 -27.489087 -29.612795 -14.614716 -38.239752 -389.47079 0 1129300 -389.47084 -389.47084 -0.13491205 -0.12208794 0.23324331 -0.51589152 -389.47084 0 1129400 -389.47084 -389.47084 -0.03947558 -0.14665663 -0.054986969 0.083216857 -389.47084 0 1129500 -389.47084 -389.47084 -0.14605721 -0.15410678 -0.11866147 -0.1654034 -389.47084 0 1129600 -389.47084 -389.47084 -0.00019915415 0.0013860926 -0.00069792065 -0.0012856344 -389.47084 0 1129690 -389.47084 -389.47084 -0.00025444912 -0.0012662076 0.00021434339 0.00028851684 -389.47084 0 Loop time of 0.423636 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468815998 -389.470837371 -389.470837371 Force two-norm initial, final = 0.502663 1.88297e-06 Force max component initial, final = 0.436559 1.52346e-06 Final line search alpha, max atom move = 1 1.52346e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3495 | 0.3495 | 0.3495 | 0.0 | 82.50 Neigh | 0.018451 | 0.018451 | 0.018451 | 0.0 | 4.36 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 3.25 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.12 Other | | 0.04131 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1129690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129690 -389.49843 -389.49843 -95.347394 -160.42918 11.168753 -136.78175 -389.49843 0 1129700 -389.49876 -389.49876 -9.1268438 -6.7176039 -12.054139 -8.6087887 -389.49876 0 1129800 -389.49882 -389.49882 -0.44636591 -0.5835821 0.25099184 -1.0065075 -389.49882 0 1129900 -389.49882 -389.49882 -0.57778445 -0.23080114 -0.24428162 -1.2582706 -389.49882 0 1130000 -389.49882 -389.49882 -0.85101823 -0.51341723 -0.28111427 -1.7585232 -389.49882 0 1130100 -389.49882 -389.49882 0.2847211 0.36211591 0.25718817 0.23485923 -389.49882 0 1130200 -389.49882 -389.49882 -0.02424995 -0.028996045 -0.021637238 -0.022116568 -389.49882 0 1130300 -389.49882 -389.49882 1.643215e-06 -0.00030860703 0.00017728377 0.00013625291 -389.49882 0 1130400 -389.49882 -389.49882 -4.4000161e-06 -5.2778267e-06 -5.3319845e-06 -2.5902373e-06 -389.49882 0 1130500 -389.49882 -389.49882 -1.5502044e-08 -2.5344964e-08 1.6945208e-07 -1.9061325e-07 -389.49882 0 1130591 -389.49882 -389.49882 4.912124e-09 4.8333262e-09 8.5736279e-09 1.3294181e-09 -389.49882 0 Loop time of 0.691484 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498430092 -389.498817413 -389.498817413 Force two-norm initial, final = 0.261538 1.41295e-11 Force max component initial, final = 0.193022 1.03129e-11 Final line search alpha, max atom move = 1 1.03129e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59217 | 0.59217 | 0.59217 | 0.0 | 85.64 Neigh | 0.0068023 | 0.0068023 | 0.0068023 | 0.0 | 0.98 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 3.14 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.12 Other | | 0.06973 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1130591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130591 -389.50256 -389.50256 36.372565 -86.174633 67.876639 127.41569 -389.50256 0 1130600 -389.50267 -389.50267 -30.648698 -33.940283 -30.444028 -27.561784 -389.50267 0 1130700 -389.5027 -389.5027 -0.64470001 -0.6196346 -0.32886198 -0.98560346 -389.5027 0 1130800 -389.5027 -389.5027 -0.76456679 0.039818342 -0.54752093 -1.7859978 -389.5027 0 1130900 -389.5027 -389.5027 -0.29285878 -0.7197607 0.0056524598 -0.16446809 -389.5027 0 1131000 -389.5027 -389.5027 0.00091031962 0.00095324878 0.0010995817 0.00067812843 -389.5027 0 1131100 -389.5027 -389.5027 -6.968986e-06 -1.3564746e-05 3.5154716e-05 -4.2496928e-05 -389.5027 0 1131200 -389.5027 -389.5027 4.1630826e-08 3.1356325e-08 3.5465855e-08 5.8070297e-08 -389.5027 0 1131300 -389.5027 -389.5027 7.6054229e-09 8.7520941e-09 6.3361451e-09 7.7280295e-09 -389.5027 0 1131341 -389.5027 -389.5027 2.1457633e-09 1.9742333e-09 1.6471437e-09 2.8159129e-09 -389.5027 0 Loop time of 0.560866 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502556742 -389.502703102 -389.502703102 Force two-norm initial, final = 0.204501 4.84533e-12 Force max component initial, final = 0.153282 3.38721e-12 Final line search alpha, max atom move = 1 3.38721e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47217 | 0.47217 | 0.47217 | 0.0 | 84.19 Neigh | 0.01488 | 0.01488 | 0.01488 | 0.0 | 2.65 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 3.25 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.05472 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1131341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131341 -389.4851 -389.4851 106.5404 -29.34549 95.280731 253.68595 -389.4851 0 1131400 -389.48577 -389.48577 9.8598109 14.521132 4.1738758 10.884425 -389.48577 0 1131500 -389.48578 -389.48578 -0.47723343 -0.47557808 -0.47982615 -0.47629605 -389.48578 0 1131600 -389.48578 -389.48578 0.058452562 -0.048853691 -0.052876685 0.27708806 -389.48578 0 1131700 -389.48578 -389.48578 -0.0048296487 0.017776641 0.14506574 -0.17733132 -389.48578 0 1131800 -389.48578 -389.48578 -0.013758196 -0.01076999 -0.018617557 -0.011887042 -389.48578 0 1131900 -389.48578 -389.48578 -9.532287e-05 -0.0015112212 0.00046865123 0.00075660134 -389.48578 0 1132000 -389.48578 -389.48578 -3.9613109e-07 -3.6341255e-06 -3.6331206e-07 2.8090443e-06 -389.48578 0 1132100 -389.48578 -389.48578 -4.9131081e-08 -3.0340103e-07 1.0745206e-07 4.8555725e-08 -389.48578 0 1132200 -389.48578 -389.48578 -6.1864103e-09 -1.3789639e-08 -2.3019131e-09 -2.4676791e-09 -389.48578 0 1132249 -389.48578 -389.48578 5.5842301e-10 4.4286447e-09 -4.5810767e-10 -2.295268e-09 -389.48578 0 Loop time of 0.6858 on 1 procs for 908 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 = -389.485098161 -389.485782731 -389.485782731 Force two-norm initial, final = 0.338102 7.3574e-12 Force max component initial, final = 0.305199 5.32944e-12 Final line search alpha, max atom move = 1 5.32944e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58181 | 0.58181 | 0.58181 | 0.0 | 84.84 Neigh | 0.0098326 | 0.0098326 | 0.0098326 | 0.0 | 1.43 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 3.24 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.13 Other | | 0.07087 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1132249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132249 -389.45084 -389.45084 139.68982 11.654454 104.05394 303.36107 -389.45084 0 1132300 -389.45197 -389.45197 -19.592219 -20.771899 -15.143545 -22.861212 -389.45197 0 1132400 -389.45199 -389.45199 -0.31843484 -0.49099489 -0.25277099 -0.21153865 -389.45199 0 1132500 -389.45199 -389.45199 0.29504352 0.03850049 0.16999242 0.67663764 -389.45199 0 1132600 -389.45199 -389.45199 -0.037531953 -0.031323751 0.035628129 -0.11690024 -389.45199 0 1132700 -389.45199 -389.45199 -0.0034450244 -0.0037963818 -0.0030728449 -0.0034658466 -389.45199 0 1132800 -389.45199 -389.45199 -3.3640263e-05 -2.4508884e-05 -4.074519e-05 -3.5666715e-05 -389.45199 0 1132900 -389.45199 -389.45199 -7.7804796e-07 -1.6141886e-06 -9.3726518e-06 8.6526965e-06 -389.45199 0 1133000 -389.45199 -389.45199 -4.2339768e-08 -4.3349499e-08 -8.2547073e-08 -1.1227334e-09 -389.45199 0 1133041 -389.45199 -389.45199 -3.11774e-09 -2.4319062e-09 -7.6840917e-09 7.6277789e-10 -389.45199 0 Loop time of 0.605475 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450839349 -389.451990244 -389.451990244 Force two-norm initial, final = 0.403635 1.47824e-11 Force max component initial, final = 0.365006 9.24666e-12 Final line search alpha, max atom move = 1 9.24666e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51096 | 0.51096 | 0.51096 | 0.0 | 84.39 Neigh | 0.0141 | 0.0141 | 0.0141 | 0.0 | 2.33 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 3.21 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.12 Other | | 0.06006 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1133041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133041 -389.40422 -389.40422 122.41839 -10.925634 94.828432 283.35236 -389.40422 0 1133100 -389.40548 -389.40548 -0.93066206 -0.056325796 -5.8848423 3.1491819 -389.40548 0 1133200 -389.40549 -389.40549 -0.12930117 -0.12472422 -0.14332502 -0.11985427 -389.40549 0 1133300 -389.40549 -389.40549 0.0095942057 0.012832262 0.0019770079 0.013973348 -389.40549 0 1133400 -389.40549 -389.40549 2.5315975e-05 4.3946682e-05 -3.8369508e-06 3.5838195e-05 -389.40549 0 1133500 -389.40549 -389.40549 -3.6518233e-07 -8.8952536e-08 -4.4922215e-06 3.485627e-06 -389.40549 0 1133600 -389.40549 -389.40549 5.2386988e-09 -4.9807294e-09 -2.6593319e-09 2.3356158e-08 -389.40549 0 1133662 -389.40549 -389.40549 3.0763605e-09 6.7472187e-09 -3.1318748e-09 5.6137377e-09 -389.40549 0 Loop time of 0.503705 on 1 procs for 621 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 = -389.404220731 -389.405487595 -389.405487595 Force two-norm initial, final = 0.382698 1.21175e-11 Force max component initial, final = 0.340982 8.12144e-12 Final line search alpha, max atom move = 1 8.12144e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41752 | 0.41752 | 0.41752 | 0.0 | 82.89 Neigh | 0.018787 | 0.018787 | 0.018787 | 0.0 | 3.73 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.27 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.12 Other | | 0.05019 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1133662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133662 -389.35077 -389.35077 89.739173 -46.566748 67.660189 248.12408 -389.35077 0 1133700 -389.35186 -389.35186 15.599041 18.386338 11.521555 16.889229 -389.35186 0 1133800 -389.35189 -389.35189 -0.25286788 -0.36820437 -0.12794958 -0.26244969 -389.35189 0 1133900 -389.35189 -389.35189 -0.25430461 -0.13709319 -0.32240378 -0.30341686 -389.35189 0 1134000 -389.35189 -389.35189 -0.026097497 -0.043925628 -7.4818037e-05 -0.034292046 -389.35189 0 1134100 -389.35189 -389.35189 0.0003805692 5.3188525e-05 0.00040733985 0.00068117924 -389.35189 0 1134200 -389.35189 -389.35189 3.7532503e-09 -2.5069419e-09 5.6775813e-09 8.0891115e-09 -389.35189 0 1134294 -389.35189 -389.35189 1.7117748e-09 4.2098442e-09 1.6492806e-09 -7.2380027e-10 -389.35189 0 Loop time of 0.486581 on 1 procs for 632 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 = -389.350767392 -389.351888098 -389.351888098 Force two-norm initial, final = 0.338208 7.08753e-12 Force max component initial, final = 0.298628 5.06777e-12 Final line search alpha, max atom move = 1 5.06777e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40764 | 0.40764 | 0.40764 | 0.0 | 83.78 Neigh | 0.014678 | 0.014678 | 0.014678 | 0.0 | 3.02 Comm | 0.016215 | 0.016215 | 0.016215 | 0.0 | 3.33 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.11 Other | | 0.04738 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 35 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 : 1134294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134294 -389.2969 -389.2969 124.58085 37.024346 42.331771 294.38643 -389.2969 0 1134300 -389.29783 -389.29783 67.839503 71.49727 87.98828 44.032958 -389.29783 0 1134400 -389.29813 -389.29813 3.3201521 6.0315798 -0.59065785 4.5195345 -389.29813 0 1134500 -389.29813 -389.29813 0.061224512 0.37893781 -0.24339222 0.048127951 -389.29813 0 1134600 -389.29813 -389.29813 0.093200818 -0.025900421 0.20362119 0.10188168 -389.29813 0 1134700 -389.29813 -389.29813 0.017236058 0.014025896 0.015100316 0.022581961 -389.29813 0 1134800 -389.29813 -389.29813 -9.3852417e-05 0.00049567138 -0.00035842626 -0.00041880237 -389.29813 0 1134900 -389.29813 -389.29813 -7.1555853e-07 3.8958176e-06 9.8297234e-06 -1.5872217e-05 -389.29813 0 1135000 -389.29813 -389.29813 5.4090097e-07 1.1463295e-06 -5.7248098e-08 5.3362153e-07 -389.29813 0 1135100 -389.29813 -389.29813 -9.9293684e-08 -7.9700707e-08 -8.6073264e-08 -1.3210708e-07 -389.29813 0 1135178 -389.29813 -389.29813 -2.1672956e-09 -2.6886046e-09 -2.1547121e-10 -3.5978109e-09 -389.29813 0 Loop time of 0.685155 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296903384 -389.298133221 -389.298133221 Force two-norm initial, final = 0.380846 6.53217e-12 Force max component initial, final = 0.35434 4.33013e-12 Final line search alpha, max atom move = 1 4.33013e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56834 | 0.56834 | 0.56834 | 0.0 | 82.95 Neigh | 0.027032 | 0.027032 | 0.027032 | 0.0 | 3.95 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 3.28 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.12 Other | | 0.06633 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1135178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135178 -389.24966 -389.24966 168.03527 126.17671 35.229761 342.69933 -389.24966 0 1135200 -389.25071 -389.25071 41.340321 42.659668 33.331012 48.030284 -389.25071 0 1135300 -389.25084 -389.25084 0.79807646 -0.8279614 -0.48544808 3.7076389 -389.25084 0 1135400 -389.25084 -389.25084 1.3825234 0.062358516 1.6166664 2.4685453 -389.25084 0 1135500 -389.25084 -389.25084 0.99156126 0.91316806 1.1655168 0.89599895 -389.25084 0 1135600 -389.25084 -389.25084 -0.075878895 -0.10024989 -0.046434566 -0.080952233 -389.25084 0 1135700 -389.25084 -389.25084 -0.00023390054 -0.00079121355 3.6276663e-06 8.5884256e-05 -389.25084 0 1135800 -389.25084 -389.25084 -0.00017586188 0.00023565045 -0.00054982184 -0.00021341426 -389.25084 0 1135900 -389.25084 -389.25084 -3.3667051e-09 -1.0498365e-08 -2.8263154e-08 2.8661404e-08 -389.25084 0 1136000 -389.25084 -389.25084 -7.7638081e-09 -6.9320384e-09 -9.7524582e-09 -6.6069279e-09 -389.25084 0 1136100 -389.25084 -389.25084 4.2523188e-10 1.9361988e-10 8.5099392e-11 9.9697635e-10 -389.25084 0 1136186 -389.25084 -389.25084 -4.6335965e-10 -4.3273925e-10 1.3932232e-09 -2.3505629e-09 -389.25084 0 Loop time of 0.802146 on 1 procs for 1008 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249657428 -389.25084116 -389.25084116 Force two-norm initial, final = 0.454391 3.59891e-12 Force max component initial, final = 0.412556 2.82952e-12 Final line search alpha, max atom move = 1 2.82952e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66922 | 0.66922 | 0.66922 | 0.0 | 83.43 Neigh | 0.026808 | 0.026808 | 0.026808 | 0.0 | 3.34 Comm | 0.025811 | 0.025811 | 0.025811 | 0.0 | 3.22 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.12 Other | | 0.07915 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136186 -389.21263 -389.21263 179.46695 162.54435 31.099919 344.75657 -389.21263 0 1136200 -389.21335 -389.21335 5.1563376 -10.730135 -44.678747 70.877895 -389.21335 0 1136300 -389.2135 -389.2135 -0.56858055 -0.74968813 -0.3999432 -0.55611032 -389.2135 0 1136400 -389.2135 -389.2135 -0.2458204 -0.32967674 -0.45458154 0.046797084 -389.2135 0 1136500 -389.2135 -389.2135 -0.39931525 -0.26385484 0.053188657 -0.98727957 -389.2135 0 1136600 -389.2135 -389.2135 0.019801582 -0.21870058 -0.013008843 0.29111417 -389.2135 0 1136700 -389.2135 -389.2135 -0.00076476782 -0.0024023337 -0.001298771 0.0014068012 -389.2135 0 1136800 -389.2135 -389.2135 -0.0017276293 -0.0019389861 -0.0018406174 -0.0014032842 -389.2135 0 1136899 -389.2135 -389.2135 1.9000575e-07 -4.2817456e-07 -1.697134e-07 1.1679052e-06 -389.2135 0 Loop time of 0.538163 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212627682 -389.213499283 -389.213499283 Force two-norm initial, final = 0.467026 6.52375e-08 Force max component initial, final = 0.415122 1.36199e-08 Final line search alpha, max atom move = 1 1.36199e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 82.97 Neigh | 0.02236 | 0.02236 | 0.02236 | 0.0 | 4.15 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.26 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.11 Other | | 0.05098 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1136899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136899 -389.18595 -389.18595 197.75437 195.02607 30.177661 368.05937 -389.18595 0 1136900 -389.18601 -389.18601 -73.140276 -72.285999 -183.02387 35.88904 -389.18601 0 1137000 -389.18676 -389.18676 -9.9762276 -9.8107262 -9.0992702 -11.018686 -389.18676 0 1137100 -389.18676 -389.18676 -1.4640936 -2.0184952 -1.7136444 -0.66014111 -389.18676 0 1137200 -389.18676 -389.18676 -0.64671611 -1.0088462 -0.31404816 -0.61725391 -389.18676 0 1137300 -389.18676 -389.18676 0.0094531586 -0.019207734 0.017787391 0.029779819 -389.18676 0 1137400 -389.18676 -389.18676 0.0021467995 0.0022211578 0.0011153009 0.0031039399 -389.18676 0 1137500 -389.18676 -389.18676 4.7932591e-05 -0.00018518728 0.00023166562 9.7319424e-05 -389.18676 0 1137600 -389.18676 -389.18676 4.2838543e-07 4.8945044e-06 -1.7663748e-06 -1.8429733e-06 -389.18676 0 1137700 -389.18676 -389.18676 5.3476097e-09 -1.9972258e-08 1.645393e-09 3.4369694e-08 -389.18676 0 1137725 -389.18676 -389.18676 -2.1988643e-08 4.8421592e-10 -1.4948491e-08 -5.1501653e-08 -389.18676 0 Loop time of 0.652643 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.185950121 -389.186764971 -389.186764971 Force two-norm initial, final = 0.507195 7.48224e-11 Force max component initial, final = 0.443283 6.20242e-11 Final line search alpha, max atom move = 1 6.20242e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54806 | 0.54806 | 0.54806 | 0.0 | 83.98 Neigh | 0.016567 | 0.016567 | 0.016567 | 0.0 | 2.54 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 3.30 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.12 Other | | 0.0655 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 40 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 : 1137725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137725 -389.16834 -389.16834 180.78724 139.95107 32.017645 370.393 -389.16834 0 1137800 -389.16905 -389.16905 -0.44798337 0.29014986 -2.647976 1.013876 -389.16905 0 1137900 -389.16906 -389.16906 -0.066786652 -0.87620795 1.1937415 -0.51789353 -389.16906 0 1138000 -389.16906 -389.16906 -0.03821184 -0.044365401 -0.028090532 -0.042179588 -389.16906 0 1138100 -389.16906 -389.16906 0.0011332378 0.0013526126 0.0012271203 0.00081998056 -389.16906 0 1138200 -389.16906 -389.16906 4.8722568e-05 5.0257999e-05 4.7941871e-05 4.7967833e-05 -389.16906 0 1138300 -389.16906 -389.16906 -8.8461194e-08 4.1471529e-07 -5.6074629e-07 -1.1935258e-07 -389.16906 0 1138400 -389.16906 -389.16906 3.8433371e-09 7.0665806e-09 2.0735179e-08 -1.6271748e-08 -389.16906 0 1138455 -389.16906 -389.16906 5.4599757e-09 4.8127258e-09 1.1381882e-08 1.8531946e-10 -389.16906 0 Loop time of 0.569681 on 1 procs for 730 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 = -389.168344006 -389.169056711 -389.169056711 Force two-norm initial, final = 0.481345 1.548e-11 Force max component initial, final = 0.446205 1.37172e-11 Final line search alpha, max atom move = 1 1.37172e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47094 | 0.47094 | 0.47094 | 0.0 | 82.67 Neigh | 0.02134 | 0.02134 | 0.02134 | 0.0 | 3.75 Comm | 0.019208 | 0.019208 | 0.019208 | 0.0 | 3.37 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.12 Other | | 0.05738 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1138455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138455 -389.15865 -389.15865 146.20404 39.992792 27.297167 371.32215 -389.15865 0 1138500 -389.15925 -389.15925 0.51773924 10.560961 -13.202436 4.1946933 -389.15925 0 1138600 -389.15932 -389.15932 1.9630907 2.0499098 3.7019111 0.13745113 -389.15932 0 1138700 -389.15932 -389.15932 1.0253609 0.5297119 1.7849633 0.76140745 -389.15932 0 1138800 -389.15932 -389.15932 0.33175283 0.63587683 0.85845429 -0.49907264 -389.15932 0 1138900 -389.15932 -389.15932 -0.066962717 -0.041940078 -0.087384344 -0.071563729 -389.15932 0 1139000 -389.15932 -389.15932 0.00019404118 0.00011146368 0.00039751315 7.3146706e-05 -389.15932 0 1139100 -389.15932 -389.15932 2.0316867e-06 -3.8583871e-06 -6.527431e-06 1.6480878e-05 -389.15932 0 1139200 -389.15932 -389.15932 1.3073899e-08 1.6590592e-08 8.6483871e-09 1.3982719e-08 -389.15932 0 1139300 -389.15932 -389.15932 9.1764673e-10 -5.1092306e-09 7.1776877e-09 6.844831e-10 -389.15932 0 1139333 -389.15932 -389.15932 -3.6608548e-08 -6.8176091e-08 -1.9729058e-08 -2.1920494e-08 -389.15932 0 Loop time of 0.705775 on 1 procs for 878 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 = -389.158654522 -389.159324611 -389.159324611 Force two-norm initial, final = 0.453351 8.9878e-11 Force max component initial, final = 0.447426 8.2169e-11 Final line search alpha, max atom move = 1 8.2169e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58261 | 0.58261 | 0.58261 | 0.0 | 82.55 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 3.86 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 3.44 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.12 Other | | 0.07057 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 67 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 : 1139333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139333 -389.15752 -389.15752 110.77098 -39.723505 30.678941 341.3575 -389.15752 0 1139400 -389.15805 -389.15805 3.5373047 6.9818986 13.732321 -10.102305 -389.15805 0 1139500 -389.15808 -389.15808 -0.76491379 -2.2771139 -0.27504357 0.2574161 -389.15808 0 1139600 -389.15808 -389.15808 0.25079097 1.0081731 -0.22681605 -0.0289842 -389.15808 0 1139700 -389.15808 -389.15808 -0.32003368 -0.84593957 -0.28212814 0.16796669 -389.15808 0 1139800 -389.15808 -389.15808 0.00020417568 -0.00021979553 0.00069241681 0.00013990576 -389.15808 0 1139900 -389.15808 -389.15808 -4.6701133e-05 -0.00023589343 -0.00016176226 0.0002575523 -389.15808 0 1140000 -389.15808 -389.15808 1.8936079e-05 2.2830794e-05 1.3604623e-05 2.037282e-05 -389.15808 0 1140100 -389.15808 -389.15808 1.8499514e-07 2.757504e-08 1.5170862e-07 3.7570175e-07 -389.15808 0 1140200 -389.15808 -389.15808 5.1619082e-09 3.0638717e-09 3.0330849e-09 9.3887679e-09 -389.15808 0 1140231 -389.15808 -389.15808 5.730434e-10 8.4189778e-10 1.405805e-09 -5.2857262e-10 -389.15808 0 Loop time of 0.71312 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 = -389.157519171 -389.158082912 -389.158082912 Force two-norm initial, final = 0.417537 4.5885e-12 Force max component initial, final = 0.411397 1.69466e-12 Final line search alpha, max atom move = 1 1.69466e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58589 | 0.58589 | 0.58589 | 0.0 | 82.16 Neigh | 0.032137 | 0.032137 | 0.032137 | 0.0 | 4.51 Comm | 0.024751 | 0.024751 | 0.024751 | 0.0 | 3.47 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.12 Other | | 0.06933 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1140231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140231 -389.16619 -389.16619 92.044621 -61.764716 42.533791 295.36479 -389.16619 0 1140300 -389.16659 -389.16659 -2.9798505 -9.0536376 1.3013644 -1.1872783 -389.16659 0 1140400 -389.16662 -389.16662 -0.028023462 -0.022774239 -0.064369499 0.0030733523 -389.16662 0 1140500 -389.16662 -389.16662 -0.039066465 -0.035261929 -0.041920078 -0.040017387 -389.16662 0 1140600 -389.16662 -389.16662 0.00022620029 0.00040312188 0.00028482104 -9.3420569e-06 -389.16662 0 1140700 -389.16662 -389.16662 -1.4593875e-07 5.5875037e-07 -9.1772163e-07 -7.8844993e-08 -389.16662 0 1140800 -389.16662 -389.16662 2.8207488e-09 2.8554261e-09 3.2392985e-09 2.3675218e-09 -389.16662 0 1140832 -389.16662 -389.16662 8.9624486e-10 2.634922e-09 3.3845195e-10 -2.8463936e-10 -389.16662 0 Loop time of 0.483098 on 1 procs for 601 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 = -389.166188482 -389.166619644 -389.166619644 Force two-norm initial, final = 0.369087 3.58508e-12 Force max component initial, final = 0.356021 3.17701e-12 Final line search alpha, max atom move = 1 3.17701e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39717 | 0.39717 | 0.39717 | 0.0 | 82.21 Neigh | 0.019708 | 0.019708 | 0.019708 | 0.0 | 4.08 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 3.48 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.12 Other | | 0.04872 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1140832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140832 -389.18337 -389.18337 39.125259 -109.90463 49.531466 177.74894 -389.18337 0 1140900 -389.18364 -389.18364 4.5156131 4.9356438 4.6630266 3.948169 -389.18364 0 1141000 -389.18365 -389.18365 0.01593049 -2.5115299 1.9661445 0.59317688 -389.18365 0 1141100 -389.18365 -389.18365 0.25392776 0.18913719 0.46464285 0.10800324 -389.18365 0 1141200 -389.18365 -389.18365 -0.0062631124 -0.00012998026 -0.0018689101 -0.016790447 -389.18365 0 1141300 -389.18365 -389.18365 2.7741625e-05 -3.3683788e-05 -9.540421e-05 0.00021231287 -389.18365 0 1141400 -389.18365 -389.18365 -3.3956039e-06 -4.7219078e-05 8.9202735e-05 -5.2170469e-05 -389.18365 0 1141500 -389.18365 -389.18365 2.0232677e-08 4.1942889e-08 -1.4646264e-07 1.6521779e-07 -389.18365 0 1141600 -389.18365 -389.18365 2.8262008e-08 3.1901846e-08 2.9921749e-08 2.2962429e-08 -389.18365 0 1141698 -389.18365 -389.18365 1.1777024e-09 1.2138746e-09 -1.0247892e-09 3.3440219e-09 -389.18365 0 Loop time of 0.672357 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183369119 -389.183650167 -389.183650167 Force two-norm initial, final = 0.264073 4.7001e-12 Force max component initial, final = 0.214278 4.03048e-12 Final line search alpha, max atom move = 1 4.03048e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56401 | 0.56401 | 0.56401 | 0.0 | 83.89 Neigh | 0.016494 | 0.016494 | 0.016494 | 0.0 | 2.45 Comm | 0.023062 | 0.023062 | 0.023062 | 0.0 | 3.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.13 Other | | 0.06777 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 1141698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141698 -389.20698 -389.20698 -4.319236 -119.57944 49.324941 57.29679 -389.20698 0 1141700 -389.20702 -389.20702 -102.02557 -77.986367 -117.15988 -110.93047 -389.20702 0 1141800 -389.20738 -389.20738 0.2228406 -0.092494242 0.31418398 0.44683208 -389.20738 0 1141900 -389.20738 -389.20738 -0.0048308019 0.016186354 -0.014804668 -0.015874092 -389.20738 0 1142000 -389.20738 -389.20738 -0.0063255247 -0.0058972069 -0.0059358953 -0.0071434718 -389.20738 0 1142100 -389.20738 -389.20738 -8.1851794e-05 -7.9961484e-05 -8.3357919e-05 -8.223598e-05 -389.20738 0 1142200 -389.20738 -389.20738 6.1386518e-09 -3.9291192e-10 3.8964302e-09 1.4912437e-08 -389.20738 0 1142300 -389.20738 -389.20738 -3.0528843e-08 -2.8842814e-08 -2.6353888e-08 -3.6389827e-08 -389.20738 0 1142388 -389.20738 -389.20738 9.4883899e-10 1.7977045e-09 -2.2451431e-10 1.2733267e-09 -389.20738 0 Loop time of 0.517735 on 1 procs for 690 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 = -389.206976801 -389.207381302 -389.207381302 Force two-norm initial, final = 0.186419 4.95462e-12 Force max component initial, final = 0.144161 2.16769e-12 Final line search alpha, max atom move = 1 2.16769e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44012 | 0.44012 | 0.44012 | 0.0 | 85.01 Neigh | 0.0073273 | 0.0073273 | 0.0073273 | 0.0 | 1.42 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.37 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.13 Other | | 0.05204 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1142388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142388 -389.23601 -389.23601 -44.622051 -122.81576 40.979956 -52.03035 -389.23601 0 1142400 -389.23666 -389.23666 -2.2364062 9.5607132 -10.371719 -5.898213 -389.23666 0 1142500 -389.23669 -389.23669 0.20562903 0.24077302 0.27083421 0.10527986 -389.23669 0 1142600 -389.23669 -389.23669 -0.023932455 -0.1173352 0.099495931 -0.053958093 -389.23669 0 1142700 -389.23669 -389.23669 0.000821413 -0.01257956 0.019880877 -0.0048370773 -389.23669 0 1142800 -389.23669 -389.23669 -0.001447499 -0.0009638819 0.00028541149 -0.0036640265 -389.23669 0 1142836 -389.23669 -389.23669 -6.1536427e-05 -6.927661e-05 -5.2984368e-05 -6.2348302e-05 -389.23669 0 Loop time of 0.354037 on 1 procs for 448 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 = -389.236013233 -389.236690842 -389.236690842 Force two-norm initial, final = 0.191216 1.29382e-07 Force max component initial, final = 0.148059 8.35229e-08 Final line search alpha, max atom move = 1 8.35229e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3004 | 0.3004 | 0.3004 | 0.0 | 84.85 Neigh | 0.0048327 | 0.0048327 | 0.0048327 | 0.0 | 1.37 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 3.36 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.13 Other | | 0.03635 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142836 -389.26665 -389.26665 -68.455187 -106.69611 17.44232 -116.11177 -389.26665 0 1142900 -389.26739 -389.26739 -17.950527 -14.615235 -14.00717 -25.229175 -389.26739 0 1143000 -389.26741 -389.26741 2.8649983 3.3895848 3.1639064 2.0415037 -389.26741 0 1143100 -389.26741 -389.26741 -0.23319856 -0.55669615 -0.4081277 0.26522816 -389.26741 0 1143200 -389.26741 -389.26741 -0.027178137 -0.1266501 0.32301921 -0.27790352 -389.26741 0 1143300 -389.26741 -389.26741 -0.0017125739 -0.0027688532 -0.002490594 0.00012172556 -389.26741 0 1143400 -389.26741 -389.26741 -8.8818662e-06 -3.5461678e-06 -5.4012883e-06 -1.7698142e-05 -389.26741 0 1143500 -389.26741 -389.26741 2.9750232e-07 1.2969159e-06 7.0384113e-07 -1.1082501e-06 -389.26741 0 1143600 -389.26741 -389.26741 -1.2438875e-08 -2.2406126e-08 -2.9122013e-08 1.4211512e-08 -389.26741 0 1143700 -389.26741 -389.26741 -1.8728052e-08 -3.6111066e-08 4.8612768e-08 -6.8685859e-08 -389.26741 0 1143764 -389.26741 -389.26741 2.0678172e-08 3.29646e-08 2.1660982e-08 7.408935e-09 -389.26741 0 Loop time of 0.763816 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266647213 -389.267411934 -389.267411934 Force two-norm initial, final = 0.210285 4.88908e-11 Force max component initial, final = 0.139963 3.97347e-11 Final line search alpha, max atom move = 1 3.97347e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62411 | 0.62411 | 0.62411 | 0.0 | 81.71 Neigh | 0.035847 | 0.035847 | 0.035847 | 0.0 | 4.69 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 3.46 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.03 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.12 Other | | 0.07632 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1143764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143764 -389.29514 -389.29514 -67.625143 -66.037638 -4.8932562 -131.94453 -389.29514 0 1143800 -389.2957 -389.2957 1.9906332 7.8095438 -5.0240223 3.1863781 -389.2957 0 1143900 -389.29572 -389.29572 -0.33924888 -0.15061679 -0.073838826 -0.79329103 -389.29572 0 1144000 -389.29572 -389.29572 -0.85245827 -0.83010339 -0.78444313 -0.94282828 -389.29572 0 1144100 -389.29572 -389.29572 -0.0080523909 -0.095659592 -0.09837256 0.16987498 -389.29572 0 1144200 -389.29572 -389.29572 -6.4356595e-06 -0.00058302391 0.0011622771 -0.00059856021 -389.29572 0 1144300 -389.29572 -389.29572 9.8019259e-10 -3.8430239e-08 -1.0561986e-07 1.4699068e-07 -389.29572 0 1144395 -389.29572 -389.29572 -1.2139822e-07 -4.9848822e-08 -9.7962787e-08 -2.1638304e-07 -389.29572 0 Loop time of 0.47134 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295142086 -389.295719513 -389.295719513 Force two-norm initial, final = 0.190444 2.9279e-10 Force max component initial, final = 0.159024 2.60807e-10 Final line search alpha, max atom move = 1 2.60807e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39232 | 0.39232 | 0.39232 | 0.0 | 83.23 Neigh | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.19 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 3.34 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.12 Other | | 0.04756 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1144395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144395 -389.31791 -389.31791 -36.478843 14.465558 -19.589996 -104.31209 -389.31791 0 1144400 -389.31803 -389.31803 22.388822 5.5944722 21.416765 40.155229 -389.31803 0 1144500 -389.31813 -389.31813 1.1808568 -0.55823764 3.0087482 1.0920599 -389.31813 0 1144600 -389.31813 -389.31813 -0.00034889425 0.0040085046 -0.0058926414 0.00083745396 -389.31813 0 1144700 -389.31813 -389.31813 -8.2314123e-05 -9.3296619e-05 -6.6214769e-05 -8.7430982e-05 -389.31813 0 1144800 -389.31813 -389.31813 -1.2772554e-07 -1.6262973e-07 -7.4534564e-09 -2.1309344e-07 -389.31813 0 1144900 -389.31813 -389.31813 -3.3999111e-09 -8.8318799e-09 -4.2543899e-09 2.8865366e-09 -389.31813 0 1144958 -389.31813 -389.31813 1.2628802e-08 4.8444068e-10 1.6283386e-08 2.1118578e-08 -389.31813 0 Loop time of 0.425877 on 1 procs for 563 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 = -389.317906066 -389.318129321 -389.318129321 Force two-norm initial, final = 0.13418 3.71703e-11 Force max component initial, final = 0.125701 2.54511e-11 Final line search alpha, max atom move = 1 2.54511e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35315 | 0.35315 | 0.35315 | 0.0 | 82.92 Neigh | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.67 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 3.32 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.15 Other | | 0.04219 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1144958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144958 -389.33047 -389.33047 1.5578711 91.182705 -18.607851 -67.90124 -389.33047 0 1145000 -389.33052 -389.33052 -3.2790679 -3.4356046 -4.0757229 -2.3258761 -389.33052 0 1145100 -389.33052 -389.33052 -0.30450451 -0.32578287 -0.37127183 -0.21645884 -389.33052 0 1145200 -389.33052 -389.33052 -0.00029337134 -0.00056283136 -0.00045379925 0.00013651659 -389.33052 0 1145300 -389.33052 -389.33052 -2.1996582e-06 5.9890275e-06 -2.2424038e-05 9.8360361e-06 -389.33052 0 1145331 -389.33052 -389.33052 1.8299072e-07 9.1666429e-07 -1.5067825e-06 1.1390903e-06 -389.33052 0 Loop time of 0.268631 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330473027 -389.3305166 -389.3305166 Force two-norm initial, final = 0.139016 1.05793e-08 Force max component initial, final = 0.109868 2.8578e-09 Final line search alpha, max atom move = 1 2.8578e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22716 | 0.22716 | 0.22716 | 0.0 | 84.56 Neigh | 0.0056725 | 0.0056725 | 0.0056725 | 0.0 | 2.11 Comm | 0.0087028 | 0.0087028 | 0.0087028 | 0.0 | 3.24 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.12 Other | | 0.02667 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1145331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145331 -389.32898 -389.32898 32.306592 145.88815 -6.1312799 -42.837092 -389.32898 0 1145400 -389.32906 -389.32906 -1.291212 -1.4071812 -1.3823666 -1.0840883 -389.32906 0 1145500 -389.32906 -389.32906 -0.0040719725 -0.008525965 -2.9119319e-05 -0.0036608333 -389.32906 0 1145600 -389.32906 -389.32906 -2.675687e-05 0.00010863373 -7.3326509e-05 -0.00011557783 -389.32906 0 1145700 -389.32906 -389.32906 7.3964818e-07 -1.2054314e-06 -3.6152201e-06 7.0395961e-06 -389.32906 0 1145800 -389.32906 -389.32906 -6.9126531e-09 1.0297263e-10 -1.0093136e-08 -1.0747796e-08 -389.32906 0 1145839 -389.32906 -389.32906 -6.2480456e-09 1.2146561e-08 -1.8592849e-08 -1.2297849e-08 -389.32906 0 Loop time of 0.378577 on 1 procs for 508 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 = -389.328978224 -389.329059916 -389.329059916 Force two-norm initial, final = 0.185822 3.13348e-11 Force max component initial, final = 0.175781 2.24047e-11 Final line search alpha, max atom move = 1 2.24047e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32378 | 0.32378 | 0.32378 | 0.0 | 85.53 Neigh | 0.0029867 | 0.0029867 | 0.0029867 | 0.0 | 0.79 Comm | 0.012388 | 0.012388 | 0.012388 | 0.0 | 3.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.12 Other | | 0.03885 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1145839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145839 -389.31015 -389.31015 37.015995 145.33729 2.7767378 -37.066041 -389.31015 0 1145900 -389.31039 -389.31039 -0.046909428 -0.036563204 -0.024230567 -0.079934512 -389.31039 0 1146000 -389.31039 -389.31039 -0.0053301765 0.014441036 -0.0025186965 -0.027912869 -389.31039 0 1146100 -389.31039 -389.31039 -0.00085549226 -0.0010823038 -0.0010744293 -0.00040974372 -389.31039 0 1146200 -389.31039 -389.31039 -5.8398105e-08 4.1436397e-07 -2.7477579e-07 -3.147825e-07 -389.31039 0 1146300 -389.31039 -389.31039 1.48751e-08 -9.5577633e-09 3.5720892e-08 1.8462172e-08 -389.31039 0 1146370 -389.31039 -389.31039 1.3088478e-08 1.7534513e-08 1.2909716e-08 8.8212044e-09 -389.31039 0 Loop time of 0.405059 on 1 procs for 531 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 = -389.31014677 -389.310389244 -389.310389244 Force two-norm initial, final = 0.189751 2.87177e-11 Force max component initial, final = 0.175126 2.11259e-11 Final line search alpha, max atom move = 1 2.11259e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34538 | 0.34538 | 0.34538 | 0.0 | 85.27 Neigh | 0.0042977 | 0.0042977 | 0.0042977 | 0.0 | 1.06 Comm | 0.01297 | 0.01297 | 0.01297 | 0.0 | 3.20 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.14 Other | | 0.04175 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1146370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146370 -389.27182 -389.27182 48.18741 109.89486 5.557329 29.110039 -389.27182 0 1146400 -389.27257 -389.27257 0.70883771 -0.34904498 1.5222488 0.95330936 -389.27257 0 1146500 -389.27257 -389.27257 -0.25095894 -0.38549739 -0.10830116 -0.25907827 -389.27257 0 1146600 -389.27257 -389.27257 -0.30566952 -0.34213804 -0.28076026 -0.29411027 -389.27257 0 1146700 -389.27257 -389.27257 -0.34217744 -0.3053248 -0.41485226 -0.30635527 -389.27257 0 1146800 -389.27257 -389.27257 -0.0015675236 -0.00067383373 -0.0030542491 -0.000974488 -389.27257 0 1146900 -389.27257 -389.27257 -1.197578e-05 0.00014270087 0.00036239309 -0.0005410213 -389.27257 0 1147000 -389.27257 -389.27257 5.5804342e-08 -2.1508526e-07 2.4566848e-07 1.3682981e-07 -389.27257 0 1147100 -389.27257 -389.27257 -3.1698709e-08 1.0374079e-07 -2.7868573e-08 -1.7096834e-07 -389.27257 0 1147200 -389.27257 -389.27257 3.3433332e-09 3.0074155e-09 3.3031536e-09 3.7194305e-09 -389.27257 0 1147206 -389.27257 -389.27257 2.6840826e-09 5.0016554e-09 -1.1947792e-09 4.2453716e-09 -389.27257 0 Loop time of 0.620024 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.271819849 -389.272570199 -389.272570199 Force two-norm initial, final = 0.17249 8.71278e-12 Force max component initial, final = 0.132427 6.02712e-12 Final line search alpha, max atom move = 1 6.02712e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52999 | 0.52999 | 0.52999 | 0.0 | 85.48 Neigh | 0.005233 | 0.005233 | 0.005233 | 0.0 | 0.84 Comm | 0.019849 | 0.019849 | 0.019849 | 0.0 | 3.20 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.13 Other | | 0.06398 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1147206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147206 -389.21368 -389.21368 57.595977 53.679774 8.9261119 110.18205 -389.21368 0 1147300 -389.21523 -389.21523 1.7026327 1.6485673 2.4835283 0.97580241 -389.21523 0 1147400 -389.21523 -389.21523 1.0244561 1.2161625 0.65053876 1.206667 -389.21523 0 1147500 -389.21523 -389.21523 -0.0019875728 0.010006117 -0.01461136 -0.0013574756 -389.21523 0 1147600 -389.21523 -389.21523 -4.6182603e-06 -0.0007129853 0.00053637403 0.00016275649 -389.21523 0 1147700 -389.21523 -389.21523 4.2593255e-07 4.7732993e-07 1.2515461e-09 7.9921617e-07 -389.21523 0 1147800 -389.21523 -389.21523 -3.5428225e-09 -8.7654217e-10 1.2419958e-08 -2.2171884e-08 -389.21523 0 1147874 -389.21523 -389.21523 2.23861e-09 4.2602584e-09 -3.877231e-10 2.8432948e-09 -389.21523 0 Loop time of 0.499814 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 = -389.213678733 -389.215234436 -389.215234436 Force two-norm initial, final = 0.212199 8.87335e-12 Force max component initial, final = 0.132784 5.13476e-12 Final line search alpha, max atom move = 1 5.13476e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4174 | 0.4174 | 0.4174 | 0.0 | 83.51 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 3.15 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 3.30 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.13 Other | | 0.04938 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 42 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 : 1147874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147874 -389.13792 -389.13792 39.087003 -43.403478 -5.1843404 165.84883 -389.13792 0 1147900 -389.1401 -389.1401 -9.2864611 -22.994537 4.587943 -9.4527894 -389.1401 0 1148000 -389.14013 -389.14013 0.69494186 0.68824599 0.71793249 0.67864709 -389.14013 0 1148100 -389.14013 -389.14013 0.041241277 0.12234943 0.049636173 -0.048261769 -389.14013 0 1148200 -389.14013 -389.14013 0.008073774 0.041223428 -0.0048676705 -0.012134436 -389.14013 0 1148294 -389.14013 -389.14013 1.8982241e-05 -8.5874539e-06 -0.00032362845 0.00038916263 -389.14013 0 Loop time of 0.303472 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137919548 -389.14013385 -389.14013385 Force two-norm initial, final = 0.275788 1.70011e-06 Force max component initial, final = 0.199888 4.69e-07 Final line search alpha, max atom move = 1 4.69e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25003 | 0.25003 | 0.25003 | 0.0 | 82.39 Neigh | 0.013885 | 0.013885 | 0.013885 | 0.0 | 4.58 Comm | 0.010147 | 0.010147 | 0.010147 | 0.0 | 3.34 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.12 Other | | 0.02897 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1148294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148294 -389.04856 -389.04856 34.011443 -105.55136 -26.569143 234.15483 -389.04856 0 1148300 -389.05108 -389.05108 8.2200389 7.8089616 18.960594 -2.1094392 -389.05108 0 1148400 -389.05146 -389.05146 3.2224959 2.4233521 5.5662868 1.6778487 -389.05146 0 1148500 -389.05147 -389.05147 0.87695729 -0.84171153 1.1666048 2.3059786 -389.05147 0 1148600 -389.05147 -389.05147 1.07491 -0.36799121 1.4169623 2.1757588 -389.05147 0 1148700 -389.05147 -389.05147 0.10102001 -0.1012959 0.26371736 0.14063858 -389.05147 0 1148800 -389.05147 -389.05147 0.021813962 0.12415949 -0.19892449 0.14020689 -389.05147 0 1148900 -389.05147 -389.05147 0.027062811 0.02486312 -0.079161103 0.13548642 -389.05147 0 1149000 -389.05147 -389.05147 -0.35764123 -0.35895768 -0.37080766 -0.34315834 -389.05147 0 1149100 -389.05147 -389.05147 2.1685259e-05 -0.00053135946 0.00036057534 0.00023583989 -389.05147 0 1149106 -389.05147 -389.05147 3.4401349e-05 -0.00031041576 1.2370911e-06 0.00041238271 -389.05147 0 Loop time of 0.656711 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048558487 -389.051468274 -389.051468274 Force two-norm initial, final = 0.373438 9.23134e-07 Force max component initial, final = 0.282234 4.96981e-07 Final line search alpha, max atom move = 1 4.96981e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54201 | 0.54201 | 0.54201 | 0.0 | 82.53 Neigh | 0.025202 | 0.025202 | 0.025202 | 0.0 | 3.84 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 3.32 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.13 Other | | 0.06666 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1149106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149106 -388.95266 -388.95266 58.870003 -116.07628 -44.188376 336.87467 -388.95266 0 1149200 -388.95651 -388.95651 3.2624053 3.9051334 4.4606701 1.4214124 -388.95651 0 1149300 -388.95651 -388.95651 -0.43201662 -0.23103298 -0.56147564 -0.50354125 -388.95651 0 1149400 -388.95651 -388.95651 -0.83218065 -1.1840208 -0.89037114 -0.42214997 -388.95651 0 1149500 -388.95651 -388.95651 -0.20608334 -0.29423287 -0.1810628 -0.14295434 -388.95651 0 1149573 -388.95651 -388.95651 -0.0075818931 -0.0088825453 -0.0076073389 -0.0062557951 -388.95651 0 Loop time of 0.347939 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952658327 -388.956509042 -388.956509042 Force two-norm initial, final = 0.488526 1.83822e-05 Force max component initial, final = 0.406081 1.07117e-05 Final line search alpha, max atom move = 1 1.07117e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28311 | 0.28311 | 0.28311 | 0.0 | 81.37 Neigh | 0.019912 | 0.019912 | 0.019912 | 0.0 | 5.72 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.35 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.12 Other | | 0.03279 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1149573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149573 -388.85892 -388.85892 100.09814 -81.87132 -45.531596 427.69734 -388.85892 0 1149600 -388.86324 -388.86324 -19.041654 -58.663606 6.7951432 -5.2564986 -388.86324 0 1149700 -388.86349 -388.86349 -0.95778104 0.45296109 -1.4206224 -1.9056818 -388.86349 0 1149800 -388.8635 -388.8635 -1.2968066 -2.4181377 0.0099997765 -1.482282 -388.8635 0 1149900 -388.8635 -388.8635 -0.27504343 0.022195369 0.32324881 -1.1705745 -388.8635 0 1150000 -388.8635 -388.8635 -0.10730054 -0.095979723 -0.1675763 -0.058345585 -388.8635 0 1150100 -388.8635 -388.8635 -0.0054534225 -0.0055407267 -0.0034369718 -0.0073825691 -388.8635 0 1150200 -388.8635 -388.8635 -0.00060956098 -0.00052017794 -0.0006467342 -0.00066177078 -388.8635 0 1150300 -388.8635 -388.8635 2.6233354e-08 2.4182347e-06 -3.4783021e-06 1.1387675e-06 -388.8635 0 1150400 -388.8635 -388.8635 1.4706349e-09 -1.2508558e-08 1.7851763e-08 -9.3129989e-10 -388.8635 0 1150500 -388.8635 -388.8635 3.283005e-09 1.753273e-09 -1.4340045e-09 9.5297465e-09 -388.8635 0 1150515 -388.8635 -388.8635 -5.503735e-09 -4.2389814e-10 -1.5262183e-08 -8.2512398e-10 -388.8635 0 Loop time of 0.727304 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 = -388.85891559 -388.863499517 -388.863499517 Force two-norm initial, final = 0.575966 2.08158e-11 Force max component initial, final = 0.515648 1.84066e-11 Final line search alpha, max atom move = 1 1.84066e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59831 | 0.59831 | 0.59831 | 0.0 | 82.26 Neigh | 0.033198 | 0.033198 | 0.033198 | 0.0 | 4.56 Comm | 0.024064 | 0.024064 | 0.024064 | 0.0 | 3.31 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.13 Other | | 0.07063 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1150515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150515 -388.89622 -388.89622 -116.69195 -40.90909 15.07832 -324.24507 -388.89622 0 1150600 -388.89745 -388.89745 -0.7738591 -15.824715 22.475368 -8.9722305 -388.89745 0 1150700 -388.89747 -388.89747 -0.26796556 -0.27412976 -0.68801193 0.15824501 -388.89747 0 1150800 -388.89747 -388.89747 -0.66833454 -1.2651606 -0.40462942 -0.33521364 -388.89747 0 1150900 -388.89747 -388.89747 -0.04344947 -0.07109079 -0.11735095 0.058093335 -388.89747 0 1151000 -388.89747 -388.89747 0.0020851495 0.0019721787 0.0030432008 0.0012400689 -388.89747 0 1151100 -388.89747 -388.89747 5.0674856e-05 5.2074215e-05 5.462155e-05 4.5328802e-05 -388.89747 0 1151139 -388.89747 -388.89747 -2.9175234e-06 4.6282544e-05 -5.1874418e-05 -3.1606968e-06 -388.89747 0 Loop time of 0.503412 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896223161 -388.89747106 -388.89747106 Force two-norm initial, final = 0.404167 8.55779e-08 Force max component initial, final = 0.391038 6.25382e-08 Final line search alpha, max atom move = 1 6.25382e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39762 | 0.39762 | 0.39762 | 0.0 | 78.98 Neigh | 0.040185 | 0.040185 | 0.040185 | 0.0 | 7.98 Comm | 0.017454 | 0.017454 | 0.017454 | 0.0 | 3.47 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.11 Other | | 0.04742 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1151139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151139 -388.80908 -388.80908 185.30819 46.221299 -6.9107371 516.61402 -388.80908 0 1151200 -388.81458 -388.81458 -2.900541 -6.2227832 -4.7792552 2.3004153 -388.81458 0 1151300 -388.81471 -388.81471 -0.1091456 -0.036646106 -0.25111324 -0.039677446 -388.81471 0 1151400 -388.81471 -388.81471 0.0024690461 0.0041111284 -0.0010021629 0.0042981728 -388.81471 0 1151500 -388.81471 -388.81471 -1.5036961e-05 -7.2245588e-05 -1.6689116e-05 4.3823819e-05 -388.81471 0 1151600 -388.81471 -388.81471 4.2863517e-08 9.2184385e-08 4.8852744e-08 -1.2446578e-08 -388.81471 0 1151700 -388.81471 -388.81471 -9.1172875e-08 -1.8902453e-07 -6.6541437e-08 -1.7952661e-08 -388.81471 0 1151800 -388.81471 -388.81471 5.7603326e-09 1.2633159e-08 9.8359371e-09 -5.1880982e-09 -388.81471 0 1151826 -388.81471 -388.81471 -5.0572994e-09 8.537359e-10 -5.3964777e-09 -1.0629157e-08 -388.81471 0 Loop time of 0.536265 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.809076411 -388.814708106 -388.814708106 Force two-norm initial, final = 0.669117 1.45541e-11 Force max component initial, final = 0.622876 1.28137e-11 Final line search alpha, max atom move = 1 1.28137e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 81.13 Neigh | 0.03057 | 0.03057 | 0.03057 | 0.0 | 5.70 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 3.39 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.05166 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151826 -388.7436 -388.7436 249.96251 208.78771 11.585131 529.5147 -388.7436 0 1151900 -388.74921 -388.74921 1.9068868 -0.36942046 -0.61810837 6.7081893 -388.74921 0 1152000 -388.74935 -388.74935 5.3600718 -0.92768824 7.2468125 9.761091 -388.74935 0 1152100 -388.74936 -388.74936 0.38377672 0.5675736 0.22676586 0.35699071 -388.74936 0 1152200 -388.74936 -388.74936 0.035398021 -0.13074023 0.022122056 0.21481224 -388.74936 0 1152300 -388.74936 -388.74936 0.0035703386 0.045882819 -0.09555247 0.060380667 -388.74936 0 1152400 -388.74936 -388.74936 0.0001005126 -0.0016730371 0.00081384145 0.0011607334 -388.74936 0 1152464 -388.74936 -388.74936 2.9823444e-05 4.2375024e-05 1.3446501e-05 3.3648807e-05 -388.74936 0 Loop time of 0.506698 on 1 procs for 638 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 = -388.743603794 -388.749358297 -388.749358297 Force two-norm initial, final = 0.720197 6.81622e-08 Force max component initial, final = 0.638749 5.11451e-08 Final line search alpha, max atom move = 1 5.11451e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.399 | 0.399 | 0.399 | 0.0 | 78.74 Neigh | 0.042445 | 0.042445 | 0.042445 | 0.0 | 8.38 Comm | 0.017458 | 0.017458 | 0.017458 | 0.0 | 3.45 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.12 Other | | 0.0471 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1152464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152464 -388.69664 -388.69664 235.44739 258.30312 -5.6502049 453.68925 -388.69664 0 1152500 -388.70091 -388.70091 248.7862 273.9395 237.91296 234.50615 -388.70091 0 1152600 -388.70136 -388.70136 8.0962751 12.679641 4.6470418 6.9621422 -388.70136 0 1152700 -388.70138 -388.70138 2.1571697 1.1417841 3.0802653 2.2494597 -388.70138 0 1152800 -388.7014 -388.7014 1.6379664 0.58650908 3.1375093 1.1898807 -388.7014 0 1152900 -388.7014 -388.7014 -0.28030765 0.28762108 -0.34147324 -0.78707079 -388.7014 0 1153000 -388.7014 -388.7014 -0.16714346 -0.073728395 -0.12531077 -0.30239122 -388.7014 0 1153100 -388.7014 -388.7014 -0.16497323 -0.22599429 -0.28843235 0.019506959 -388.7014 0 1153200 -388.7014 -388.7014 -0.0014844284 -0.044542132 0.019985143 0.020103704 -388.7014 0 1153300 -388.7014 -388.7014 -0.00022538661 -0.00073091389 0.00080850068 -0.00075374661 -388.7014 0 1153400 -388.7014 -388.7014 -1.6346155e-08 -8.100304e-07 -7.2393215e-07 1.4849241e-06 -388.7014 0 1153500 -388.7014 -388.7014 -3.4423597e-07 -3.1885446e-07 -2.9617188e-07 -4.1768158e-07 -388.7014 0 1153600 -388.7014 -388.7014 8.6358676e-09 -7.4809134e-09 -2.3801378e-08 5.7189894e-08 -388.7014 0 1153650 -388.7014 -388.7014 -2.2067802e-09 -2.2294297e-09 2.3441976e-09 -6.7351085e-09 -388.7014 0 Loop time of 0.89245 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.696638123 -388.701396904 -388.701396904 Force two-norm initial, final = 0.654077 9.14587e-12 Force max component initial, final = 0.547656 8.12955e-12 Final line search alpha, max atom move = 1 8.12955e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74149 | 0.74149 | 0.74149 | 0.0 | 83.08 Neigh | 0.032757 | 0.032757 | 0.032757 | 0.0 | 3.67 Comm | 0.029452 | 0.029452 | 0.029452 | 0.0 | 3.30 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.13 Other | | 0.08736 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 Neighbor list builds = 79 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 : 1153650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153650 -388.66386 -388.66386 186.54269 225.51937 -36.315662 370.42437 -388.66386 0 1153700 -388.66733 -388.66733 0.01814398 -24.540984 -81.621041 106.21646 -388.66733 0 1153800 -388.66769 -388.66769 0.45202954 0.047252547 -0.26264607 1.5714821 -388.66769 0 1153900 -388.66769 -388.66769 -1.1415672 -1.0827701 -1.0603862 -1.2815453 -388.66769 0 1154000 -388.66769 -388.66769 0.13394337 0.18581523 0.22216616 -0.0061512632 -388.66769 0 1154100 -388.66769 -388.66769 -0.0032027701 -0.0032248344 -0.0038922217 -0.0024912543 -388.66769 0 1154200 -388.66769 -388.66769 -2.2799074e-06 -2.6309814e-05 6.1530412e-05 -4.206032e-05 -388.66769 0 1154246 -388.66769 -388.66769 -2.298149e-05 -1.1843561e-05 -2.2984862e-05 -3.4116047e-05 -388.66769 0 Loop time of 0.473952 on 1 procs for 596 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 = -388.663857445 -388.66768786 -388.66768786 Force two-norm initial, final = 0.542901 1.07454e-07 Force max component initial, final = 0.447474 4.12077e-08 Final line search alpha, max atom move = 1 4.12077e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36888 | 0.36888 | 0.36888 | 0.0 | 77.83 Neigh | 0.044496 | 0.044496 | 0.044496 | 0.0 | 9.39 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 3.50 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.12 Other | | 0.04334 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1154246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154246 -388.64404 -388.64404 129.76635 189.68379 -54.569392 254.18464 -388.64404 0 1154300 -388.64657 -388.64657 38.317524 37.100065 43.069787 34.782721 -388.64657 0 1154400 -388.64672 -388.64672 0.77020782 -2.6342391 5.1788409 -0.23397833 -388.64672 0 1154500 -388.64673 -388.64673 -0.19478744 -0.051456425 -0.37624827 -0.15665763 -388.64673 0 1154600 -388.64673 -388.64673 0.052773629 0.047039175 0.081069941 0.03021177 -388.64673 0 1154651 -388.64673 -388.64673 0.12142224 0.12770225 0.12374801 0.11281646 -388.64673 0 Loop time of 0.371713 on 1 procs for 405 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644037581 -388.646728917 -388.646728917 Force two-norm initial, final = 0.401068 0.000255394 Force max component initial, final = 0.30728 0.000154454 Final line search alpha, max atom move = 1 0.000154454 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28379 | 0.28379 | 0.28379 | 0.0 | 76.35 Neigh | 0.039286 | 0.039286 | 0.039286 | 0.0 | 10.57 Comm | 0.013187 | 0.013187 | 0.013187 | 0.0 | 3.55 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.11 Other | | 0.03495 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1154651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154651 -388.63705 -388.63705 57.367607 131.08878 -47.064397 88.078439 -388.63705 0 1154700 -388.6376 -388.6376 -0.1514604 -2.5942376 -1.042505 3.1823614 -388.6376 0 1154800 -388.63765 -388.63765 0.23040141 0.36380734 0.10827959 0.21911729 -388.63765 0 1154900 -388.63765 -388.63765 0.064242012 0.069346193 0.079873303 0.043506541 -388.63765 0 1155000 -388.63765 -388.63765 0.026045955 0.0087444922 0.034854199 0.034539174 -388.63765 0 1155043 -388.63765 -388.63765 -1.1925985e-05 -1.5826878e-05 -8.6337511e-06 -1.1317328e-05 -388.63765 0 Loop time of 0.304858 on 1 procs for 392 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 = -388.63705029 -388.637646798 -388.637646798 Force two-norm initial, final = 0.205106 1.19604e-06 Force max component initial, final = 0.158581 2.49573e-07 Final line search alpha, max atom move = 1 2.49573e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24778 | 0.24778 | 0.24778 | 0.0 | 81.28 Neigh | 0.017342 | 0.017342 | 0.017342 | 0.0 | 5.69 Comm | 0.010241 | 0.010241 | 0.010241 | 0.0 | 3.36 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.12 Other | | 0.02904 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1155043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155043 -388.63939 -388.63939 -22.394525 18.757078 -28.497157 -57.443496 -388.63939 0 1155100 -388.63942 -388.63942 3.7329959 3.087341 1.3358707 6.775776 -388.63942 0 1155200 -388.63942 -388.63942 0.26025451 0.31800306 0.24739403 0.21536645 -388.63942 0 1155238 -388.63942 -388.63942 0.0024651595 0.0017561859 -0.009482407 0.015121699 -388.63942 0 Loop time of 0.151118 on 1 procs for 195 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 = -388.639389122 -388.639422692 -388.639422692 Force two-norm initial, final = 0.0810759 2.56843e-05 Force max component initial, final = 0.069513 1.82996e-05 Final line search alpha, max atom move = 1 1.82996e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1243 | 0.1243 | 0.1243 | 0.0 | 82.26 Neigh | 0.0072353 | 0.0072353 | 0.0072353 | 0.0 | 4.79 Comm | 0.0052121 | 0.0052121 | 0.0052121 | 0.0 | 3.45 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.12 Other | | 0.01415 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1155238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155238 -388.65155 -388.65155 -90.438511 -98.83559 -7.1066126 -165.37333 -388.65155 0 1155300 -388.65229 -388.65229 5.1564188 -7.5930085 23.511593 -0.44932848 -388.65229 0 1155400 -388.65233 -388.65233 -1.7780662 -1.261644 -1.287243 -2.7853115 -388.65233 0 1155500 -388.65233 -388.65233 -0.51345822 -0.43178744 -1.1392916 0.030704332 -388.65233 0 1155600 -388.65233 -388.65233 0.014684338 -0.0004384057 -0.023619384 0.068110803 -388.65233 0 1155700 -388.65233 -388.65233 0.011644984 0.011014405 0.012135784 0.011784764 -388.65233 0 1155800 -388.65233 -388.65233 -1.1747713e-06 3.0962162e-06 -1.249113e-05 5.8706003e-06 -388.65233 0 1155900 -388.65233 -388.65233 -7.9201785e-07 1.7032806e-08 -9.1274894e-07 -1.4803374e-06 -388.65233 0 1156000 -388.65233 -388.65233 -1.1453994e-09 9.2799719e-10 -3.1815103e-09 -1.182685e-09 -388.65233 0 1156049 -388.65233 -388.65233 -3.8274373e-09 -4.1422024e-09 -3.3594319e-09 -3.9806774e-09 -388.65233 0 Loop time of 0.637981 on 1 procs for 811 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 = -388.651548107 -388.652331226 -388.652331226 Force two-norm initial, final = 0.237994 8.50048e-12 Force max component initial, final = 0.200104 5.01069e-12 Final line search alpha, max atom move = 1 5.01069e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51878 | 0.51878 | 0.51878 | 0.0 | 81.32 Neigh | 0.035593 | 0.035593 | 0.035593 | 0.0 | 5.58 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 3.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.12 Other | | 0.06049 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 89 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 : 1156049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156049 -388.67368 -388.67368 -130.90474 -173.38032 13.8092 -233.14311 -388.67368 0 1156100 -388.67546 -388.67546 5.4367005 7.7535415 9.9077227 -1.3511626 -388.67546 0 1156200 -388.67556 -388.67556 1.5957199 0.73590512 0.51527404 3.5359804 -388.67556 0 1156300 -388.67557 -388.67557 4.4759303 5.7552052 3.9392833 3.7333024 -388.67557 0 1156400 -388.67557 -388.67557 0.89344352 0.56392301 0.94136625 1.1750413 -388.67557 0 1156500 -388.67558 -388.67558 0.012609952 0.053306917 0.011967942 -0.027445002 -388.67558 0 1156600 -388.67558 -388.67558 0.097511525 0.10115438 0.066690569 0.12468963 -388.67558 0 1156700 -388.67558 -388.67558 0.017976757 0.015743405 0.01837935 0.019807515 -388.67558 0 1156800 -388.67558 -388.67558 -4.3369706e-06 -2.9933986e-05 -5.454083e-05 7.1463904e-05 -388.67558 0 1156900 -388.67558 -388.67558 -1.4409271e-08 -3.0296678e-07 2.1400572e-08 2.3833839e-07 -388.67558 0 1156919 -388.67558 -388.67558 -3.1573288e-08 -8.7675386e-09 4.4185834e-10 -8.6394184e-08 -388.67558 0 Loop time of 0.67486 on 1 procs for 870 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 = -388.673684469 -388.675584275 -388.675584275 Force two-norm initial, final = 0.362925 1.07727e-10 Force max component initial, final = 0.282007 1.04504e-10 Final line search alpha, max atom move = 1 1.04504e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55957 | 0.55957 | 0.55957 | 0.0 | 82.92 Neigh | 0.025715 | 0.025715 | 0.025715 | 0.0 | 3.81 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 3.41 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.0656 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 1156919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156919 -388.70446 -388.70446 -140.54419 -186.19167 21.16193 -256.60282 -388.70446 0 1157000 -388.70671 -388.70671 34.542398 34.068294 35.763303 33.795598 -388.70671 0 1157100 -388.70677 -388.70677 1.4880598 -0.63214479 -2.795774 7.892098 -388.70677 0 1157200 -388.70679 -388.70679 -1.905105 -2.4225078 -2.5535476 -0.73925964 -388.70679 0 1157300 -388.70679 -388.70679 -0.28079576 -0.29602608 -0.383156 -0.1632052 -388.70679 0 1157400 -388.70679 -388.70679 -0.03971708 -0.046548583 -0.033884705 -0.03871795 -388.70679 0 1157500 -388.70679 -388.70679 7.7272179e-07 -3.4451879e-05 1.7381589e-05 1.9388455e-05 -388.70679 0 1157600 -388.70679 -388.70679 -3.4220739e-07 -2.5019188e-07 -4.6277347e-07 -3.1365682e-07 -388.70679 0 1157700 -388.70679 -388.70679 1.5141561e-08 1.4312755e-08 1.6351019e-08 1.4760909e-08 -388.70679 0 1157747 -388.70679 -388.70679 3.7404549e-09 -7.8051102e-10 1.2362094e-09 1.0765666e-08 -388.70679 0 Loop time of 0.721729 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704464424 -388.706786296 -388.706786296 Force two-norm initial, final = 0.399885 1.32356e-11 Force max component initial, final = 0.310241 1.30161e-11 Final line search alpha, max atom move = 1 1.30161e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52907 | 0.52907 | 0.52907 | 0.0 | 73.31 Neigh | 0.10184 | 0.10184 | 0.10184 | 0.0 | 14.11 Comm | 0.027164 | 0.027164 | 0.027164 | 0.0 | 3.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.06272 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 246 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157747 -388.74314 -388.74314 -190.19398 -215.17064 0.32443964 -355.73573 -388.74314 0 1157800 -388.74642 -388.74642 0.98024605 -1.9913747 -16.295066 21.227179 -388.74642 0 1157900 -388.7466 -388.7466 -11.796436 -1.5276248 -10.425322 -23.436361 -388.7466 0 1158000 -388.74661 -388.74661 1.936369 2.5500913 5.0952265 -1.8362108 -388.74661 0 1158100 -388.74661 -388.74661 0.81181189 2.6474718 -0.39249122 0.18045513 -388.74661 0 1158200 -388.74662 -388.74662 -0.0023430105 0.0068169526 -0.094304305 0.080458321 -388.74662 0 1158245 -388.74662 -388.74662 0.0013266114 -0.014867718 0.00092471266 0.01792284 -388.74662 0 Loop time of 0.457184 on 1 procs for 498 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 = -388.743141378 -388.746615516 -388.746615516 Force two-norm initial, final = 0.520978 2.83031e-05 Force max component initial, final = 0.429903 2.16595e-05 Final line search alpha, max atom move = 1 2.16595e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31787 | 0.31787 | 0.31787 | 0.0 | 69.53 Neigh | 0.083308 | 0.083308 | 0.083308 | 0.0 | 18.22 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 3.94 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.11 Other | | 0.03742 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 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 : 1158245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158245 -388.79574 -388.79574 -261.77476 -233.99737 -30.336176 -520.99074 -388.79574 0 1158300 -388.80134 -388.80134 -25.412188 -9.3149598 10.429114 -77.350717 -388.80134 0 1158400 -388.80154 -388.80154 -0.48312649 -1.4985916 -3.229727 3.2789392 -388.80154 0 1158500 -388.80155 -388.80155 -0.015631348 0.86712034 1.208628 -2.1226423 -388.80155 0 1158600 -388.80155 -388.80155 0.058009057 -0.023993631 -0.018795477 0.21681628 -388.80155 0 1158700 -388.80155 -388.80155 -0.14099834 -0.30175338 -0.17045771 0.049216067 -388.80155 0 1158800 -388.80155 -388.80155 0.177766 0.17354734 0.2304342 0.12931647 -388.80155 0 1158900 -388.80155 -388.80155 -0.012772112 -0.025400807 0.024274014 -0.037189545 -388.80155 0 1159000 -388.80155 -388.80155 1.6100477e-05 -0.002591546 0.0046671598 -0.0020273124 -388.80155 0 1159100 -388.80155 -388.80155 0.0018699462 0.0018808235 0.0011510047 0.0025780104 -388.80155 0 1159200 -388.80155 -388.80155 -2.8179545e-06 -5.0310367e-06 -1.5125042e-06 -1.9103226e-06 -388.80155 0 1159300 -388.80155 -388.80155 6.0506059e-10 4.0428577e-08 -2.8752431e-08 -9.8609641e-09 -388.80155 0 1159400 -388.80155 -388.80155 4.9122776e-09 6.3815015e-09 4.1818008e-09 4.1735306e-09 -388.80155 0 1159413 -388.80155 -388.80155 6.1525245e-10 2.0569141e-10 4.2476267e-09 -2.6075608e-09 -388.80155 0 Loop time of 0.96351 on 1 procs for 1168 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795741501 -388.801550263 -388.801550263 Force two-norm initial, final = 0.712634 6.24433e-12 Force max component initial, final = 0.62926 5.12565e-12 Final line search alpha, max atom move = 1 5.12565e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77193 | 0.77193 | 0.77193 | 0.0 | 80.12 Neigh | 0.063878 | 0.063878 | 0.063878 | 0.0 | 6.63 Comm | 0.034081 | 0.034081 | 0.034081 | 0.0 | 3.54 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.12 Other | | 0.09224 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 154 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 : 1159413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159413 -388.86987 -388.86987 -291.19802 -159.24964 -44.420955 -669.92345 -388.86987 0 1159500 -388.8775 -388.8775 -23.036823 -22.021136 -29.048382 -18.040951 -388.8775 0 1159600 -388.87774 -388.87774 -0.43161054 0.21735096 -0.90153779 -0.61064479 -388.87774 0 1159700 -388.87774 -388.87774 0.074126617 -0.1132578 0.33168751 0.0039501409 -388.87774 0 1159800 -388.87774 -388.87774 0.0041709167 0.0042262938 0.0040377218 0.0042487346 -388.87774 0 1159900 -388.87774 -388.87774 2.664938e-05 2.2730608e-05 3.0861362e-05 2.635617e-05 -388.87774 0 1160000 -388.87774 -388.87774 -9.2535061e-10 -3.3953645e-10 -2.7311849e-09 2.9466953e-10 -388.87774 0 1160100 -388.87774 -388.87774 3.5050781e-09 3.6277186e-09 5.5173167e-09 1.3701991e-09 -388.87774 0 1160141 -388.87774 -388.87774 -1.1515865e-09 -1.161605e-09 -2.7576612e-10 -2.0173883e-09 -388.87774 0 Loop time of 0.65094 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.869869245 -388.877741609 -388.877741609 Force two-norm initial, final = 0.860248 3.21591e-12 Force max component initial, final = 0.808554 2.43526e-12 Final line search alpha, max atom move = 1 2.43526e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4921 | 0.4921 | 0.4921 | 0.0 | 75.60 Neigh | 0.074359 | 0.074359 | 0.074359 | 0.0 | 11.42 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 3.69 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.11 Other | | 0.05958 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160141 -388.96494 -388.96494 -244.68986 -32.577911 -12.319504 -689.17217 -388.96494 0 1160200 -388.97193 -388.97193 -2.6845688 -8.9762816 -4.7637236 5.6862988 -388.97193 0 1160300 -388.97215 -388.97215 0.078186677 -0.41578099 0.44731185 0.20302918 -388.97215 0 1160400 -388.97215 -388.97215 -0.12164137 0.0094642563 -0.13145498 -0.24293337 -388.97215 0 1160500 -388.97215 -388.97215 -0.00040447479 -0.0061945534 -0.00097803681 0.0059591659 -388.97215 0 1160600 -388.97215 -388.97215 -0.00036889141 -0.00019539483 -0.0003600117 -0.00055126769 -388.97215 0 1160700 -388.97215 -388.97215 -6.5653614e-06 -6.0107175e-06 -6.8674817e-06 -6.8178852e-06 -388.97215 0 1160800 -388.97215 -388.97215 1.9901077e-08 9.6894273e-09 2.7276599e-08 2.2737206e-08 -388.97215 0 1160834 -388.97215 -388.97215 9.8119529e-09 -1.7238694e-08 1.7343133e-08 2.933142e-08 -388.97215 0 Loop time of 0.556839 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964944131 -388.972153751 -388.972153751 Force two-norm initial, final = 0.86425 4.68606e-11 Force max component initial, final = 0.831181 3.53867e-11 Final line search alpha, max atom move = 1 3.53867e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42975 | 0.42975 | 0.42975 | 0.0 | 77.18 Neigh | 0.056315 | 0.056315 | 0.056315 | 0.0 | 10.11 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 3.63 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.11 Other | | 0.04984 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1160834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160834 -389.06927 -389.06927 -197.58053 36.265311 14.480472 -643.48737 -389.06927 0 1160900 -389.07525 -389.07525 -27.105239 -26.393908 -30.857165 -24.064644 -389.07525 0 1161000 -389.07538 -389.07538 -7.3020023 -6.2102628 -2.2351432 -13.460601 -389.07538 0 1161100 -389.07539 -389.07539 1.9922214 1.3309385 1.4136253 3.2321004 -389.07539 0 1161200 -389.07539 -389.07539 -2.472487 -3.2744726 -1.5769742 -2.5660142 -389.07539 0 1161300 -389.07539 -389.07539 -0.016060844 -0.03600617 -0.016832138 0.004655777 -389.07539 0 1161400 -389.07539 -389.07539 -0.031205535 -0.2434357 -0.0051570895 0.15497618 -389.07539 0 1161500 -389.07539 -389.07539 -0.081659904 -0.08765831 -0.085694156 -0.071627247 -389.07539 0 1161600 -389.07539 -389.07539 -0.0005717142 -0.00081101451 -0.00030669099 -0.00059743711 -389.07539 0 1161667 -389.07539 -389.07539 -0.00017505184 -0.00016618256 -0.00017993254 -0.00017904041 -389.07539 0 Loop time of 0.754025 on 1 procs for 833 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 = -389.06927079 -389.07539115 -389.07539115 Force two-norm initial, final = 0.812154 3.66684e-07 Force max component initial, final = 0.77569 2.16801e-07 Final line search alpha, max atom move = 1 2.16801e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55619 | 0.55619 | 0.55619 | 0.0 | 73.76 Neigh | 0.10262 | 0.10262 | 0.10262 | 0.0 | 13.61 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 3.65 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.06678 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 242 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 : 1161667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161667 -389.17282 -389.17282 -170.7095 47.950679 11.283587 -571.36278 -389.17282 0 1161700 -389.17736 -389.17736 45.221513 -0.81357399 66.066776 70.411336 -389.17736 0 1161800 -389.17762 -389.17762 -2.0708243 -1.4485483 -2.2253057 -2.538619 -389.17762 0 1161900 -389.17762 -389.17762 -1.0544193 -1.847689 -1.567861 0.25229198 -389.17762 0 1162000 -389.17762 -389.17762 -0.072508467 0.098947913 0.11564227 -0.43211558 -389.17762 0 1162100 -389.17762 -389.17762 -0.0064472222 0.060960628 -0.083713531 0.0034112358 -389.17762 0 1162175 -389.17762 -389.17762 0.00023344708 -0.0036876225 -0.0050398519 0.0094278156 -389.17762 0 Loop time of 0.435746 on 1 procs for 508 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 = -389.172823664 -389.177623317 -389.177623317 Force two-norm initial, final = 0.725012 1.42492e-05 Force max component initial, final = 0.688514 1.13651e-05 Final line search alpha, max atom move = 1 1.13651e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3414 | 0.3414 | 0.3414 | 0.0 | 78.35 Neigh | 0.037555 | 0.037555 | 0.037555 | 0.0 | 8.62 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 3.40 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.11 Other | | 0.04139 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1162175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162175 -389.26695 -389.26695 -192.37881 0.60718287 -24.079894 -553.66372 -389.26695 0 1162200 -389.27094 -389.27094 -44.849972 -16.775121 25.384939 -143.15973 -389.27094 0 1162300 -389.27132 -389.27132 1.2138398 -0.72896399 0.53701526 3.833468 -389.27132 0 1162400 -389.27132 -389.27132 1.3151817 2.3476849 1.7287646 -0.13090438 -389.27132 0 1162500 -389.27132 -389.27132 0.67922627 1.1727727 0.45086416 0.4140419 -389.27132 0 1162600 -389.27132 -389.27132 -0.084077302 -0.0085497759 -0.19128456 -0.052397573 -389.27132 0 1162700 -389.27132 -389.27132 -0.0080771738 -0.0050644888 -0.011362503 -0.0078045298 -389.27132 0 1162711 -389.27132 -389.27132 0.012709698 0.013616366 0.011357813 0.013154914 -389.27132 0 Loop time of 0.418455 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 = -389.266954067 -389.271323342 -389.271323342 Force two-norm initial, final = 0.698669 2.69116e-05 Force max component initial, final = 0.667018 1.63953e-05 Final line search alpha, max atom move = 1 1.63953e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3339 | 0.3339 | 0.3339 | 0.0 | 79.79 Neigh | 0.031777 | 0.031777 | 0.031777 | 0.0 | 7.59 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 3.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.11 Other | | 0.03822 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1162711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162711 -389.348 -389.348 -226.83464 -77.733137 -56.563462 -546.20731 -389.348 0 1162800 -389.352 -389.352 0.75910677 -2.2585459 5.0271582 -0.49129197 -389.352 0 1162900 -389.35202 -389.35202 -0.77223959 -1.2577079 -0.11229778 -0.9467131 -389.35202 0 1163000 -389.35202 -389.35202 0.0028769685 0.0026404231 0.0062865384 -0.000296056 -389.35202 0 1163100 -389.35202 -389.35202 6.2668655e-06 2.9933948e-06 1.0028588e-05 5.7786139e-06 -389.35202 0 1163200 -389.35202 -389.35202 -1.9221076e-09 6.3293336e-08 -6.8506775e-08 -5.5288336e-10 -389.35202 0 1163277 -389.35202 -389.35202 3.5793759e-09 4.9099101e-09 3.5374271e-09 2.2907906e-09 -389.35202 0 Loop time of 0.457686 on 1 procs for 566 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 = -389.347998053 -389.352022939 -389.352022939 Force two-norm initial, final = 0.694126 1.83059e-11 Force max component initial, final = 0.657854 5.91039e-12 Final line search alpha, max atom move = 1 5.91039e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36519 | 0.36519 | 0.36519 | 0.0 | 79.79 Neigh | 0.033891 | 0.033891 | 0.033891 | 0.0 | 7.40 Comm | 0.015447 | 0.015447 | 0.015447 | 0.0 | 3.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.04256 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1163277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163277 -389.41252 -389.41252 -229.49606 -129.19577 -69.656435 -489.63597 -389.41252 0 1163300 -389.41511 -389.41511 -48.718809 -108.1063 -169.58329 131.53316 -389.41511 0 1163400 -389.41561 -389.41561 4.7199447 7.4216866 -0.024243612 6.7623912 -389.41561 0 1163500 -389.41562 -389.41562 0.68362564 0.57726643 0.42809455 1.045516 -389.41562 0 1163600 -389.41562 -389.41562 1.3009017 0.78602084 0.97681825 2.1398661 -389.41562 0 1163700 -389.41562 -389.41562 -0.015146241 -0.030743585 -0.018091751 0.0033966134 -389.41562 0 1163800 -389.41562 -389.41562 -0.00092408328 -0.00079833808 -0.00086300974 -0.001110902 -389.41562 0 1163900 -389.41562 -389.41562 -0.00020022921 0.00022620907 -0.00019840268 -0.00062849402 -389.41562 0 1164000 -389.41562 -389.41562 3.7233146e-07 3.4131518e-06 2.0612686e-06 -4.3574259e-06 -389.41562 0 1164075 -389.41562 -389.41562 -8.5600291e-10 -4.0455493e-10 -8.2335239e-09 6.07007e-09 -389.41562 0 Loop time of 0.640301 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 = -389.412519524 -389.415617435 -389.415617435 Force two-norm initial, final = 0.63548 1.58072e-11 Force max component initial, final = 0.589526 9.90903e-12 Final line search alpha, max atom move = 1 9.90903e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51702 | 0.51702 | 0.51702 | 0.0 | 80.75 Neigh | 0.04049 | 0.04049 | 0.04049 | 0.0 | 6.32 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 3.35 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.11 Other | | 0.0605 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164075 -389.45605 -389.45605 -189.52376 -163.02221 -65.848522 -339.70055 -389.45605 0 1164100 -389.45747 -389.45747 -53.045828 -16.5406 -72.61065 -69.986234 -389.45747 0 1164200 -389.4576 -389.4576 -0.83133121 -0.20497485 -2.8279362 0.53891747 -389.4576 0 1164300 -389.4576 -389.4576 -0.22599178 -1.0201901 -0.5048402 0.84705498 -389.4576 0 1164400 -389.4576 -389.4576 -0.67249121 -0.61285955 -1.3476256 -0.056988499 -389.4576 0 1164500 -389.4576 -389.4576 -0.095449878 -0.083387639 -0.1052939 -0.097668099 -389.4576 0 1164600 -389.4576 -389.4576 -0.00036123612 -0.00034081671 -0.00047745163 -0.00026544002 -389.4576 0 1164700 -389.4576 -389.4576 -2.0830137e-08 8.4467158e-07 -1.7557118e-07 -7.3159081e-07 -389.4576 0 1164800 -389.4576 -389.4576 9.7060167e-09 1.2252125e-08 4.7635045e-09 1.210242e-08 -389.4576 0 1164892 -389.4576 -389.4576 -2.2901336e-09 -6.4270079e-10 -7.6199526e-09 1.3922526e-09 -389.4576 0 Loop time of 0.650203 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 = -389.456046401 -389.457603772 -389.457603772 Force two-norm initial, final = 0.473621 9.82609e-12 Force max component initial, final = 0.408867 9.16825e-12 Final line search alpha, max atom move = 1 9.16825e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54242 | 0.54242 | 0.54242 | 0.0 | 83.42 Neigh | 0.021569 | 0.021569 | 0.021569 | 0.0 | 3.32 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 3.24 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.12 Other | | 0.06425 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164892 -389.47498 -389.47498 -96.690095 -157.84061 -33.731642 -98.498034 -389.47498 0 1164900 -389.47509 -389.47509 -67.611957 -50.23131 -71.025988 -81.578575 -389.47509 0 1165000 -389.47512 -389.47512 -4.082878 -4.5523781 -4.337921 -3.358335 -389.47512 0 1165100 -389.47512 -389.47512 1.3330779 1.4351553 1.1711451 1.3929334 -389.47512 0 1165200 -389.47512 -389.47512 -0.11164917 -0.33987364 -0.33944493 0.34437107 -389.47512 0 1165300 -389.47512 -389.47512 0.0043777 0.1716535 -0.039141402 -0.119379 -389.47512 0 1165400 -389.47512 -389.47512 -0.0003433616 -0.0014963109 0.0012464066 -0.00078018046 -389.47512 0 1165500 -389.47512 -389.47512 3.9968869e-09 -1.8440469e-07 -1.4575141e-07 3.4214676e-07 -389.47512 0 1165600 -389.47512 -389.47512 -1.1780953e-07 -1.5324658e-07 -1.2324446e-07 -7.6937538e-08 -389.47512 0 1165700 -389.47512 -389.47512 -2.2713356e-09 -1.4115233e-09 -2.3477921e-09 -3.0546914e-09 -389.47512 0 1165702 -389.47512 -389.47512 -1.9660457e-09 -6.6911336e-09 -1.7150357e-09 2.5080321e-09 -389.47512 0 Loop time of 0.615792 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474978323 -389.475123654 -389.475123654 Force two-norm initial, final = 0.230233 9.32991e-12 Force max component initial, final = 0.189928 8.05143e-12 Final line search alpha, max atom move = 1 8.05143e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52031 | 0.52031 | 0.52031 | 0.0 | 84.49 Neigh | 0.014037 | 0.014037 | 0.014037 | 0.0 | 2.28 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 3.21 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.12 Other | | 0.06079 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1165702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165702 -389.46862 -389.46862 32.267788 -92.731391 31.198918 158.33584 -389.46862 0 1165800 -389.46892 -389.46892 -1.936825 -1.3123271 -1.8913423 -2.6068054 -389.46892 0 1165900 -389.46892 -389.46892 -0.66662391 -1.2502469 0.094391833 -0.84401662 -389.46892 0 1166000 -389.46892 -389.46892 -0.48587282 -0.37291763 -0.50320076 -0.58150007 -389.46892 0 1166100 -389.46892 -389.46892 0.017461669 0.007975719 0.042721412 0.0016878774 -389.46892 0 1166200 -389.46892 -389.46892 0.061737866 0.066603125 0.058800072 0.059810403 -389.46892 0 1166282 -389.46892 -389.46892 -0.00072480369 -0.0021340103 -0.00077582247 0.00073542165 -389.46892 0 Loop time of 0.468006 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468622654 -389.468921623 -389.468921623 Force two-norm initial, final = 0.229786 7.27807e-06 Force max component initial, final = 0.190499 2.56809e-06 Final line search alpha, max atom move = 1 2.56809e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39101 | 0.39101 | 0.39101 | 0.0 | 83.55 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 3.08 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 3.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04659 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166282 -389.44186 -389.44186 106.66258 -30.679593 65.284693 285.38264 -389.44186 0 1166300 -389.44274 -389.44274 -3.4954463 1.5718363 -5.5886235 -6.4695515 -389.44274 0 1166400 -389.44284 -389.44284 1.3870975 0.66962982 1.7679576 1.7237052 -389.44284 0 1166500 -389.44284 -389.44284 0.083320809 -0.35271688 0.52844737 0.074231941 -389.44284 0 1166600 -389.44284 -389.44284 -0.052840292 0.47991299 -0.41240824 -0.22602563 -389.44284 0 1166700 -389.44284 -389.44284 0.039839057 -0.00030217064 0.08274746 0.037071881 -389.44284 0 1166800 -389.44284 -389.44284 7.6364536e-05 7.487551e-05 7.6161932e-05 7.8056166e-05 -389.44284 0 1166900 -389.44284 -389.44284 2.1264938e-08 1.0054102e-07 8.7560203e-09 -4.5502225e-08 -389.44284 0 1166914 -389.44284 -389.44284 1.1503206e-07 1.082725e-07 1.1386604e-07 1.2295766e-07 -389.44284 0 Loop time of 0.501726 on 1 procs for 632 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 = -389.441864277 -389.442838438 -389.442838438 Force two-norm initial, final = 0.368695 2.46449e-10 Force max component initial, final = 0.343368 1.47918e-10 Final line search alpha, max atom move = 1 1.47918e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4178 | 0.4178 | 0.4178 | 0.0 | 83.27 Neigh | 0.015067 | 0.015067 | 0.015067 | 0.0 | 3.00 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 3.33 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.13 Other | | 0.05136 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1166914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166914 -389.39998 -389.39998 137.74646 9.669389 76.295225 327.27476 -389.39998 0 1167000 -389.40143 -389.40143 -0.90048214 -0.57948046 -3.3540853 1.2321193 -389.40143 0 1167100 -389.40143 -389.40143 -0.13277536 -0.10444851 -0.25482023 -0.039057326 -389.40143 0 1167200 -389.40143 -389.40143 0.024393349 0.02091545 0.037779726 0.01448487 -389.40143 0 1167300 -389.40143 -389.40143 -0.023675898 -0.026044384 -0.01798526 -0.02699805 -389.40143 0 1167400 -389.40143 -389.40143 3.6956014e-06 6.0416025e-06 9.4292478e-06 -4.384046e-06 -389.40143 0 1167500 -389.40143 -389.40143 -2.4970268e-07 -2.1298137e-07 -6.9710114e-07 1.6097447e-07 -389.40143 0 1167600 -389.40143 -389.40143 9.6149674e-09 1.1027014e-08 1.0545506e-08 7.2723828e-09 -389.40143 0 1167700 -389.40143 -389.40143 1.4330686e-09 -2.3864952e-09 3.0560524e-09 3.6296486e-09 -389.40143 0 1167708 -389.40143 -389.40143 2.0471915e-09 2.7979472e-09 1.4412761e-09 1.9023513e-09 -389.40143 0 Loop time of 0.629065 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399982227 -389.4014332 -389.4014332 Force two-norm initial, final = 0.426305 5.22353e-12 Force max component initial, final = 0.39382 3.36774e-12 Final line search alpha, max atom move = 1 3.36774e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53123 | 0.53123 | 0.53123 | 0.0 | 84.45 Neigh | 0.013549 | 0.013549 | 0.013549 | 0.0 | 2.15 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 3.20 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.13 Other | | 0.06317 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167708 -389.34763 -389.34763 118.78792 -16.770699 66.183273 306.9512 -389.34763 0 1167800 -389.34916 -389.34916 -3.3061811 -4.4814614 -2.5371313 -2.8999506 -389.34916 0 1167900 -389.34917 -389.34917 -0.66732239 -0.26275187 -0.55794496 -1.1812704 -389.34917 0 1168000 -389.34917 -389.34917 0.045135329 0.12667321 -0.09032966 0.099062437 -389.34917 0 1168100 -389.34917 -389.34917 0.0040921454 0.00055941606 0.0074821288 0.0042348914 -389.34917 0 1168200 -389.34917 -389.34917 2.2686947e-05 2.2771483e-05 2.3845026e-05 2.1444331e-05 -389.34917 0 1168225 -389.34917 -389.34917 -3.8765815e-08 6.2844086e-07 -1.0943046e-06 3.495663e-07 -389.34917 0 Loop time of 0.421331 on 1 procs for 517 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 = -389.347627312 -389.349167289 -389.349167289 Force two-norm initial, final = 0.405035 2.7342e-09 Force max component initial, final = 0.369419 1.31719e-09 Final line search alpha, max atom move = 1 1.31719e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34645 | 0.34645 | 0.34645 | 0.0 | 82.23 Neigh | 0.018933 | 0.018933 | 0.018933 | 0.0 | 4.49 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 3.31 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.12 Other | | 0.04141 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1168225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168225 -389.2902 -389.2902 102.17937 -27.938497 45.192697 289.2839 -389.2902 0 1168300 -389.29162 -389.29162 8.0817641 4.5376692 5.0867639 14.620859 -389.29162 0 1168400 -389.29162 -389.29162 0.68903914 1.953736 -1.9243868 2.0377682 -389.29162 0 1168500 -389.29162 -389.29162 0.95594528 1.9458158 0.53132113 0.39069892 -389.29162 0 1168600 -389.29162 -389.29162 0.013065104 0.0060559535 0.061856808 -0.02871745 -389.29162 0 1168700 -389.29162 -389.29162 0.033581087 0.020111166 0.075260496 0.0053715982 -389.29162 0 1168797 -389.29162 -389.29162 -3.5881606e-05 -0.00014963343 3.6461334e-06 3.834248e-05 -389.29162 0 Loop time of 0.445369 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 = -389.290196621 -389.291624995 -389.291624995 Force two-norm initial, final = 0.380265 2.47642e-07 Force max component initial, final = 0.348201 1.80144e-07 Final line search alpha, max atom move = 1 1.80144e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36735 | 0.36735 | 0.36735 | 0.0 | 82.48 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 4.52 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 3.26 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.04275 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1168797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168797 -389.23449 -389.23449 144.91081 70.096725 22.796009 341.8397 -389.23449 0 1168800 -389.23482 -389.23482 406.59002 329.44884 369.44763 520.87359 -389.23482 0 1168900 -389.23601 -389.23601 14.265145 13.815146 17.644668 11.335623 -389.23601 0 1169000 -389.23602 -389.23602 -0.62892041 -0.57343381 -0.2846716 -1.0286558 -389.23602 0 1169100 -389.23602 -389.23602 -0.10752415 -0.63312058 -0.13836096 0.44890909 -389.23602 0 1169200 -389.23602 -389.23602 0.0046845418 0.13721524 -0.094743613 -0.028418 -389.23602 0 1169300 -389.23602 -389.23602 0.0025462022 0.0027183705 0.0022980769 0.0026221592 -389.23602 0 1169400 -389.23602 -389.23602 6.240903e-06 2.1649371e-05 8.5297067e-06 -1.1456369e-05 -389.23602 0 1169500 -389.23602 -389.23602 -1.3111183e-08 -1.9367428e-08 -1.586421e-08 -4.1019108e-09 -389.23602 0 1169591 -389.23602 -389.23602 1.4068788e-09 3.7589699e-09 -1.3557522e-09 1.8174188e-09 -389.23602 0 Loop time of 0.640482 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 = -389.234488939 -389.23602387 -389.23602387 Force two-norm initial, final = 0.441925 5.88591e-12 Force max component initial, final = 0.411509 4.52565e-12 Final line search alpha, max atom move = 1 4.52565e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51632 | 0.51632 | 0.51632 | 0.0 | 80.61 Neigh | 0.040169 | 0.040169 | 0.040169 | 0.0 | 6.27 Comm | 0.021319 | 0.021319 | 0.021319 | 0.0 | 3.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.11 Other | | 0.0618 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1169591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169591 -389.18664 -389.18664 166.5216 127.69334 12.229687 359.64176 -389.18664 0 1169600 -389.18759 -389.18759 -18.546807 -33.78886 45.01061 -66.862169 -389.18759 0 1169700 -389.18787 -389.18787 1.2064734 0.80890519 0.81835515 1.9921599 -389.18787 0 1169800 -389.18788 -389.18788 5.6063776 2.3294451 6.6966963 7.7929913 -389.18788 0 1169900 -389.18788 -389.18788 -0.45987393 -0.57531028 -0.44423671 -0.36007481 -389.18788 0 1170000 -389.18788 -389.18788 2.3222162e-06 0.00022244741 3.2783103e-05 -0.00024826386 -389.18788 0 1170100 -389.18788 -389.18788 1.7539612e-08 -1.1018152e-07 3.15582e-07 -1.5278165e-07 -389.18788 0 1170190 -389.18788 -389.18788 1.781976e-09 9.7444735e-09 6.4271459e-09 -1.0825691e-08 -389.18788 0 Loop time of 0.490344 on 1 procs for 599 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 = -389.186639098 -389.187880767 -389.187880767 Force two-norm initial, final = 0.472144 2.99009e-11 Force max component initial, final = 0.433018 1.30333e-11 Final line search alpha, max atom move = 1 1.30333e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3959 | 0.3959 | 0.3959 | 0.0 | 80.74 Neigh | 0.03032 | 0.03032 | 0.03032 | 0.0 | 6.18 Comm | 0.016385 | 0.016385 | 0.016385 | 0.0 | 3.34 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.04703 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170190 -389.14947 -389.14947 160.0853 129.8618 11.992979 338.40113 -389.14947 0 1170200 -389.15005 -389.15005 -3.1721327 -0.19899742 -4.1780363 -5.1393645 -389.15005 0 1170300 -389.15028 -389.15028 -0.26031107 -0.75941132 1.1084969 -1.1300188 -389.15028 0 1170400 -389.15028 -389.15028 0.10789203 -1.4592205 1.906248 -0.12335133 -389.15028 0 1170500 -389.15028 -389.15028 -0.86190769 -0.67437514 -1.970507 0.059159031 -389.15028 0 1170600 -389.15028 -389.15028 0.14630511 -0.33340503 0.49889675 0.27342362 -389.15028 0 1170700 -389.15028 -389.15028 0.008029637 0.0089081179 0.0087905484 0.0063902447 -389.15028 0 1170800 -389.15028 -389.15028 0.011264411 0.0096043141 0.0079136036 0.016275315 -389.15028 0 1170900 -389.15028 -389.15028 0.00041813449 -0.00029573107 0.00049364849 0.0010564861 -389.15028 0 1171000 -389.15028 -389.15028 -5.2814783e-06 -5.9799042e-07 -1.0356937e-05 -4.8895076e-06 -389.15028 0 1171100 -389.15028 -389.15028 -5.4534809e-09 -3.4109032e-09 -1.1952587e-08 -9.9695198e-10 -389.15028 0 1171200 -389.15028 -389.15028 5.1440573e-08 3.9311204e-08 6.1138748e-08 5.3871768e-08 -389.15028 0 1171287 -389.15028 -389.15028 -5.2198266e-09 -7.3696605e-09 -4.9377722e-09 -3.3520473e-09 -389.15028 0 Loop time of 0.843165 on 1 procs for 1097 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14946854 -389.150281443 -389.150281443 Force two-norm initial, final = 0.442883 1.28586e-11 Force max component initial, final = 0.407533 8.87605e-12 Final line search alpha, max atom move = 1 8.87605e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70911 | 0.70911 | 0.70911 | 0.0 | 84.10 Neigh | 0.022679 | 0.022679 | 0.022679 | 0.0 | 2.69 Comm | 0.026956 | 0.026956 | 0.026956 | 0.0 | 3.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.13 Other | | 0.08314 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171287 -389.12375 -389.12375 171.2304 147.09794 22.743316 343.84996 -389.12375 0 1171300 -389.12425 -389.12425 28.550611 89.589766 -50.147269 46.209335 -389.12425 0 1171400 -389.12443 -389.12443 1.156966 -3.1665901 0.88922771 5.7482605 -389.12443 0 1171500 -389.12443 -389.12443 0.94198457 1.0401696 1.9861771 -0.20039305 -389.12443 0 1171600 -389.12443 -389.12443 0.10692201 1.1251527 -0.20403123 -0.60035546 -389.12443 0 1171700 -389.12443 -389.12443 -0.008626823 -0.019743243 -0.021458803 0.015321577 -389.12443 0 1171800 -389.12443 -389.12443 -0.0016162012 0.0020064614 -0.0014716862 -0.0053833787 -389.12443 0 1171900 -389.12443 -389.12443 0.0015704221 0.0012451658 0.0014268363 0.0020392642 -389.12443 0 1172000 -389.12443 -389.12443 -8.3595579e-07 -6.8172689e-07 -9.0552328e-07 -9.2061721e-07 -389.12443 0 1172100 -389.12443 -389.12443 -1.1435448e-07 -2.6912411e-07 3.4977465e-08 -1.0891681e-07 -389.12443 0 1172156 -389.12443 -389.12443 -1.4192719e-08 -1.6273826e-08 -1.6317119e-08 -9.9872114e-09 -389.12443 0 Loop time of 0.673457 on 1 procs for 869 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 = -389.123749313 -389.124431767 -389.124431767 Force two-norm initial, final = 0.454995 3.30268e-11 Force max component initial, final = 0.414183 1.96627e-11 Final line search alpha, max atom move = 1 1.96627e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56074 | 0.56074 | 0.56074 | 0.0 | 83.26 Neigh | 0.024063 | 0.024063 | 0.024063 | 0.0 | 3.57 Comm | 0.022025 | 0.022025 | 0.022025 | 0.0 | 3.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.11 Other | | 0.06567 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1172156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172156 -389.10783 -389.10783 164.89739 112.26561 30.291135 352.13543 -389.10783 0 1172200 -389.10842 -389.10842 -1.7216713 -32.313113 31.034079 -3.8859799 -389.10842 0 1172300 -389.10847 -389.10847 0.48736059 0.34830684 1.003792 0.10998291 -389.10847 0 1172400 -389.10847 -389.10847 -0.046492798 -0.051317494 -0.042207792 -0.045953107 -389.10847 0 1172500 -389.10847 -389.10847 -0.0055720983 -0.0046902271 -0.0068645473 -0.0051615204 -389.10847 0 1172600 -389.10847 -389.10847 3.9213535e-07 8.2273808e-08 7.8874021e-07 3.0539204e-07 -389.10847 0 1172697 -389.10847 -389.10847 -2.4132954e-08 -3.2042777e-08 -6.4741188e-09 -3.3881966e-08 -389.10847 0 Loop time of 0.43542 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107832683 -389.108466108 -389.108466108 Force two-norm initial, final = 0.44928 5.68081e-11 Force max component initial, final = 0.424256 4.08166e-11 Final line search alpha, max atom move = 1 4.08166e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35305 | 0.35305 | 0.35305 | 0.0 | 81.08 Neigh | 0.023964 | 0.023964 | 0.023964 | 0.0 | 5.50 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.40 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.043 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1172697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172697 -389.10084 -389.10084 145.88501 44.733781 32.008541 360.91271 -389.10084 0 1172700 -389.10093 -389.10093 52.565046 45.263603 48.441492 63.990043 -389.10093 0 1172800 -389.10146 -389.10146 2.5720535 -0.77116716 9.8074405 -1.3201128 -389.10146 0 1172900 -389.10147 -389.10147 5.1073347 4.2804708 6.0104462 5.031087 -389.10147 0 1173000 -389.10147 -389.10147 0.043501973 0.44005695 -1.2380767 0.92852564 -389.10147 0 1173100 -389.10147 -389.10147 -0.1246145 -0.12669752 -0.14583444 -0.10131155 -389.10147 0 1173200 -389.10147 -389.10147 -0.01518048 0.0040471838 -0.06842802 0.018839398 -389.10147 0 1173300 -389.10147 -389.10147 -0.040107632 0.01008246 -0.079449853 -0.050955503 -389.10147 0 1173400 -389.10147 -389.10147 -0.00013223487 -0.0016810824 -0.00092108459 0.0022054623 -389.10147 0 1173500 -389.10147 -389.10147 -7.7519828e-06 -2.9953732e-05 -8.2802303e-06 1.4978014e-05 -389.10147 0 1173600 -389.10147 -389.10147 -7.0451753e-10 1.6949491e-10 -1.0453321e-09 -1.2377154e-09 -389.10147 0 1173700 -389.10147 -389.10147 2.0796273e-09 7.8288297e-09 3.7328e-10 -1.9632278e-09 -389.10147 0 1173717 -389.10147 -389.10147 -5.7346784e-09 -3.5226937e-09 -3.2404377e-09 -1.0440904e-08 -389.10147 0 Loop time of 0.791164 on 1 procs for 1020 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100835803 -389.101472737 -389.101472737 Force two-norm initial, final = 0.442042 1.44699e-11 Force max component initial, final = 0.434923 1.25797e-11 Final line search alpha, max atom move = 1 1.25797e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 83.49 Neigh | 0.023593 | 0.023593 | 0.023593 | 0.0 | 2.98 Comm | 0.027197 | 0.027197 | 0.027197 | 0.0 | 3.44 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.03 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.12 Other | | 0.07866 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1173717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173717 -389.10379 -389.10379 125.41077 -2.1736887 42.019466 336.38654 -389.10379 0 1173800 -389.10433 -389.10433 -5.5916445 -3.4594912 -3.5871451 -9.7282972 -389.10433 0 1173900 -389.10434 -389.10434 -1.7233778 -0.42990522 -2.0280649 -2.7121632 -389.10434 0 1174000 -389.10434 -389.10434 -2.9479882 -2.1571744 -5.2546016 -1.4321885 -389.10434 0 1174100 -389.10434 -389.10434 -0.64563923 0.92193617 -2.9061951 0.047341223 -389.10434 0 1174200 -389.10434 -389.10434 -0.15080774 0.1560333 0.35674768 -0.96520422 -389.10434 0 1174300 -389.10434 -389.10434 -0.065816759 0.14116408 -0.12029994 -0.21831442 -389.10434 0 1174400 -389.10434 -389.10434 -0.028941625 -0.12236148 0.11799086 -0.082454258 -389.10434 0 1174500 -389.10434 -389.10434 -7.9763617e-05 -0.00033234531 -0.001559038 0.0016520925 -389.10434 0 1174583 -389.10434 -389.10434 9.4653421e-05 9.7235987e-05 0.00030053642 -0.00011381215 -389.10434 0 Loop time of 0.643687 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103792957 -389.104344043 -389.104344043 Force two-norm initial, final = 0.410308 4.08614e-07 Force max component initial, final = 0.405445 3.62333e-07 Final line search alpha, max atom move = 1 3.62333e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53932 | 0.53932 | 0.53932 | 0.0 | 83.79 Neigh | 0.018984 | 0.018984 | 0.018984 | 0.0 | 2.95 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 3.41 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.12 Other | | 0.06251 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1174583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174583 -389.11807 -389.11807 95.059916 -42.453415 60.227419 267.40574 -389.11807 0 1174600 -389.11835 -389.11835 14.40243 0.59423849 24.610071 18.002982 -389.11835 0 1174700 -389.11842 -389.11842 -0.032336433 0.22931913 -0.020269756 -0.30605867 -389.11842 0 1174800 -389.11842 -389.11842 0.046185147 0.086709634 -0.0079557405 0.059801546 -389.11842 0 1174900 -389.11842 -389.11842 -6.4323653e-05 0.00049607064 -0.00032870022 -0.00036034138 -389.11842 0 1175000 -389.11842 -389.11842 2.8675397e-05 3.6221676e-05 3.5921406e-05 1.388311e-05 -389.11842 0 1175100 -389.11842 -389.11842 -3.0423266e-10 -3.7032972e-10 9.1037501e-10 -1.4527433e-09 -389.11842 0 1175112 -389.11842 -389.11842 5.0092405e-09 -4.0859216e-10 4.2821603e-09 1.1154153e-08 -389.11842 0 Loop time of 0.413303 on 1 procs for 529 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 = -389.118071454 -389.118422138 -389.118422138 Force two-norm initial, final = 0.336164 1.46691e-11 Force max component initial, final = 0.322359 1.34439e-11 Final line search alpha, max atom move = 1 1.34439e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34016 | 0.34016 | 0.34016 | 0.0 | 82.30 Neigh | 0.017675 | 0.017675 | 0.017675 | 0.0 | 4.28 Comm | 0.014187 | 0.014187 | 0.014187 | 0.0 | 3.43 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.12 Other | | 0.04067 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1175112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175112 -389.14097 -389.14097 38.79445 -106.30286 73.78604 148.90017 -389.14097 0 1175200 -389.14123 -389.14123 0.63165789 3.5062876 -1.7028628 0.091548876 -389.14123 0 1175300 -389.14123 -389.14123 0.0016138222 0.0029307653 0.0053820234 -0.0034713223 -389.14123 0 1175400 -389.14123 -389.14123 0.0035647585 0.0061328445 0.002681583 0.0018798479 -389.14123 0 1175500 -389.14123 -389.14123 0.0033994482 0.0022663893 0.0046210687 0.0033108865 -389.14123 0 1175600 -389.14123 -389.14123 3.4725745e-08 2.430458e-06 3.0995042e-06 -5.4257849e-06 -389.14123 0 1175700 -389.14123 -389.14123 -4.2250631e-08 -3.5495877e-08 -6.4613059e-08 -2.6642957e-08 -389.14123 0 1175753 -389.14123 -389.14123 1.0983518e-09 3.2662192e-09 -6.4132347e-10 6.7015971e-10 -389.14123 0 Loop time of 0.483134 on 1 procs for 641 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 = -389.140968424 -389.141232863 -389.141232863 Force two-norm initial, final = 0.244049 4.62517e-12 Force max component initial, final = 0.179523 3.93904e-12 Final line search alpha, max atom move = 1 3.93904e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40604 | 0.40604 | 0.40604 | 0.0 | 84.04 Neigh | 0.010988 | 0.010988 | 0.010988 | 0.0 | 2.27 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 3.39 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.12 Other | | 0.04902 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1175753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175753 -389.17015 -389.17015 -2.6090384 -122.95043 76.513421 38.609898 -389.17015 0 1175800 -389.1706 -389.1706 0.063483891 0.22434681 0.20447305 -0.23836818 -389.1706 0 1175900 -389.1706 -389.1706 -0.022269005 0.05052906 0.012138034 -0.12947411 -389.1706 0 1176000 -389.1706 -389.1706 0.0039125458 -0.0031920347 0.0067881221 0.00814155 -389.1706 0 1176100 -389.1706 -389.1706 -0.00096216632 -0.00065191327 -0.0012772276 -0.00095735807 -389.1706 0 1176168 -389.1706 -389.1706 1.246133e-06 2.6036923e-06 2.3199506e-06 -1.1852439e-06 -389.1706 0 Loop time of 0.302935 on 1 procs for 415 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170145025 -389.170595942 -389.170595942 Force two-norm initial, final = 0.197245 3.04234e-08 Force max component initial, final = 0.148243 8.36999e-09 Final line search alpha, max atom move = 1 8.36999e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25763 | 0.25763 | 0.25763 | 0.0 | 85.04 Neigh | 0.0046685 | 0.0046685 | 0.0046685 | 0.0 | 1.54 Comm | 0.010127 | 0.010127 | 0.010127 | 0.0 | 3.34 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.12 Other | | 0.03005 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176168 -389.20451 -389.20451 -43.97157 -126.45947 67.901505 -73.356749 -389.20451 0 1176200 -389.20533 -389.20533 15.681844 13.743616 15.475987 17.82593 -389.20533 0 1176300 -389.20535 -389.20535 -0.20433539 -0.66082783 0.043647266 0.0041744014 -389.20535 0 1176400 -389.20535 -389.20535 -0.18375462 -0.097503664 -0.35868234 -0.095077867 -389.20535 0 1176500 -389.20535 -389.20535 -0.1617442 -0.018868783 -0.24562999 -0.22073381 -389.20535 0 1176600 -389.20535 -389.20535 -0.014283672 -0.030405277 -0.0023589952 -0.010086744 -389.20535 0 1176700 -389.20535 -389.20535 1.4779467e-06 -1.0465134e-06 -1.1863924e-05 1.7344277e-05 -389.20535 0 1176800 -389.20535 -389.20535 -6.4027675e-08 2.4779386e-06 -1.4310265e-07 -2.526919e-06 -389.20535 0 1176900 -389.20535 -389.20535 4.2616325e-09 -1.0777296e-08 1.7415469e-08 6.146725e-09 -389.20535 0 1177000 -389.20535 -389.20535 -1.0137882e-08 -1.8033514e-08 1.2422342e-08 -2.4802473e-08 -389.20535 0 1177056 -389.20535 -389.20535 1.2719712e-09 -6.7198766e-10 1.643348e-09 2.8445532e-09 -389.20535 0 Loop time of 0.674546 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.204505807 -389.205345928 -389.205345928 Force two-norm initial, final = 0.218471 4.16108e-12 Force max component initial, final = 0.152469 3.42956e-12 Final line search alpha, max atom move = 1 3.42956e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57099 | 0.57099 | 0.57099 | 0.0 | 84.65 Neigh | 0.011606 | 0.011606 | 0.011606 | 0.0 | 1.72 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 3.39 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.12 Other | | 0.06812 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1177056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177056 -389.24119 -389.24119 -64.847628 -99.922594 41.133494 -135.75378 -389.24119 0 1177100 -389.24211 -389.24211 -6.0362273 -13.540891 -6.953505 2.3857137 -389.24211 0 1177200 -389.24214 -389.24214 1.8381831 0.20404768 2.0507275 3.2597742 -389.24214 0 1177300 -389.24214 -389.24214 -0.16452346 -0.30668635 -0.5999534 0.41306938 -389.24214 0 1177400 -389.24214 -389.24214 -0.12981917 -0.18171006 -0.10875246 -0.098994988 -389.24214 0 1177500 -389.24214 -389.24214 0.00016396148 0.00014939149 0.00013411809 0.00020837487 -389.24214 0 1177600 -389.24214 -389.24214 -4.6459475e-07 7.1981864e-07 -4.6254006e-07 -1.6510628e-06 -389.24214 0 1177700 -389.24214 -389.24214 5.7302636e-09 -4.3508262e-09 2.0541352e-08 1.0002648e-09 -389.24214 0 1177800 -389.24214 -389.24214 8.8731672e-11 1.5759253e-09 -5.68338e-10 -7.4139225e-10 -389.24214 0 1177866 -389.24214 -389.24214 1.2327001e-09 2.6598245e-09 1.5745926e-09 -5.3631677e-10 -389.24214 0 Loop time of 0.620344 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241187388 -389.242138284 -389.242138284 Force two-norm initial, final = 0.230869 3.92074e-12 Force max component initial, final = 0.163658 3.20646e-12 Final line search alpha, max atom move = 1 3.20646e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51555 | 0.51555 | 0.51555 | 0.0 | 83.11 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 3.49 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.12 Other | | 0.06102 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 51 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 : 1177866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177866 -389.27648 -389.27648 -73.233877 -66.560066 10.364143 -163.50571 -389.27648 0 1177900 -389.27722 -389.27722 -5.0486946 -16.138367 4.1542811 -3.1619974 -389.27722 0 1178000 -389.27728 -389.27728 -2.0534536 -2.1496897 -2.0119525 -1.9987186 -389.27728 0 1178100 -389.27729 -389.27729 -0.46975509 -0.40311142 -0.51676734 -0.4893865 -389.27729 0 1178200 -389.27729 -389.27729 -0.00024655218 0.00051426231 -0.00059779165 -0.00065612721 -389.27729 0 1178300 -389.27729 -389.27729 -2.9105842e-07 8.7669021e-06 -7.5373458e-06 -2.1027315e-06 -389.27729 0 1178400 -389.27729 -389.27729 -6.1959773e-08 -9.8245594e-08 -4.2774574e-08 -4.4859151e-08 -389.27729 0 1178459 -389.27729 -389.27729 1.6311811e-08 2.5164633e-08 -1.0727796e-09 2.4843579e-08 -389.27729 0 Loop time of 0.432675 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276484198 -389.277288287 -389.277288287 Force two-norm initial, final = 0.228035 5.56346e-11 Force max component initial, final = 0.197086 3.03287e-11 Final line search alpha, max atom move = 1 3.03287e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36498 | 0.36498 | 0.36498 | 0.0 | 84.35 Neigh | 0.0087106 | 0.0087106 | 0.0087106 | 0.0 | 2.01 Comm | 0.014353 | 0.014353 | 0.014353 | 0.0 | 3.32 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.13 Other | | 0.04394 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1178459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178459 -389.30667 -389.30667 -49.027654 8.6625134 -5.0680473 -150.67743 -389.30667 0 1178500 -389.3071 -389.3071 19.814281 17.536211 22.819191 19.087441 -389.3071 0 1178600 -389.30711 -389.30711 -1.1166795 -0.70406319 -1.6544623 -0.99151303 -389.30711 0 1178700 -389.30711 -389.30711 -0.12540833 -0.19071304 -0.11466374 -0.070848192 -389.30711 0 1178800 -389.30711 -389.30711 0.010779757 0.075272575 -0.009758964 -0.033174341 -389.30711 0 1178900 -389.30711 -389.30711 -0.02384466 -0.032112331 -0.025946526 -0.013475123 -389.30711 0 1178949 -389.30711 -389.30711 0.0030629427 0.0020506443 0.0036591597 0.003479024 -389.30711 0 Loop time of 0.394434 on 1 procs for 490 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 = -389.306674133 -389.307114359 -389.307114359 Force two-norm initial, final = 0.189326 6.65846e-06 Force max component initial, final = 0.181592 4.40915e-06 Final line search alpha, max atom move = 1 4.40915e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31645 | 0.31645 | 0.31645 | 0.0 | 80.23 Neigh | 0.02538 | 0.02538 | 0.02538 | 0.0 | 6.43 Comm | 0.013372 | 0.013372 | 0.013372 | 0.0 | 3.39 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.12 Other | | 0.03866 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1178949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178949 -389.32688 -389.32688 -10.785327 92.115873 -4.4944133 -119.97744 -389.32688 0 1179000 -389.32702 -389.32702 -0.24854547 0.26391788 -1.5299686 0.52041433 -389.32702 0 1179100 -389.32702 -389.32702 -0.89298358 -0.81782773 -0.74298246 -1.1181405 -389.32702 0 1179200 -389.32702 -389.32702 -0.084512822 -0.042210691 -0.069161112 -0.14216666 -389.32702 0 1179300 -389.32702 -389.32702 0.046983755 0.036092594 0.039296135 0.065562535 -389.32702 0 1179400 -389.32702 -389.32702 -0.0022136369 -0.0022814356 -0.0020928895 -0.0022665856 -389.32702 0 1179500 -389.32702 -389.32702 -3.8638741e-10 -2.4600996e-07 -2.02587e-06 2.2707208e-06 -389.32702 0 1179600 -389.32702 -389.32702 -3.7568944e-10 -6.5481064e-10 -6.0555195e-09 5.5832618e-09 -389.32702 0 1179622 -389.32702 -389.32702 -2.1657475e-09 3.496842e-09 -5.5108242e-09 -4.4832602e-09 -389.32702 0 Loop time of 0.515491 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32687544 -389.327023493 -389.327023493 Force two-norm initial, final = 0.183526 1.22331e-11 Force max component initial, final = 0.144576 6.64037e-12 Final line search alpha, max atom move = 1 6.64037e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43476 | 0.43476 | 0.43476 | 0.0 | 84.34 Neigh | 0.01043 | 0.01043 | 0.01043 | 0.0 | 2.02 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 3.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.05279 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1179622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179622 -389.33247 -389.33247 12.994451 143.58339 0.21279157 -104.81283 -389.33247 0 1179700 -389.33255 -389.33255 -1.7898531 1.4831278 -1.4293746 -5.4233125 -389.33255 0 1179800 -389.33255 -389.33255 -1.1075538 -1.4941186 -0.64468272 -1.1838602 -389.33255 0 1179900 -389.33256 -389.33256 -0.28153144 -0.25296443 -0.24905572 -0.34257416 -389.33256 0 1179937 -389.33256 -389.33256 0.032114233 -0.048418414 0.049787061 0.094974051 -389.33256 0 Loop time of 0.24431 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332467911 -389.332555168 -389.332555168 Force two-norm initial, final = 0.214885 0.000176296 Force max component initial, final = 0.173014 0.000114464 Final line search alpha, max atom move = 1 0.000114464 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20433 | 0.20433 | 0.20433 | 0.0 | 83.63 Neigh | 0.0070534 | 0.0070534 | 0.0070534 | 0.0 | 2.89 Comm | 0.0080068 | 0.0080068 | 0.0080068 | 0.0 | 3.28 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.13 Other | | 0.02455 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1179937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179937 -389.32001 -389.32001 14.410829 130.71724 5.0627579 -92.547514 -389.32001 0 1180000 -389.32016 -389.32016 0.42997674 0.42466866 0.37072309 0.49453848 -389.32016 0 1180100 -389.32016 -389.32016 0.014590927 0.00059759486 -0.017738041 0.060913228 -389.32016 0 1180200 -389.32016 -389.32016 -0.00072403256 0.0038017127 0.0054163696 -0.01139018 -389.32016 0 1180300 -389.32016 -389.32016 0.00020880576 -0.002627805 0.0027765327 0.00047768955 -389.32016 0 1180400 -389.32016 -389.32016 2.0079756e-07 -2.7755225e-06 -1.7398678e-07 3.5519019e-06 -389.32016 0 1180500 -389.32016 -389.32016 3.5922219e-08 -2.6573879e-08 6.6543845e-08 6.7796691e-08 -389.32016 0 1180575 -389.32016 -389.32016 5.1958519e-10 1.4509044e-09 3.7579414e-10 -2.6794294e-10 -389.32016 0 Loop time of 0.485371 on 1 procs for 638 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 = -389.32001334 -389.320161127 -389.320161127 Force two-norm initial, final = 0.197497 3.65753e-12 Force max component initial, final = 0.157511 1.748e-12 Final line search alpha, max atom move = 1 1.748e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41373 | 0.41373 | 0.41373 | 0.0 | 85.24 Neigh | 0.0049522 | 0.0049522 | 0.0049522 | 0.0 | 1.02 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 3.21 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.05038 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1180575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180575 -389.28735 -389.28735 30.400003 89.451723 5.6081308 -3.8598444 -389.28735 0 1180600 -389.28788 -389.28788 1.8846527 2.6330278 -0.3369324 3.3578627 -389.28788 0 1180700 -389.28788 -389.28788 -0.0036761141 0.002882838 -0.0063767356 -0.0075344447 -389.28788 0 1180800 -389.28788 -389.28788 -4.3323939e-07 -8.2563515e-07 -5.0258828e-07 2.8505268e-08 -389.28788 0 1180900 -389.28788 -389.28788 -5.5183334e-10 -8.5080458e-10 -3.634442e-09 2.8297466e-09 -389.28788 0 1181000 -389.28788 -389.28788 9.5238083e-09 -9.8188145e-09 9.9224937e-09 2.8467746e-08 -389.28788 0 1181100 -389.28788 -389.28788 6.484285e-09 1.466439e-09 9.7989525e-09 8.1874635e-09 -389.28788 0 1181123 -389.28788 -389.28788 -5.3299986e-10 -5.6796265e-10 -6.7771737e-10 -3.5331957e-10 -389.28788 0 Loop time of 0.421356 on 1 procs for 548 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 = -389.287346694 -389.287880525 -389.287880525 Force two-norm initial, final = 0.14115 2.45599e-12 Force max component initial, final = 0.107789 8.1668e-13 Final line search alpha, max atom move = 1 8.1668e-13 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35905 | 0.35905 | 0.35905 | 0.0 | 85.21 Neigh | 0.0042171 | 0.0042171 | 0.0042171 | 0.0 | 1.00 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 3.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.04387 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1181123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181123 -389.23408 -389.23408 40.736083 31.019544 -2.6555353 93.84424 -389.23408 0 1181200 -389.23534 -389.23534 0.35781815 0.18525711 -0.23734731 1.1255446 -389.23534 0 1181300 -389.23534 -389.23534 1.0054497 0.73723024 1.4587986 0.82032023 -389.23534 0 1181400 -389.23534 -389.23534 0.56463256 0.46472602 0.68967749 0.53949418 -389.23534 0 1181500 -389.23534 -389.23534 0.058520653 0.066525932 0.057539795 0.051496232 -389.23534 0 1181600 -389.23534 -389.23534 -0.0092188732 0.00044504405 -0.012865352 -0.015236311 -389.23534 0 1181700 -389.23534 -389.23534 0.00028179868 0.00017155362 0.00033757495 0.00033626747 -389.23534 0 1181798 -389.23534 -389.23534 2.4364428e-07 -6.3807986e-06 4.7208459e-06 2.3908855e-06 -389.23534 0 Loop time of 0.489177 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234075907 -389.235344987 -389.235344987 Force two-norm initial, final = 0.183515 1.00866e-08 Force max component initial, final = 0.113088 7.6899e-09 Final line search alpha, max atom move = 1 7.6899e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41125 | 0.41125 | 0.41125 | 0.0 | 84.07 Neigh | 0.012816 | 0.012816 | 0.012816 | 0.0 | 2.62 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 3.28 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.04836 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 30 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 : 1181798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181798 -389.16256 -389.16256 30.964981 -52.988988 -17.577749 163.46168 -389.16256 0 1181800 -389.16267 -389.16267 65.234185 152.86943 120.04749 -77.21437 -389.16267 0 1181900 -389.16452 -389.16452 0.060354404 0.19624673 0.69341211 -0.70859564 -389.16452 0 1182000 -389.16452 -389.16452 -0.33545824 -0.46119442 -0.24411845 -0.30106184 -389.16452 0 1182100 -389.16452 -389.16452 -0.05073496 -0.021850252 -0.095024667 -0.03532996 -389.16452 0 1182200 -389.16452 -389.16452 0.00025972849 0.00047511874 -0.00027120455 0.00057527129 -389.16452 0 1182300 -389.16452 -389.16452 2.7818938e-05 4.5446471e-05 6.7612979e-05 -2.9602636e-05 -389.16452 0 1182400 -389.16452 -389.16452 -7.9433466e-08 -5.1355426e-08 -4.4818931e-08 -1.4212604e-07 -389.16452 0 1182417 -389.16452 -389.16452 2.6602416e-08 2.2759023e-08 2.8090749e-08 2.8957477e-08 -389.16452 0 Loop time of 0.503354 on 1 procs for 619 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 = -389.162564896 -389.164518917 -389.164518917 Force two-norm initial, final = 0.271033 6.34053e-11 Force max component initial, final = 0.196993 3.4894e-11 Final line search alpha, max atom move = 1 3.4894e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41761 | 0.41761 | 0.41761 | 0.0 | 82.97 Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 3.34 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 3.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.12 Other | | 0.05131 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1182417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182417 -389.07655 -389.07655 18.385723 -123.21743 -42.411026 220.78563 -389.07655 0 1182500 -389.0791 -389.0791 -10.201972 -4.4111036 -6.0831197 -20.111693 -389.0791 0 1182600 -389.07911 -389.07911 0.033716116 0.60755797 -0.11315265 -0.39325698 -389.07911 0 1182700 -389.07911 -389.07911 0.39858527 0.1785643 0.80963193 0.20755959 -389.07911 0 1182800 -389.07911 -389.07911 0.030617303 0.032684873 0.029090667 0.030076371 -389.07911 0 1182900 -389.07911 -389.07911 0.0016174516 0.0064472242 -0.0056968136 0.0041019441 -389.07911 0 1182918 -389.07911 -389.07911 0.0010519366 0.0011822726 0.00095056009 0.0010229769 -389.07911 0 Loop time of 0.381727 on 1 procs for 501 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 = -389.076547432 -389.079111225 -389.079111225 Force two-norm initial, final = 0.366644 2.36878e-06 Force max component initial, final = 0.266089 1.42525e-06 Final line search alpha, max atom move = 1 1.42525e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3138 | 0.3138 | 0.3138 | 0.0 | 82.20 Neigh | 0.017632 | 0.017632 | 0.017632 | 0.0 | 4.62 Comm | 0.012703 | 0.012703 | 0.012703 | 0.0 | 3.33 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.11 Other | | 0.03706 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182918 -388.98218 -388.98218 40.884423 -139.74844 -53.78873 316.19044 -388.98218 0 1183000 -388.98569 -388.98569 -5.0632477 0.16244127 -10.183185 -5.1689992 -388.98569 0 1183100 -388.98571 -388.98571 -1.2821432 -5.1992006 1.8784909 -0.52571983 -388.98571 0 1183200 -388.98572 -388.98572 0.015913246 0.58963436 -0.1657894 -0.37610522 -388.98572 0 1183300 -388.98572 -388.98572 -0.00036204115 0.0019671318 0.00077040126 -0.0038236565 -388.98572 0 1183400 -388.98572 -388.98572 -1.5416915e-05 -0.00058024956 -9.0458835e-05 0.00062445765 -388.98572 0 1183500 -388.98572 -388.98572 -2.270212e-07 -4.9086222e-07 5.5672997e-07 -7.4693134e-07 -388.98572 0 1183600 -388.98572 -388.98572 1.8681158e-08 -7.0118953e-08 1.0871067e-07 1.7451751e-08 -388.98572 0 1183700 -388.98572 -388.98572 1.7413083e-09 2.1934817e-08 -1.6564211e-08 -1.466811e-10 -388.98572 0 1183715 -388.98572 -388.98572 -1.0798436e-09 -8.8063494e-10 -1.0547892e-09 -1.3041066e-09 -388.98572 0 Loop time of 0.613994 on 1 procs for 797 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982179803 -388.985715282 -388.985715282 Force two-norm initial, final = 0.47649 3.54661e-12 Force max component initial, final = 0.381088 1.5714e-12 Final line search alpha, max atom move = 1 1.5714e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50241 | 0.50241 | 0.50241 | 0.0 | 81.83 Neigh | 0.030293 | 0.030293 | 0.030293 | 0.0 | 4.93 Comm | 0.020672 | 0.020672 | 0.020672 | 0.0 | 3.37 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.11 Other | | 0.05972 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183715 -388.88876 -388.88876 96.731774 -88.394283 -44.730854 423.32046 -388.88876 0 1183800 -388.89325 -388.89325 -1.1561172 -2.5884276 0.69016472 -1.5700887 -388.89325 0 1183900 -388.89326 -388.89326 0.29504424 0.50977896 0.3817585 -0.0064047417 -388.89326 0 1184000 -388.89326 -388.89326 0.040898827 -0.0099002384 0.21058102 -0.077984302 -388.89326 0 1184100 -388.89326 -388.89326 -0.00095808239 0.028666388 0.015809908 -0.047350544 -388.89326 0 1184135 -388.89326 -388.89326 -0.0057455467 -0.0072692622 -0.015914645 0.0059472669 -388.89326 0 Loop time of 0.334978 on 1 procs for 420 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 = -388.88876391 -388.893260375 -388.893260375 Force two-norm initial, final = 0.574194 2.24499e-05 Force max component initial, final = 0.510267 1.91892e-05 Final line search alpha, max atom move = 1 1.91892e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26976 | 0.26976 | 0.26976 | 0.0 | 80.53 Neigh | 0.021225 | 0.021225 | 0.021225 | 0.0 | 6.34 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 3.37 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.03219 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1184135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184135 -388.93121 -388.93121 -100.93045 -29.977324 40.42701 -313.24104 -388.93121 0 1184200 -388.93234 -388.93234 12.714367 15.848738 16.18863 6.1057345 -388.93234 0 1184300 -388.93237 -388.93237 -0.42113454 0.62017951 0.068787104 -1.9523702 -388.93237 0 1184400 -388.93237 -388.93237 -0.088344429 -0.0064227042 0.085376621 -0.3439872 -388.93237 0 1184500 -388.93237 -388.93237 0.036362558 0.06955805 0.018054443 0.02147518 -388.93237 0 1184600 -388.93237 -388.93237 -0.00045113551 -0.0052548981 0.0031087255 0.00079276608 -388.93237 0 1184624 -388.93237 -388.93237 -0.00049303742 -0.0047545908 0.0024537612 0.00082171739 -388.93237 0 Loop time of 0.41493 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 = -388.931208967 -388.932374991 -388.932374991 Force two-norm initial, final = 0.392524 6.8734e-06 Force max component initial, final = 0.377678 5.73115e-06 Final line search alpha, max atom move = 1 5.73115e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32592 | 0.32592 | 0.32592 | 0.0 | 78.55 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 8.28 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 3.45 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.03975 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 91 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 : 1184624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184624 -388.84522 -388.84522 193.1866 61.650131 -4.6168359 522.52649 -388.84522 0 1184700 -388.8506 -388.8506 0.43798081 0.82995247 -0.13178381 0.61577376 -388.8506 0 1184800 -388.85064 -388.85064 4.1245173 4.9131718 3.3083017 4.1520785 -388.85064 0 1184900 -388.85064 -388.85064 -0.51443941 -0.70036391 0.30345852 -1.1464128 -388.85064 0 1185000 -388.85064 -388.85064 0.0066603858 0.14044158 0.031143203 -0.15160363 -388.85064 0 1185100 -388.85064 -388.85064 -0.0019518677 -0.0012590518 -0.00088408248 -0.0037124689 -388.85064 0 1185200 -388.85064 -388.85064 -5.7229443e-06 -8.495117e-06 -4.5518286e-06 -4.1218875e-06 -388.85064 0 1185300 -388.85064 -388.85064 -7.1150636e-09 6.0236104e-08 -3.5118204e-08 -4.646309e-08 -388.85064 0 1185400 -388.85064 -388.85064 5.328012e-08 2.3250566e-08 1.1536211e-07 2.1227684e-08 -388.85064 0 1185500 -388.85064 -388.85064 1.7273828e-10 -1.8466296e-09 3.9796474e-10 1.9668797e-09 -388.85064 0 1185542 -388.85064 -388.85064 7.1029033e-10 -7.3384928e-10 3.8968038e-09 -1.0320835e-09 -388.85064 0 Loop time of 0.714025 on 1 procs for 918 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 = -388.845222848 -388.850635761 -388.850635761 Force two-norm initial, final = 0.678407 5.06811e-12 Force max component initial, final = 0.629878 4.70009e-12 Final line search alpha, max atom move = 1 4.70009e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58401 | 0.58401 | 0.58401 | 0.0 | 81.79 Neigh | 0.035774 | 0.035774 | 0.035774 | 0.0 | 5.01 Comm | 0.023748 | 0.023748 | 0.023748 | 0.0 | 3.33 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.12 Other | | 0.06946 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185542 -388.77957 -388.77957 248.42922 219.77422 -2.566824 528.08027 -388.77957 0 1185600 -388.78465 -388.78465 35.795817 67.790791 10.130249 29.46641 -388.78465 0 1185700 -388.7848 -388.7848 3.5837731 -2.2340092 4.2318475 8.753481 -388.7848 0 1185800 -388.78482 -388.78482 2.8575551 1.0950787 3.4302132 4.0473734 -388.78482 0 1185900 -388.78483 -388.78483 -0.73546545 -0.39125466 -1.5032369 -0.31190479 -388.78483 0 1186000 -388.78483 -388.78483 0.2494889 0.21760747 0.19970324 0.33115599 -388.78483 0 1186100 -388.78483 -388.78483 0.0070783533 0.007159506 0.0076258693 0.0064496845 -388.78483 0 1186200 -388.78483 -388.78483 0.0031559126 0.0039040691 0.0058132698 -0.00024960102 -388.78483 0 1186230 -388.78483 -388.78483 -0.0017729593 -0.0016858432 -0.002292472 -0.0013405628 -388.78483 0 Loop time of 0.512947 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.779571617 -388.784833726 -388.784833726 Force two-norm initial, final = 0.722722 3.86639e-06 Force max component initial, final = 0.636867 2.76702e-06 Final line search alpha, max atom move = 1 2.76702e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42198 | 0.42198 | 0.42198 | 0.0 | 82.27 Neigh | 0.02383 | 0.02383 | 0.02383 | 0.0 | 4.65 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 3.35 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04922 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1186230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186230 -388.73069 -388.73069 227.5832 262.75437 -28.460474 448.45569 -388.73069 0 1186300 -388.73469 -388.73469 15.863691 22.521389 23.662093 1.4075905 -388.73469 0 1186400 -388.7348 -388.7348 0.22150791 0.083412539 0.3592806 0.22183058 -388.7348 0 1186500 -388.7348 -388.7348 0.14383586 0.1354393 0.22623859 0.069829679 -388.7348 0 1186600 -388.7348 -388.7348 0.59092201 -0.23083982 1.3606607 0.64294511 -388.7348 0 1186700 -388.7348 -388.7348 -0.00022718881 0.0013242451 -0.00034678988 -0.0016590216 -388.7348 0 1186800 -388.7348 -388.7348 2.4461098e-05 1.1268229e-06 9.210802e-05 -1.9851551e-05 -388.7348 0 1186900 -388.7348 -388.7348 -1.6465123e-08 -1.1635125e-06 2.0514046e-06 -9.3728751e-07 -388.7348 0 1187000 -388.7348 -388.7348 -5.8643235e-08 -6.9915051e-08 -3.0174069e-08 -7.5840586e-08 -388.7348 0 1187100 -388.7348 -388.7348 -3.8293588e-10 -1.282335e-09 -2.4398089e-08 2.4531616e-08 -388.7348 0 1187200 -388.7348 -388.7348 1.8007585e-09 -1.4913137e-10 5.9382181e-09 -3.868112e-10 -388.7348 0 1187294 -388.7348 -388.7348 4.775012e-10 -5.8702933e-10 3.2339309e-10 1.6961398e-09 -388.7348 0 Loop time of 0.831842 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.73068755 -388.7347975 -388.7347975 Force two-norm initial, final = 0.651472 2.35298e-12 Force max component initial, final = 0.54117 2.04666e-12 Final line search alpha, max atom move = 1 2.04666e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68637 | 0.68637 | 0.68637 | 0.0 | 82.51 Neigh | 0.034043 | 0.034043 | 0.034043 | 0.0 | 4.09 Comm | 0.02759 | 0.02759 | 0.02759 | 0.0 | 3.32 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.12 Other | | 0.08263 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1187294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187294 -388.69412 -388.69412 160.76176 191.81373 -62.135029 352.60658 -388.69412 0 1187300 -388.69545 -388.69545 -2.0889152 11.983142 35.795819 -54.045707 -388.69545 0 1187400 -388.69695 -388.69695 -2.4402434 2.0798908 13.433999 -22.83462 -388.69695 0 1187500 -388.69699 -388.69699 -0.0016867536 -0.23263141 -0.2445431 0.47211425 -388.69699 0 1187600 -388.69699 -388.69699 -0.13849554 -0.00078638463 -0.088786921 -0.32591331 -388.69699 0 1187700 -388.69699 -388.69699 -0.04406692 -0.038053159 -0.047330056 -0.046817544 -388.69699 0 1187800 -388.69699 -388.69699 -0.001924488 -0.0021596283 -0.0017301108 -0.0018837249 -388.69699 0 1187900 -388.69699 -388.69699 -9.0619809e-05 -8.3168659e-05 -0.00010938659 -7.9304178e-05 -388.69699 0 1188000 -388.69699 -388.69699 9.8717934e-07 7.4939716e-07 1.0246858e-06 1.187455e-06 -388.69699 0 1188100 -388.69699 -388.69699 -2.9502083e-09 -1.2626566e-08 3.1148844e-08 -2.7372903e-08 -388.69699 0 1188200 -388.69699 -388.69699 -3.8312267e-09 -2.2528231e-09 -9.2187287e-09 -2.2128337e-11 -388.69699 0 1188283 -388.69699 -388.69699 -1.0058339e-09 -1.7251215e-09 -9.9764966e-10 -2.9473053e-10 -388.69699 0 Loop time of 0.768142 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.694115244 -388.696994258 -388.696994258 Force two-norm initial, final = 0.506428 3.40397e-12 Force max component initial, final = 0.425769 2.0839e-12 Final line search alpha, max atom move = 1 2.0839e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62475 | 0.62475 | 0.62475 | 0.0 | 81.33 Neigh | 0.041966 | 0.041966 | 0.041966 | 0.0 | 5.46 Comm | 0.025858 | 0.025858 | 0.025858 | 0.0 | 3.37 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.12 Other | | 0.07443 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1188283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188283 -388.66899 -388.66899 95.156729 110.94061 -69.767667 244.29725 -388.66899 0 1188300 -388.67018 -388.67018 -19.182781 -18.680432 -20.436647 -18.431265 -388.67018 0 1188400 -388.67074 -388.67074 6.75497 7.4722174 5.4619803 7.3307122 -388.67074 0 1188500 -388.67075 -388.67075 0.0022364557 -0.028229459 0.072452853 -0.037514027 -388.67075 0 1188600 -388.67075 -388.67075 -0.0099800046 0.053962525 -0.0094705659 -0.074431973 -388.67075 0 1188700 -388.67075 -388.67075 0.00016835559 0.00011137699 0.00016076054 0.00023292925 -388.67075 0 1188800 -388.67075 -388.67075 -3.2017957e-07 -3.055149e-07 -3.0478136e-07 -3.5024244e-07 -388.67075 0 1188900 -388.67075 -388.67075 8.3976446e-09 2.852499e-08 -1.2650378e-08 9.3183218e-09 -388.67075 0 1188971 -388.67075 -388.67075 -9.1367477e-09 -9.5627975e-09 -3.6213867e-09 -1.4226059e-08 -388.67075 0 Loop time of 0.574971 on 1 procs for 688 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 = -388.668991403 -388.670753484 -388.670753484 Force two-norm initial, final = 0.34582 2.22598e-11 Force max component initial, final = 0.295151 1.71852e-11 Final line search alpha, max atom move = 1 1.71852e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46224 | 0.46224 | 0.46224 | 0.0 | 80.39 Neigh | 0.03613 | 0.03613 | 0.03613 | 0.0 | 6.28 Comm | 0.019429 | 0.019429 | 0.019429 | 0.0 | 3.38 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.12 Other | | 0.05636 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 1188971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188971 -388.6584 -388.6584 58.152898 82.333086 -45.663128 137.78873 -388.6584 0 1189000 -388.65894 -388.65894 1.5580544 -0.64055765 12.263634 -6.9489129 -388.65894 0 1189100 -388.6591 -388.6591 -0.060484397 -0.32884734 -0.21611106 0.36350521 -388.6591 0 1189200 -388.65911 -388.65911 -0.010485454 0.0037789245 -0.0089628026 -0.026272483 -388.65911 0 1189300 -388.65911 -388.65911 -0.179896 -0.34529902 -0.1643484 -0.030040593 -388.65911 0 1189400 -388.65911 -388.65911 5.7137204e-05 0.0003850931 0.00052229252 -0.00073597401 -388.65911 0 1189500 -388.65911 -388.65911 6.0772501e-06 5.9498792e-05 1.7452013e-05 -5.8719055e-05 -388.65911 0 1189600 -388.65911 -388.65911 2.4952567e-06 2.4894806e-06 2.7421699e-06 2.2541198e-06 -388.65911 0 1189700 -388.65911 -388.65911 1.7846862e-08 6.8331794e-08 -4.8935451e-08 3.4144244e-08 -388.65911 0 1189800 -388.65911 -388.65911 1.4371942e-09 1.8384124e-09 7.671205e-10 1.7060497e-09 -388.65911 0 1189867 -388.65911 -388.65911 -5.5539884e-09 -7.9410133e-09 -6.2485499e-09 -2.4724019e-09 -388.65911 0 Loop time of 0.696581 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 = -388.658401574 -388.659105091 -388.659105091 Force two-norm initial, final = 0.208068 1.30736e-11 Force max component initial, final = 0.166553 9.60073e-12 Final line search alpha, max atom move = 1 9.60073e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58552 | 0.58552 | 0.58552 | 0.0 | 84.06 Neigh | 0.017124 | 0.017124 | 0.017124 | 0.0 | 2.46 Comm | 0.02255 | 0.02255 | 0.02255 | 0.0 | 3.24 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.12 Other | | 0.07033 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1189867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189867 -388.66222 -388.66222 -2.8027405 24.462883 -21.529707 -11.341397 -388.66222 0 1189900 -388.66222 -388.66222 0.65004485 0.12424707 1.0195379 0.80634958 -388.66222 0 1190000 -388.66222 -388.66222 0.031833282 -0.31504769 -0.23857674 0.64912427 -388.66222 0 1190100 -388.66222 -388.66222 0.05188548 -0.028172668 0.051974332 0.13185478 -388.66222 0 1190200 -388.66222 -388.66222 0.064571337 0.051712303 0.065137387 0.076864321 -388.66222 0 1190300 -388.66222 -388.66222 4.6864783e-06 1.2380876e-05 -1.2969031e-05 1.464759e-05 -388.66222 0 1190400 -388.66222 -388.66222 2.4284209e-06 2.7334347e-06 3.2786087e-06 1.2732193e-06 -388.66222 0 1190500 -388.66222 -388.66222 -2.569263e-07 -3.157269e-07 -2.7205642e-07 -1.8299559e-07 -388.66222 0 1190600 -388.66222 -388.66222 8.8379251e-10 1.9676967e-09 -2.1466435e-09 2.8303244e-09 -388.66222 0 1190611 -388.66222 -388.66222 2.1159291e-09 1.2359544e-08 -7.1843943e-10 -5.2933171e-09 -388.66222 0 Loop time of 0.55699 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.662216277 -388.662218152 -388.662218152 Force two-norm initial, final = 0.0417552 1.66551e-11 Force max component initial, final = 0.0295793 1.49438e-11 Final line search alpha, max atom move = 1 1.49438e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48148 | 0.48148 | 0.48148 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 3.31 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.13 Other | | 0.05618 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1190611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190611 -388.67882 -388.67882 -50.872863 -40.955997 5.1757199 -116.83831 -388.67882 0 1190700 -388.67928 -388.67928 6.8798919 4.861837 8.8478755 6.9299631 -388.67928 0 1190800 -388.67929 -388.67929 -0.50440227 1.0014877 -1.7738172 -0.74087732 -388.67929 0 1190900 -388.67929 -388.67929 -0.009225771 -0.023984208 -0.016274654 0.012581549 -388.67929 0 1191000 -388.67929 -388.67929 6.8791221e-06 3.0313047e-05 5.9382057e-05 -6.9057738e-05 -388.67929 0 1191100 -388.67929 -388.67929 -4.948538e-07 -5.5135475e-07 -6.1080781e-07 -3.2239885e-07 -388.67929 0 1191200 -388.67929 -388.67929 1.7031302e-08 2.2839465e-08 2.1127058e-08 7.1273822e-09 -388.67929 0 1191247 -388.67929 -388.67929 -7.2288665e-09 -3.8176312e-09 -8.6547576e-09 -9.2142107e-09 -388.67929 0 Loop time of 0.548302 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6788211 -388.679288724 -388.679288724 Force two-norm initial, final = 0.156276 1.79844e-11 Force max component initial, final = 0.141274 1.11417e-11 Final line search alpha, max atom move = 1 1.11417e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42896 | 0.42896 | 0.42896 | 0.0 | 78.23 Neigh | 0.046888 | 0.046888 | 0.046888 | 0.0 | 8.55 Comm | 0.019699 | 0.019699 | 0.019699 | 0.0 | 3.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.05198 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 103 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191247 -388.70666 -388.70666 -86.290779 -103.90709 30.89055 -185.8558 -388.70666 0 1191300 -388.70776 -388.70776 -7.2162941 -10.635184 4.3930862 -15.406784 -388.70776 0 1191400 -388.7078 -388.7078 0.081904137 0.68684062 -0.089187903 -0.3519403 -388.7078 0 1191500 -388.7078 -388.7078 -0.87837518 -0.85639066 1.0622573 -2.8409922 -388.7078 0 1191600 -388.7078 -388.7078 5.2393033 3.9319606 3.6784055 8.1075436 -388.7078 0 1191700 -388.70781 -388.70781 -0.39483564 -0.34933982 -0.4706857 -0.36448141 -388.70781 0 1191800 -388.70781 -388.70781 -0.0038894873 0.014673316 -0.010917265 -0.015424513 -388.70781 0 1191900 -388.70781 -388.70781 -0.00080790859 -0.00072684642 -0.00090486839 -0.00079201096 -388.70781 0 1192000 -388.70781 -388.70781 1.3506185e-06 0.00016546001 0.00014163451 -0.00030304266 -388.70781 0 1192100 -388.70781 -388.70781 -2.7244313e-08 -3.1306439e-08 1.4963096e-07 -2.0005746e-07 -388.70781 0 1192187 -388.70781 -388.70781 4.5214037e-09 2.0640891e-09 5.2350654e-09 6.2650566e-09 -388.70781 0 Loop time of 0.724195 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.706655698 -388.70780548 -388.70780548 Force two-norm initial, final = 0.27299 1.38151e-11 Force max component initial, final = 0.224676 7.57397e-12 Final line search alpha, max atom move = 1 7.57397e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60828 | 0.60828 | 0.60828 | 0.0 | 83.99 Neigh | 0.017881 | 0.017881 | 0.017881 | 0.0 | 2.47 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 3.39 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.12 Other | | 0.07243 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 1192187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192187 -388.74115 -388.74115 -118.2547 -163.45318 45.646657 -236.95757 -388.74115 0 1192200 -388.74255 -388.74255 20.918451 46.297769 17.531991 -1.0744068 -388.74255 0 1192300 -388.74277 -388.74277 -7.7135419 -12.875857 -11.054028 0.78925941 -388.74277 0 1192400 -388.74281 -388.74281 -2.9060115 -5.3836088 -6.360285 3.0258592 -388.74281 0 1192500 -388.74282 -388.74282 -1.4724875 -1.9905664 -2.3016342 -0.12526193 -388.74282 0 1192600 -388.74282 -388.74282 -0.83001864 -0.90723549 -0.69636665 -0.88645377 -388.74282 0 1192700 -388.74282 -388.74282 -0.07727331 0.1871648 -0.3209948 -0.097989939 -388.74282 0 1192800 -388.74282 -388.74282 -0.032326645 -0.035522199 -0.030620442 -0.030837293 -388.74282 0 1192900 -388.74282 -388.74282 0.035828931 0.042529797 0.041338525 0.023618473 -388.74282 0 1193000 -388.74282 -388.74282 0.00014342969 0.00013393188 0.00015478483 0.00014157235 -388.74282 0 1193100 -388.74282 -388.74282 1.0234006e-08 1.1983318e-07 -4.3584844e-08 -4.5546316e-08 -388.74282 0 1193190 -388.74282 -388.74282 4.93787e-09 4.9886315e-09 4.670487e-09 5.1544914e-09 -388.74282 0 Loop time of 0.831578 on 1 procs for 1003 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.741154266 -388.742817101 -388.742817101 Force two-norm initial, final = 0.367864 1.11639e-11 Force max component initial, final = 0.286372 6.22953e-12 Final line search alpha, max atom move = 1 6.22953e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6231 | 0.6231 | 0.6231 | 0.0 | 74.93 Neigh | 0.10382 | 0.10382 | 0.10382 | 0.0 | 12.49 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 3.71 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.07272 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 268 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193190 -388.78187 -388.78187 -187.89666 -224.4482 21.606903 -360.84868 -388.78187 0 1193200 -388.78398 -388.78398 -4.4436257 -22.963538 12.224497 -2.5918358 -388.78398 0 1193300 -388.78484 -388.78484 0.035947765 -7.188253 -3.9183156 11.214412 -388.78484 0 1193400 -388.78486 -388.78486 0.60730584 0.84965364 0.68809012 0.28417377 -388.78486 0 1193500 -388.78486 -388.78486 0.13196347 0.1367411 0.16496756 0.094181756 -388.78486 0 1193571 -388.78486 -388.78486 0.0021632663 0.0020640816 0.0022670801 0.0021586373 -388.78486 0 Loop time of 0.325902 on 1 procs for 381 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 = -388.781868739 -388.784863194 -388.784863194 Force two-norm initial, final = 0.531864 5.07653e-06 Force max component initial, final = 0.43596 2.73708e-06 Final line search alpha, max atom move = 1 2.73708e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25505 | 0.25505 | 0.25505 | 0.0 | 78.26 Neigh | 0.027913 | 0.027913 | 0.027913 | 0.0 | 8.56 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 3.58 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.12 Other | | 0.03082 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 63 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 : 1193571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193571 -388.83534 -388.83534 -263.93149 -244.59877 -14.893191 -532.3025 -388.83534 0 1193600 -388.84009 -388.84009 72.349554 74.265556 118.28475 24.49836 -388.84009 0 1193700 -388.84067 -388.84067 0.25934889 -0.84614256 0.12313747 1.5010518 -388.84067 0 1193800 -388.84068 -388.84068 -1.616964 -2.1358373 -2.6223964 -0.092658334 -388.84068 0 1193900 -388.84068 -388.84068 0.075030715 0.40487492 0.10661396 -0.28639674 -388.84068 0 1194000 -388.84068 -388.84068 -0.012805086 -0.0073118792 -0.017568712 -0.013534667 -388.84068 0 1194099 -388.84068 -388.84068 0.00058322447 -0.0064400792 0.0046586393 0.0035311134 -388.84068 0 Loop time of 0.440634 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835339737 -388.840677274 -388.840677274 Force two-norm initial, final = 0.729153 1.05175e-05 Force max component initial, final = 0.642796 7.77327e-06 Final line search alpha, max atom move = 1 7.77327e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34185 | 0.34185 | 0.34185 | 0.0 | 77.58 Neigh | 0.041656 | 0.041656 | 0.041656 | 0.0 | 9.45 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 3.66 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 Other | | 0.04039 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194099 -388.90855 -388.90855 -283.33608 -162.8435 -33.309156 -653.8556 -388.90855 0 1194100 -388.90876 -388.90876 175.03727 245.03383 321.08728 -41.009311 -388.90876 0 1194200 -388.91552 -388.91552 -12.917124 -17.197505 -8.7228722 -12.830994 -388.91552 0 1194300 -388.9156 -388.9156 0.21458361 4.0914696 -1.92827 -1.5194489 -388.9156 0 1194400 -388.9156 -388.9156 -1.0149226 -0.8964647 -0.98875003 -1.159553 -388.9156 0 1194500 -388.9156 -388.9156 -0.10067339 -0.39117266 0.080048581 0.0091038997 -388.9156 0 1194600 -388.9156 -388.9156 -0.00027757105 -0.00027310747 -0.00028290989 -0.00027669578 -388.9156 0 1194699 -388.9156 -388.9156 6.0106991e-06 6.7798092e-06 4.3933359e-06 6.8589521e-06 -388.9156 0 Loop time of 0.521927 on 1 procs for 600 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 = -388.908551956 -388.915598685 -388.915598685 Force two-norm initial, final = 0.841259 1.34065e-08 Force max component initial, final = 0.789066 8.27871e-09 Final line search alpha, max atom move = 1 8.27871e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40146 | 0.40146 | 0.40146 | 0.0 | 76.92 Neigh | 0.051789 | 0.051789 | 0.051789 | 0.0 | 9.92 Comm | 0.019281 | 0.019281 | 0.019281 | 0.0 | 3.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.04866 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15495 Ave neighs/atom = 133.578 Neighbor list builds = 123 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 : 1194699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194699 -389.00027 -389.00027 -242.68 -43.703804 -11.622386 -672.71382 -389.00027 0 1194700 -389.00053 -389.00053 224.04601 322.45652 338.16724 11.51427 -389.00053 0 1194800 -389.0071 -389.0071 3.3169774 4.2901803 1.8047011 3.8560508 -389.0071 0 1194900 -389.00712 -389.00712 -0.37809148 -1.0900128 0.84308644 -0.88734804 -389.00712 0 1195000 -389.00712 -389.00712 -0.45177495 0.12179574 0.47904256 -1.9561631 -389.00712 0 1195100 -389.00712 -389.00712 -2.6669944 -2.3273594 -3.0219868 -2.6516371 -389.00712 0 1195200 -389.00712 -389.00712 -0.0060486446 -0.0074722489 0.001983683 -0.012657368 -389.00712 0 1195300 -389.00712 -389.00712 -9.9700062e-06 3.1958357e-05 -1.6866639e-05 -4.5001737e-05 -389.00712 0 1195400 -389.00712 -389.00712 -1.8347417e-05 -7.4222717e-06 -2.2620264e-05 -2.4999715e-05 -389.00712 0 1195500 -389.00712 -389.00712 4.5922925e-08 4.3457314e-08 4.3666065e-08 5.0645397e-08 -389.00712 0 1195502 -389.00712 -389.00712 -6.0739437e-09 -1.3956409e-09 -4.8399577e-09 -1.1986232e-08 -389.00712 0 Loop time of 0.664633 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000272204 -389.007121266 -389.007121266 Force two-norm initial, final = 0.845563 1.96156e-11 Force max component initial, final = 0.811297 1.44599e-11 Final line search alpha, max atom move = 1 1.44599e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53656 | 0.53656 | 0.53656 | 0.0 | 80.73 Neigh | 0.039116 | 0.039116 | 0.039116 | 0.0 | 5.89 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 3.51 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.06466 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1195502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195502 -389.10034 -389.10034 -181.17047 44.305879 22.932517 -610.7498 -389.10034 0 1195600 -389.10576 -389.10576 -2.6243633 -1.6375636 -11.652795 5.4172687 -389.10576 0 1195700 -389.10579 -389.10579 0.23685416 -0.84720826 1.2127485 0.34502221 -389.10579 0 1195800 -389.10579 -389.10579 2.1575669 2.9491685 0.83017344 2.6933588 -389.10579 0 1195900 -389.10579 -389.10579 -0.17260803 -0.16303176 -0.18939665 -0.16539568 -389.10579 0 1196000 -389.10579 -389.10579 -0.0011681255 -0.0010243826 -0.00022675734 -0.0022532365 -389.10579 0 1196100 -389.10579 -389.10579 -7.9179084e-06 -9.9119832e-05 1.4609089e-07 7.5220016e-05 -389.10579 0 1196200 -389.10579 -389.10579 -6.6556622e-06 -7.3473944e-06 -4.7607297e-06 -7.8588626e-06 -389.10579 0 1196300 -389.10579 -389.10579 2.4312212e-09 -2.9265706e-09 2.8027952e-09 7.417439e-09 -389.10579 0 1196312 -389.10579 -389.10579 8.768994e-08 1.1067426e-07 7.7045141e-08 7.5350413e-08 -389.10579 0 Loop time of 0.646093 on 1 procs for 810 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 = -389.100335567 -389.105788395 -389.105788395 Force two-norm initial, final = 0.772454 1.86666e-10 Force max component initial, final = 0.736222 1.33337e-10 Final line search alpha, max atom move = 1 1.33337e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51364 | 0.51364 | 0.51364 | 0.0 | 79.50 Neigh | 0.049256 | 0.049256 | 0.049256 | 0.0 | 7.62 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 3.42 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.06019 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196312 -389.197 -389.197 -158.79228 56.183372 17.228489 -549.78869 -389.197 0 1196400 -389.2012 -389.2012 6.367932 13.265072 21.27246 -15.433736 -389.2012 0 1196500 -389.20126 -389.20126 -12.51531 -13.505253 -13.011624 -11.029052 -389.20126 0 1196600 -389.20128 -389.20128 -0.75589636 -1.8156006 -2.1162483 1.6641599 -389.20128 0 1196700 -389.20128 -389.20128 -0.10373991 0.085456458 -0.28190682 -0.11476938 -389.20128 0 1196800 -389.20128 -389.20128 -0.14198314 -0.25823358 -0.3850578 0.21734196 -389.20128 0 1196900 -389.20128 -389.20128 0.0078950523 0.017142216 0.053475571 -0.04693263 -389.20128 0 1197000 -389.20128 -389.20128 0.022691516 -0.10703419 0.05587323 0.1192355 -389.20128 0 1197100 -389.20128 -389.20128 0.00025862633 0.0049143586 0.0023460453 -0.0064845249 -389.20128 0 1197200 -389.20128 -389.20128 1.0999181e-07 9.6819739e-06 1.040863e-05 -1.9760629e-05 -389.20128 0 1197300 -389.20128 -389.20128 7.0287228e-09 3.0281836e-07 3.4977012e-06 -3.7794334e-06 -389.20128 0 1197400 -389.20128 -389.20128 1.2829673e-09 1.6098521e-08 1.1202085e-08 -2.3451704e-08 -389.20128 0 1197500 -389.20128 -389.20128 8.7328825e-10 1.9507353e-10 9.606224e-10 1.4641688e-09 -389.20128 0 1197530 -389.20128 -389.20128 9.8365649e-09 1.1373308e-08 9.5849254e-09 8.5514614e-09 -389.20128 0 Loop time of 1.06696 on 1 procs for 1218 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 = -389.196997565 -389.201278348 -389.201278348 Force two-norm initial, final = 0.697201 2.09793e-11 Force max component initial, final = 0.662544 1.36988e-11 Final line search alpha, max atom move = 1 1.36988e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80992 | 0.80992 | 0.80992 | 0.0 | 75.91 Neigh | 0.1209 | 0.1209 | 0.1209 | 0.0 | 11.33 Comm | 0.037725 | 0.037725 | 0.037725 | 0.0 | 3.54 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.03 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.11 Other | | 0.09696 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 293 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197530 -389.28274 -389.28274 -182.25829 6.7848058 -19.395892 -534.16378 -389.28274 0 1197600 -389.28652 -389.28652 -17.814881 -7.8998126 -37.607804 -7.9370269 -389.28652 0 1197700 -389.28656 -389.28656 0.054670268 -0.1551142 0.018053562 0.30107144 -389.28656 0 1197800 -389.28656 -389.28656 0.14611662 0.11864818 0.11774504 0.20195666 -389.28656 0 1197900 -389.28656 -389.28656 -0.0035145137 0.012510222 -0.01956007 -0.0034936924 -389.28656 0 1198000 -389.28656 -389.28656 -0.00039579425 -0.00036975204 -0.00021633246 -0.00060129825 -389.28656 0 1198100 -389.28656 -389.28656 6.1709694e-07 5.7442019e-07 6.7263247e-07 6.0423816e-07 -389.28656 0 1198200 -389.28656 -389.28656 8.8600648e-10 -1.6039816e-09 1.7330738e-09 2.5289272e-09 -389.28656 0 1198300 -389.28656 -389.28656 6.0097233e-10 -2.0852933e-10 5.6449249e-09 -3.6334786e-09 -389.28656 0 1198400 -389.28656 -389.28656 -8.1117253e-10 -5.1700128e-09 -2.0121088e-09 4.748604e-09 -389.28656 0 1198440 -389.28656 -389.28656 4.680093e-10 6.3654501e-10 5.4089346e-10 2.2658942e-10 -389.28656 0 Loop time of 0.73501 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282740649 -389.286560364 -389.286560364 Force two-norm initial, final = 0.670926 1.40525e-12 Force max component initial, final = 0.643568 7.66522e-13 Final line search alpha, max atom move = 1 7.66522e-13 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60757 | 0.60757 | 0.60757 | 0.0 | 82.66 Neigh | 0.028393 | 0.028393 | 0.028393 | 0.0 | 3.86 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 3.28 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.07385 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 71 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 : 1198440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198440 -389.35415 -389.35415 -207.13215 -56.252391 -49.829084 -515.31499 -389.35415 0 1198500 -389.35727 -389.35727 -15.366494 -11.774216 -31.161242 -3.1640227 -389.35727 0 1198600 -389.35747 -389.35747 5.2774539 7.2382218 1.6624635 6.9316764 -389.35747 0 1198700 -389.35748 -389.35748 0.48986936 0.47372928 0.42274038 0.57313841 -389.35748 0 1198800 -389.35748 -389.35748 0.1601197 -0.35354234 -0.26705986 1.1009613 -389.35748 0 1198845 -389.35748 -389.35748 -0.065353539 -0.064672082 -0.076234424 -0.055154111 -389.35748 0 Loop time of 0.361466 on 1 procs for 405 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 = -389.354148693 -389.357478981 -389.357478981 Force two-norm initial, final = 0.648861 0.000148624 Force max component initial, final = 0.620698 9.17887e-05 Final line search alpha, max atom move = 1 9.17887e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27054 | 0.27054 | 0.27054 | 0.0 | 74.84 Neigh | 0.045662 | 0.045662 | 0.045662 | 0.0 | 12.63 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 3.57 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.0319 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 104 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 : 1198845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198845 -389.40793 -389.40793 -211.43711 -110.04126 -71.297586 -452.97247 -389.40793 0 1198900 -389.41029 -389.41029 -52.977205 -62.391375 -25.214686 -71.325554 -389.41029 0 1199000 -389.41036 -389.41036 -0.14863225 0.037974085 -0.18612261 -0.29774824 -389.41036 0 1199100 -389.41036 -389.41036 -0.14805247 -0.17830373 -0.1212472 -0.14460647 -389.41036 0 1199200 -389.41036 -389.41036 0.0055868885 0.0041068121 0.0011339604 0.011519893 -389.41036 0 1199300 -389.41036 -389.41036 -0.00074595833 -0.00075633699 -0.00074821184 -0.00073332616 -389.41036 0 1199400 -389.41036 -389.41036 -2.068556e-06 -1.9908959e-06 -1.8010817e-06 -2.4136906e-06 -389.41036 0 1199500 -389.41036 -389.41036 7.6536253e-09 7.714318e-09 7.9584457e-09 7.2881123e-09 -389.41036 0 1199508 -389.41036 -389.41036 -5.3724614e-09 -1.7484959e-09 -6.2805558e-09 -8.0883324e-09 -389.41036 0 Loop time of 0.526642 on 1 procs for 663 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 = -389.407929492 -389.410364279 -389.410364279 Force two-norm initial, final = 0.583282 1.64866e-11 Force max component initial, final = 0.545443 9.74157e-12 Final line search alpha, max atom move = 1 9.74157e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43584 | 0.43584 | 0.43584 | 0.0 | 82.76 Neigh | 0.02106 | 0.02106 | 0.02106 | 0.0 | 4.00 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 3.28 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.12 Other | | 0.05168 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1199508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199508 -389.44047 -389.44047 -178.75617 -147.04732 -84.663531 -304.55765 -389.44047 0 1199600 -389.44152 -389.44152 -6.4748715 -11.099257 -20.954328 12.62897 -389.44152 0 1199700 -389.44153 -389.44153 -0.85803443 -0.6465507 -1.1584734 -0.76907919 -389.44153 0 1199800 -389.44153 -389.44153 -0.14336885 -0.27836119 -0.53301738 0.38127201 -389.44153 0 1199900 -389.44153 -389.44153 0.018949166 0.040855895 -0.03840026 0.054391864 -389.44153 0 1199932 -389.44153 -389.44153 -0.0044311725 -0.0031394803 -0.0086324653 -0.0015215719 -389.44153 0 Loop time of 0.378314 on 1 procs for 424 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 = -389.440471466 -389.441532792 -389.441532792 Force two-norm initial, final = 0.428255 1.17687e-05 Force max component initial, final = 0.366618 1.03884e-05 Final line search alpha, max atom move = 1 1.03884e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27887 | 0.27887 | 0.27887 | 0.0 | 73.71 Neigh | 0.051946 | 0.051946 | 0.051946 | 0.0 | 13.73 Comm | 0.013576 | 0.013576 | 0.013576 | 0.0 | 3.59 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.11 Other | | 0.03339 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 123 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 : 1199932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199932 -389.44834 -389.44834 -87.735923 -149.28665 -64.954438 -48.966683 -389.44834 0 1200000 -389.44836 -389.44836 -0.071429347 0.22634552 -0.15072883 -0.28990473 -389.44836 0 1200100 -389.44836 -389.44836 0.0069218686 0.0061229439 0.0069004088 0.0077422531 -389.44836 0 1200200 -389.44836 -389.44836 -1.9570673e-05 -3.9338227e-05 5.5061472e-05 -7.4435266e-05 -389.44836 0 1200300 -389.44836 -389.44836 0.00060525581 0.00060292121 0.00062705328 0.00058579294 -389.44836 0 1200400 -389.44836 -389.44836 5.5536267e-07 5.7225846e-07 4.3442938e-07 6.5940018e-07 -389.44836 0 1200500 -389.44836 -389.44836 8.3481194e-09 -1.059162e-08 -1.0989849e-08 4.6625827e-08 -389.44836 0 1200538 -389.44836 -389.44836 -1.2833352e-09 -2.5118889e-09 -5.9501593e-10 -7.4310083e-10 -389.44836 0 Loop time of 0.465338 on 1 procs for 606 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 = -389.448341751 -389.448364399 -389.448364399 Force two-norm initial, final = 0.204685 4.62457e-12 Force max component initial, final = 0.179662 3.02306e-12 Final line search alpha, max atom move = 1 3.02306e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39957 | 0.39957 | 0.39957 | 0.0 | 85.87 Neigh | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 0.62 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 3.14 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.04758 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1200538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200538 -389.43126 -389.43126 13.630681 -105.93844 -17.864088 164.69457 -389.43126 0 1200600 -389.43169 -389.43169 14.525266 15.789586 17.493533 10.292678 -389.43169 0 1200700 -389.43169 -389.43169 -0.6358294 -0.70501637 -0.66265159 -0.53982024 -389.43169 0 1200800 -389.43169 -389.43169 -0.34803943 -0.43340857 -0.29368144 -0.31702828 -389.43169 0 1200900 -389.43169 -389.43169 -0.018950385 0.015501989 -0.10442535 0.032072209 -389.43169 0 1201000 -389.43169 -389.43169 -0.00012891172 0.0044723031 -0.0069507074 0.0020916692 -389.43169 0 1201100 -389.43169 -389.43169 2.6159515e-05 2.3774765e-05 2.393564e-05 3.076814e-05 -389.43169 0 1201200 -389.43169 -389.43169 5.3262411e-08 2.9833185e-08 5.9924346e-08 7.0029702e-08 -389.43169 0 1201300 -389.43169 -389.43169 4.6251652e-10 8.2765624e-09 -5.0839589e-09 -1.805054e-09 -389.43169 0 1201317 -389.43169 -389.43169 1.351243e-10 -7.8007799e-10 -4.2706918e-10 1.6125201e-09 -389.43169 0 Loop time of 0.594018 on 1 procs for 779 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 = -389.431262587 -389.43169345 -389.43169345 Force two-norm initial, final = 0.245906 3.10602e-12 Force max component initial, final = 0.198183 1.94e-12 Final line search alpha, max atom move = 1 1.94e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50089 | 0.50089 | 0.50089 | 0.0 | 84.32 Neigh | 0.014013 | 0.014013 | 0.014013 | 0.0 | 2.36 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 3.20 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.12 Other | | 0.05924 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1201317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201317 -389.395 -389.395 96.350085 -36.942527 27.258898 298.73388 -389.395 0 1201400 -389.39625 -389.39625 0.18601385 -9.7002325 7.0993022 3.1589718 -389.39625 0 1201500 -389.39625 -389.39625 -0.0060401094 0.07859478 -0.045041726 -0.051673383 -389.39625 0 1201600 -389.39625 -389.39625 -0.00035358022 0.0072426875 -0.0017696295 -0.0065337987 -389.39625 0 1201700 -389.39625 -389.39625 3.7398456e-08 -9.3481416e-07 -1.21446e-06 2.2614695e-06 -389.39625 0 1201761 -389.39625 -389.39625 1.7218531e-08 2.3502618e-08 2.4057592e-08 4.0953841e-09 -389.39625 0 Loop time of 0.345464 on 1 procs for 444 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 = -389.394999243 -389.396247479 -389.396247479 Force two-norm initial, final = 0.382905 5.38447e-11 Force max component initial, final = 0.359485 2.89542e-11 Final line search alpha, max atom move = 1 2.89542e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28273 | 0.28273 | 0.28273 | 0.0 | 81.84 Neigh | 0.016502 | 0.016502 | 0.016502 | 0.0 | 4.78 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.37 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.13 Other | | 0.03405 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1201761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201761 -389.34543 -389.34543 124.46409 0.93208035 39.796568 332.66363 -389.34543 0 1201800 -389.3471 -389.3471 0.5779871 1.8232509 5.1765913 -5.2658808 -389.3471 0 1201900 -389.34714 -389.34714 1.067871 -1.6661363 3.3090759 1.5606734 -389.34714 0 1202000 -389.34714 -389.34714 0.019410893 -0.011555439 0.8342304 -0.76444229 -389.34714 0 1202100 -389.34714 -389.34714 -0.064403268 -0.16994089 -0.0018542186 -0.0214147 -389.34714 0 1202176 -389.34714 -389.34714 -0.00078135674 -0.00078369686 -0.00077723535 -0.000783138 -389.34714 0 Loop time of 0.344464 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345431209 -389.347144882 -389.347144882 Force two-norm initial, final = 0.429633 1.89324e-06 Force max component initial, final = 0.400361 9.4342e-07 Final line search alpha, max atom move = 1 9.4342e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27393 | 0.27393 | 0.27393 | 0.0 | 79.52 Neigh | 0.025982 | 0.025982 | 0.025982 | 0.0 | 7.54 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 3.40 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.11 Other | | 0.03236 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1202176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202176 -389.28724 -389.28724 104.19079 -22.581819 24.145992 311.00821 -389.28724 0 1202200 -389.28893 -389.28893 7.9971143 4.7467705 3.8712157 15.373357 -389.28893 0 1202300 -389.28899 -389.28899 1.7983413 2.8373963 1.4995359 1.0580918 -389.28899 0 1202400 -389.28899 -389.28899 0.90475801 1.3168367 0.393676 1.0037613 -389.28899 0 1202500 -389.28899 -389.28899 0.15997845 0.091421193 0.14405286 0.24446131 -389.28899 0 1202600 -389.28899 -389.28899 2.6845486e-05 -0.00017867729 -7.6108367e-05 0.00033532212 -389.28899 0 1202700 -389.28899 -389.28899 1.5192008e-05 1.3516202e-05 1.7496645e-05 1.4563179e-05 -389.28899 0 1202756 -389.28899 -389.28899 6.4867899e-08 9.0064973e-08 6.9254591e-08 3.5284133e-08 -389.28899 0 Loop time of 0.484799 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28723521 -389.288992085 -389.288992085 Force two-norm initial, final = 0.407277 2.93207e-10 Force max component initial, final = 0.374352 1.08432e-10 Final line search alpha, max atom move = 1 1.08432e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39906 | 0.39906 | 0.39906 | 0.0 | 82.31 Neigh | 0.021116 | 0.021116 | 0.021116 | 0.0 | 4.36 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 3.26 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.12 Other | | 0.04808 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 51 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 : 1202756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202756 -389.22585 -389.22585 106.49684 -5.0604612 8.6381409 315.91285 -389.22585 0 1202800 -389.22756 -389.22756 -2.4554269 2.7364444 -5.393389 -4.7093362 -389.22756 0 1202900 -389.22759 -389.22759 -0.32985439 -0.55264452 -0.20402284 -0.2328958 -389.22759 0 1203000 -389.22759 -389.22759 0.034700474 -0.06249668 0.059153076 0.10744503 -389.22759 0 1203100 -389.22759 -389.22759 0.00054697453 0.012256677 0.0017163519 -0.012332105 -389.22759 0 1203200 -389.22759 -389.22759 1.2290339e-05 7.2481273e-05 -5.2316903e-05 1.6706649e-05 -389.22759 0 1203240 -389.22759 -389.22759 9.2637942e-07 8.0223649e-06 -4.0267124e-06 -1.2165142e-06 -389.22759 0 Loop time of 0.395053 on 1 procs for 484 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 = -389.225850357 -389.227590669 -389.227590669 Force two-norm initial, final = 0.409564 1.20563e-08 Force max component initial, final = 0.380302 9.65918e-09 Final line search alpha, max atom move = 1 9.65918e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31871 | 0.31871 | 0.31871 | 0.0 | 80.67 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 6.11 Comm | 0.013629 | 0.013629 | 0.013629 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.11 Other | | 0.03804 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1203240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203240 -389.16854 -389.16854 155.45933 101.48319 -5.9378362 370.83263 -389.16854 0 1203300 -389.17031 -389.17031 -4.3057948 -4.0998707 -4.8875477 -3.9299661 -389.17031 0 1203400 -389.17033 -389.17033 0.077844132 -0.32140449 0.24515687 0.30978002 -389.17033 0 1203500 -389.17033 -389.17033 0.34450368 0.32079135 0.52618839 0.1865313 -389.17033 0 1203600 -389.17033 -389.17033 0.0080865303 0.0056188135 0.01983002 -0.0011892421 -389.17033 0 1203700 -389.17033 -389.17033 -0.003370502 -0.0056076265 0.0079545812 -0.012458461 -389.17033 0 1203800 -389.17033 -389.17033 -1.4091506e-06 -3.482934e-05 -5.3810011e-05 8.4411899e-05 -389.17033 0 1203900 -389.17033 -389.17033 9.5897033e-08 4.0347954e-06 2.2256493e-06 -5.9727535e-06 -389.17033 0 1204000 -389.17033 -389.17033 -1.136547e-07 -2.626687e-07 -1.6320684e-08 -6.1974721e-08 -389.17033 0 1204100 -389.17033 -389.17033 -2.1035668e-09 -7.9507896e-11 -2.7755363e-09 -3.4556562e-09 -389.17033 0 1204180 -389.17033 -389.17033 1.881889e-09 9.0445713e-09 -4.0243003e-11 -3.3586612e-09 -389.17033 0 Loop time of 0.762629 on 1 procs for 940 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 = -389.168538614 -389.170331139 -389.170331139 Force two-norm initial, final = 0.484487 1.18356e-11 Force max component initial, final = 0.446476 1.08907e-11 Final line search alpha, max atom move = 1 1.08907e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6359 | 0.6359 | 0.6359 | 0.0 | 83.38 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 3.21 Comm | 0.024766 | 0.024766 | 0.024766 | 0.0 | 3.25 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.12 Other | | 0.07635 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1204180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204180 -389.12006 -389.12006 156.97939 129.52885 -18.412505 359.82182 -389.12006 0 1204200 -389.12117 -389.12117 -2.3252771 -0.64460352 -1.4963036 -4.8349242 -389.12117 0 1204300 -389.12133 -389.12133 0.085030616 0.35482847 0.14875894 -0.24849555 -389.12133 0 1204400 -389.12133 -389.12133 0.30655021 0.26395138 -0.181282 0.83698125 -389.12133 0 1204500 -389.12133 -389.12133 0.15395207 0.32204508 0.14816378 -0.0083526562 -389.12133 0 1204600 -389.12133 -389.12133 0.0049813098 0.0015225585 0.011484432 0.0019369393 -389.12133 0 1204620 -389.12133 -389.12133 0.093460496 0.10236724 0.090311839 0.087702406 -389.12133 0 Loop time of 0.348188 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120062388 -389.121328068 -389.121328068 Force two-norm initial, final = 0.473222 0.000195768 Force max component initial, final = 0.433311 0.000123284 Final line search alpha, max atom move = 1 0.000123284 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28348 | 0.28348 | 0.28348 | 0.0 | 81.42 Neigh | 0.019644 | 0.019644 | 0.019644 | 0.0 | 5.64 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 3.30 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.12 Other | | 0.03305 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1204620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204620 -389.08264 -389.08264 142.14734 104.84754 -4.4846806 326.07914 -389.08264 0 1204700 -389.0834 -389.0834 -10.257919 -11.643818 -11.337992 -7.7919471 -389.0834 0 1204800 -389.08342 -389.08342 1.8014588 3.9950599 2.6252322 -1.2159159 -389.08342 0 1204900 -389.08342 -389.08342 1.4010687 0.47203721 1.7821662 1.9490025 -389.08342 0 1205000 -389.08342 -389.08342 -0.4399426 -0.87642636 -0.21143313 -0.23196831 -389.08342 0 1205100 -389.08342 -389.08342 -0.0070408505 -0.0062058094 -0.010203537 -0.0047132054 -389.08342 0 1205200 -389.08342 -389.08342 -0.0019056701 0.00034528068 -0.0026227492 -0.0034395417 -389.08342 0 1205300 -389.08342 -389.08342 -4.1721078e-06 -2.2917152e-05 1.3397748e-05 -2.99692e-06 -389.08342 0 1205400 -389.08342 -389.08342 -1.3948448e-09 2.6848479e-08 -5.4981757e-08 2.3948744e-08 -389.08342 0 1205500 -389.08342 -389.08342 -8.8441616e-10 -3.4802334e-10 -1.4852699e-09 -8.1995524e-10 -389.08342 0 1205586 -389.08342 -389.08342 -4.7232929e-09 -1.267619e-08 -6.4344828e-09 4.9407944e-09 -389.08342 0 Loop time of 0.760204 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082641192 -389.083419132 -389.083419132 Force two-norm initial, final = 0.418571 1.83776e-11 Force max component initial, final = 0.392763 1.52701e-11 Final line search alpha, max atom move = 1 1.52701e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63675 | 0.63675 | 0.63675 | 0.0 | 83.76 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 2.95 Comm | 0.024616 | 0.024616 | 0.024616 | 0.0 | 3.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.12 Other | | 0.07531 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1205586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205586 -389.05778 -389.05778 137.3391 91.401837 12.588933 308.02653 -389.05778 0 1205600 -389.05818 -389.05818 -42.496512 -39.809121 -26.558368 -61.122048 -389.05818 0 1205700 -389.05832 -389.05832 -0.77658247 -0.034319436 -0.98622103 -1.309207 -389.05832 0 1205800 -389.05832 -389.05832 -0.75302365 -0.93590454 0.37183427 -1.6950007 -389.05832 0 1205900 -389.05832 -389.05832 -0.8121986 -0.59959423 -0.78252522 -1.0544763 -389.05832 0 1206000 -389.05832 -389.05832 0.021253375 0.017171813 0.016599695 0.029988617 -389.05832 0 1206011 -389.05832 -389.05832 -0.072797951 -0.02380355 -0.049661436 -0.14492887 -389.05832 0 Loop time of 0.327002 on 1 procs for 425 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 = -389.057781146 -389.058320985 -389.058320985 Force two-norm initial, final = 0.390388 0.000191623 Force max component initial, final = 0.371093 0.000174584 Final line search alpha, max atom move = 1 0.000174584 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26505 | 0.26505 | 0.26505 | 0.0 | 81.05 Neigh | 0.020339 | 0.020339 | 0.020339 | 0.0 | 6.22 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 3.30 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.11 Other | | 0.03035 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1206011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206011 -389.04362 -389.04362 147.35059 85.00694 25.049751 331.99509 -389.04362 0 1206100 -389.04419 -389.04419 -11.812293 1.9192271 -14.628228 -22.727879 -389.04419 0 1206200 -389.04419 -389.04419 -0.47605529 -0.34372865 -1.1994818 0.11504454 -389.04419 0 1206300 -389.04419 -389.04419 -0.12545566 0.012125698 -0.077091477 -0.31140119 -389.04419 0 1206400 -389.04419 -389.04419 0.0025282041 0.0081776268 -0.0011198445 0.00052683005 -389.04419 0 1206500 -389.04419 -389.04419 -0.00031565627 -0.00033889258 -0.00043749099 -0.00017058523 -389.04419 0 1206582 -389.04419 -389.04419 2.6457236e-05 2.6285677e-05 3.0641795e-05 2.2444236e-05 -389.04419 0 Loop time of 0.439938 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043621914 -389.044192301 -389.044192301 Force two-norm initial, final = 0.416276 5.61385e-08 Force max component initial, final = 0.400043 3.69351e-08 Final line search alpha, max atom move = 1 3.69351e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35917 | 0.35917 | 0.35917 | 0.0 | 81.64 Neigh | 0.021638 | 0.021638 | 0.021638 | 0.0 | 4.92 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 3.44 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.04338 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 54 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 : 1206582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206582 -389.03969 -389.03969 147.9895 59.872027 35.702025 348.39445 -389.03969 0 1206600 -389.04015 -389.04015 -53.580694 -75.442631 -6.8672811 -78.43217 -389.04015 0 1206700 -389.0403 -389.0403 8.1407627 13.151045 -6.6942271 17.96547 -389.0403 0 1206800 -389.04031 -389.04031 0.074821179 0.11085377 -0.18638106 0.29999082 -389.04031 0 1206900 -389.04031 -389.04031 0.17142551 0.23371972 0.15823821 0.12231859 -389.04031 0 1207000 -389.04031 -389.04031 -0.018932272 -0.019055113 -0.022644759 -0.015096943 -389.04031 0 1207100 -389.04031 -389.04031 -2.2714924e-05 -2.7608229e-05 -3.4411451e-05 -6.1250913e-06 -389.04031 0 1207200 -389.04031 -389.04031 -1.752553e-07 -1.5639282e-07 -2.3039914e-07 -1.3897393e-07 -389.04031 0 1207300 -389.04031 -389.04031 4.5815972e-09 -1.2467633e-08 -8.3729785e-09 3.4585403e-08 -389.04031 0 1207314 -389.04031 -389.04031 -1.656703e-09 1.1584704e-09 -3.0584755e-09 -3.0701039e-09 -389.04031 0 Loop time of 0.596088 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039692832 -389.040307183 -389.040307183 Force two-norm initial, final = 0.430254 6.2934e-12 Force max component initial, final = 0.419888 3.69956e-12 Final line search alpha, max atom move = 1 3.69956e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48121 | 0.48121 | 0.48121 | 0.0 | 80.73 Neigh | 0.035685 | 0.035685 | 0.035685 | 0.0 | 5.99 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 3.50 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.11 Other | | 0.05748 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207314 -389.0474 -389.0474 142.64883 46.249782 51.075813 330.62089 -389.0474 0 1207400 -389.04793 -389.04793 3.8206642 11.819662 1.2453976 -1.6030669 -389.04793 0 1207500 -389.04795 -389.04795 5.0925276 5.372582 3.7701354 6.1348655 -389.04795 0 1207600 -389.04795 -389.04795 -0.029865926 -0.034189504 -0.020954357 -0.034453917 -389.04795 0 1207700 -389.04795 -389.04795 -0.0059642089 -0.0063938725 -0.0056858981 -0.0058128561 -389.04795 0 1207773 -389.04795 -389.04795 -1.4027839e-06 8.4994644e-06 3.1954566e-06 -1.5903273e-05 -389.04795 0 Loop time of 0.360367 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047397476 -389.047952532 -389.047952532 Force two-norm initial, final = 0.408822 2.59447e-08 Force max component initial, final = 0.398549 1.9168e-08 Final line search alpha, max atom move = 1 1.9168e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29393 | 0.29393 | 0.29393 | 0.0 | 81.57 Neigh | 0.018868 | 0.018868 | 0.018868 | 0.0 | 5.24 Comm | 0.012541 | 0.012541 | 0.012541 | 0.0 | 3.48 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.12 Other | | 0.03451 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1207773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207773 -389.06744 -389.06744 85.970223 -36.161029 70.500289 223.57141 -389.06744 0 1207800 -389.06766 -389.06766 -39.805876 -29.977994 -44.345509 -45.094125 -389.06766 0 1207900 -389.0677 -389.0677 -0.76038907 -0.77562063 -0.77833262 -0.72721398 -389.0677 0 1208000 -389.0677 -389.0677 0.41080871 0.51116014 0.45297748 0.26828852 -389.0677 0 1208100 -389.0677 -389.0677 -0.029217656 -0.039350783 -0.038853994 -0.0094481899 -389.0677 0 1208200 -389.0677 -389.0677 -0.00030115112 -0.0017543809 0.002221213 -0.0013702855 -389.0677 0 1208223 -389.0677 -389.0677 0.00026733217 0.00036942671 0.00010906726 0.00032350256 -389.0677 0 Loop time of 0.359296 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.067435727 -389.067695558 -389.067695558 Force two-norm initial, final = 0.288058 6.23506e-07 Force max component initial, final = 0.269561 4.45538e-07 Final line search alpha, max atom move = 1 4.45538e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2868 | 0.2868 | 0.2868 | 0.0 | 79.82 Neigh | 0.025473 | 0.025473 | 0.025473 | 0.0 | 7.09 Comm | 0.012724 | 0.012724 | 0.012724 | 0.0 | 3.54 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.12 Other | | 0.03377 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1208223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208223 -389.09607 -389.09607 26.321558 -113.44739 89.100213 103.31185 -389.09607 0 1208300 -389.09634 -389.09634 0.074928563 -0.20058071 0.21581601 0.20955038 -389.09634 0 1208400 -389.09634 -389.09634 0.074779385 0.13699522 -0.20091501 0.28825794 -389.09634 0 1208500 -389.09634 -389.09634 0.00023536421 0.00040617827 -0.00010155411 0.00040146848 -389.09634 0 1208600 -389.09634 -389.09634 4.3871138e-06 -1.7545412e-05 9.3533853e-06 2.1353368e-05 -389.09634 0 1208700 -389.09634 -389.09634 -1.3873109e-08 -3.9626837e-08 -4.5742804e-09 2.5817894e-09 -389.09634 0 1208764 -389.09634 -389.09634 2.1640759e-09 9.3249836e-10 3.5756641e-09 1.9840653e-09 -389.09634 0 Loop time of 0.427057 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096074195 -389.096341334 -389.096341334 Force two-norm initial, final = 0.222049 5.57557e-12 Force max component initial, final = 0.1368 4.31126e-12 Final line search alpha, max atom move = 1 4.31126e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36202 | 0.36202 | 0.36202 | 0.0 | 84.77 Neigh | 0.0059242 | 0.0059242 | 0.0059242 | 0.0 | 1.39 Comm | 0.014463 | 0.014463 | 0.014463 | 0.0 | 3.39 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.12 Other | | 0.04402 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1208764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208764 -389.13091 -389.13091 -8.8137678 -130.83711 102.38118 2.0146263 -389.13091 0 1208800 -389.13145 -389.13145 0.56012014 -0.037021613 2.4227339 -0.70535185 -389.13145 0 1208900 -389.13145 -389.13145 0.38754959 1.0925138 0.40146756 -0.33133265 -389.13145 0 1209000 -389.13145 -389.13145 0.031940017 -0.016235924 0.057271132 0.054784843 -389.13145 0 1209100 -389.13145 -389.13145 -0.0019781844 0.0036762609 -0.016519102 0.0069082877 -389.13145 0 1209153 -389.13145 -389.13145 0.01859441 0.015687048 0.021160068 0.018936114 -389.13145 0 Loop time of 0.29319 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130914479 -389.131448671 -389.131448671 Force two-norm initial, final = 0.21742 3.96418e-05 Force max component initial, final = 0.157773 2.55102e-05 Final line search alpha, max atom move = 1 2.55102e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24751 | 0.24751 | 0.24751 | 0.0 | 84.42 Neigh | 0.0061901 | 0.0061901 | 0.0061901 | 0.0 | 2.11 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 3.43 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.12 Other | | 0.029 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1209153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209153 -389.17093 -389.17093 -52.480164 -131.99014 89.450162 -114.90051 -389.17093 0 1209200 -389.17202 -389.17202 -0.6877257 -1.3840373 -0.43369582 -0.24544402 -389.17202 0 1209300 -389.17203 -389.17203 -0.36609518 -0.32568818 -0.65912737 -0.11346998 -389.17203 0 1209400 -389.17203 -389.17203 -0.1415265 -0.025799428 -0.1442338 -0.25454627 -389.17203 0 1209500 -389.17203 -389.17203 0.032171832 0.16861972 0.039387717 -0.11149194 -389.17203 0 1209558 -389.17203 -389.17203 0.0014254131 0.0042301044 -0.004386514 0.0044326489 -389.17203 0 Loop time of 0.328064 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170932283 -389.172031154 -389.172031154 Force two-norm initial, final = 0.26186 2.11595e-05 Force max component initial, final = 0.159156 5.34507e-06 Final line search alpha, max atom move = 1 5.34507e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26771 | 0.26771 | 0.26771 | 0.0 | 81.60 Neigh | 0.016109 | 0.016109 | 0.016109 | 0.0 | 4.91 Comm | 0.011394 | 0.011394 | 0.011394 | 0.0 | 3.47 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.12 Other | | 0.03238 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1209558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209558 -389.21432 -389.21432 -71.360253 -96.220116 57.367897 -175.22854 -389.21432 0 1209600 -389.21553 -389.21553 -39.078984 -41.776884 -40.071192 -35.388874 -389.21553 0 1209700 -389.21557 -389.21557 -0.14261378 -2.044306 -0.89871173 2.5151764 -389.21557 0 1209800 -389.21557 -389.21557 -0.30333775 -0.5391279 -0.49628464 0.12539928 -389.21557 0 1209900 -389.21557 -389.21557 -0.68972819 -0.68546725 -0.61513909 -0.76857823 -389.21557 0 1210000 -389.21557 -389.21557 -9.3032352e-05 -0.0090283527 0.00099900196 0.0077502537 -389.21557 0 1210100 -389.21557 -389.21557 0.00021085937 0.00036178933 -0.00018974793 0.00046053672 -389.21557 0 1210200 -389.21557 -389.21557 -1.4292028e-06 -5.2271062e-05 -6.2446921e-05 0.00011043037 -389.21557 0 1210300 -389.21557 -389.21557 1.3624703e-08 -4.0206852e-07 -2.1346704e-07 6.5640966e-07 -389.21557 0 1210400 -389.21557 -389.21557 4.103658e-09 -1.1781113e-08 1.618698e-08 7.9051069e-09 -389.21557 0 1210500 -389.21557 -389.21557 -9.650115e-09 -1.903811e-08 -3.0992627e-09 -6.8129722e-09 -389.21557 0 1210521 -389.21557 -389.21557 -3.2440207e-09 -4.2982556e-09 -2.5802108e-09 -2.8535956e-09 -389.21557 0 Loop time of 0.784891 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214318106 -389.215569265 -389.215569265 Force two-norm initial, final = 0.274725 7.17943e-12 Force max component initial, final = 0.211268 5.18209e-12 Final line search alpha, max atom move = 1 5.18209e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63253 | 0.63253 | 0.63253 | 0.0 | 80.59 Neigh | 0.046681 | 0.046681 | 0.046681 | 0.0 | 5.95 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 3.55 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.12 Other | | 0.07669 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 110 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 : 1210521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210521 -389.25699 -389.25699 -85.655118 -65.295927 22.165929 -213.83535 -389.25699 0 1210600 -389.25815 -389.25815 -1.1054172 -0.88292386 -0.50033395 -1.9329938 -389.25815 0 1210700 -389.25816 -389.25816 -1.1105156 -0.46136641 -1.7933929 -1.0767875 -389.25816 0 1210800 -389.25816 -389.25816 -0.084344625 0.0014350266 -0.16271596 -0.091752941 -389.25816 0 1210900 -389.25816 -389.25816 0.00029967263 0.0067129812 -0.0071171803 0.001303217 -389.25816 0 1210950 -389.25816 -389.25816 2.66454e-07 9.6726578e-07 6.1825127e-07 -7.8615505e-07 -389.25816 0 Loop time of 0.330628 on 1 procs for 429 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 = -389.256990517 -389.258160664 -389.258160664 Force two-norm initial, final = 0.288581 1.54065e-08 Force max component initial, final = 0.257776 2.99731e-09 Final line search alpha, max atom move = 1 2.99731e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 82.38 Neigh | 0.013724 | 0.013724 | 0.013724 | 0.0 | 4.15 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 3.36 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.13 Other | | 0.03296 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 33 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 : 1210950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210950 -389.29498 -389.29498 -68.717521 4.8586194 7.0489898 -218.06017 -389.29498 0 1211000 -389.29579 -389.29579 8.9481165 8.9787989 3.450614 14.414937 -389.29579 0 1211100 -389.29582 -389.29582 -1.0095967 -1.1746824 -1.0318661 -0.8222416 -389.29582 0 1211200 -389.29582 -389.29582 -0.35757494 -0.026358984 0.074502013 -1.1208679 -389.29582 0 1211300 -389.29582 -389.29582 -0.19343365 -0.46385858 -0.024204311 -0.092238058 -389.29582 0 1211400 -389.29582 -389.29582 -0.00040338358 0.0024851165 -0.00081392468 -0.0028813425 -389.29582 0 1211427 -389.29582 -389.29582 0.0007848334 0.00092527289 0.0029632506 -0.0015340232 -389.29582 0 Loop time of 0.383662 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29497652 -389.29581741 -389.29581741 Force two-norm initial, final = 0.273476 4.56382e-06 Force max component initial, final = 0.262822 3.57065e-06 Final line search alpha, max atom move = 1 3.57065e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31264 | 0.31264 | 0.31264 | 0.0 | 81.49 Neigh | 0.019228 | 0.019228 | 0.019228 | 0.0 | 5.01 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 3.37 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.12 Other | | 0.03832 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 49 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 : 1211427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211427 -389.32308 -389.32308 -27.203911 93.878701 8.9783275 -184.46876 -389.32308 0 1211500 -389.32346 -389.32346 1.3361391 -7.3676091 -7.9014515 19.277478 -389.32346 0 1211600 -389.32347 -389.32347 0.8031103 0.70386812 0.92459197 0.78087082 -389.32347 0 1211700 -389.32347 -389.32347 0.7387013 1.1557845 -0.3134294 1.3737488 -389.32347 0 1211800 -389.32347 -389.32347 -0.00042555471 -0.022580479 0.0055154968 0.015788318 -389.32347 0 1211900 -389.32347 -389.32347 -0.0090068618 -0.0089819397 -0.012222037 -0.0058166084 -389.32347 0 1211953 -389.32347 -389.32347 -0.0015078896 0.00047628909 0.0020108539 -0.0070108118 -389.32347 0 Loop time of 0.432221 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 = -389.323084037 -389.323473557 -389.323473557 Force two-norm initial, final = 0.252926 8.90638e-06 Force max component initial, final = 0.222301 8.45068e-06 Final line search alpha, max atom move = 1 8.45068e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33783 | 0.33783 | 0.33783 | 0.0 | 78.16 Neigh | 0.037954 | 0.037954 | 0.037954 | 0.0 | 8.78 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.49 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.12 Other | | 0.04073 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1211953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211953 -389.33611 -389.33611 0.38930371 141.48214 13.595459 -153.90969 -389.33611 0 1212000 -389.33626 -389.33626 4.9931626 0.51125787 16.459652 -1.9914224 -389.33626 0 1212100 -389.33628 -389.33628 -3.3996761 -4.1179816 -1.9006918 -4.1803547 -389.33628 0 1212200 -389.33628 -389.33628 -1.2307732 -1.6728261 -1.4832717 -0.53622173 -389.33628 0 1212300 -389.33628 -389.33628 -0.11977202 -0.26834215 0.16381387 -0.25478778 -389.33628 0 1212400 -389.33628 -389.33628 -0.014513635 -0.01695719 -0.0134662 -0.013117516 -389.33628 0 1212500 -389.33628 -389.33628 -7.1016351e-06 -9.9747081e-08 -1.1536013e-05 -9.669145e-06 -389.33628 0 1212600 -389.33628 -389.33628 -3.7391881e-07 1.5582306e-06 -1.7417266e-06 -9.3826047e-07 -389.33628 0 1212700 -389.33628 -389.33628 5.7497352e-09 8.406359e-08 -2.6759169e-08 -4.0055216e-08 -389.33628 0 1212723 -389.33628 -389.33628 2.3501713e-08 2.403954e-08 2.0618172e-08 2.5847426e-08 -389.33628 0 Loop time of 0.573133 on 1 procs for 770 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 = -389.336114199 -389.336281669 -389.336281669 Force two-norm initial, final = 0.253024 5.26154e-11 Force max component initial, final = 0.185461 3.1154e-11 Final line search alpha, max atom move = 1 3.1154e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48807 | 0.48807 | 0.48807 | 0.0 | 85.16 Neigh | 0.0076563 | 0.0076563 | 0.0076563 | 0.0 | 1.34 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.12 Other | | 0.05806 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1212723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212723 -389.33031 -389.33031 -1.259381 113.62359 12.116122 -129.51786 -389.33031 0 1212800 -389.33044 -389.33044 -8.1779677 -8.2721513 -7.8817389 -8.3800131 -389.33044 0 1212900 -389.33045 -389.33045 1.8710844 2.0340482 2.3022486 1.2769563 -389.33045 0 1213000 -389.33045 -389.33045 0.034091083 -0.17247942 -0.25182253 0.5265752 -389.33045 0 1213100 -389.33045 -389.33045 0.026999372 0.078888298 -0.05082618 0.052935997 -389.33045 0 1213200 -389.33045 -389.33045 -5.7951642e-05 -7.5268065e-05 -7.2150273e-05 -2.6436587e-05 -389.33045 0 1213300 -389.33045 -389.33045 4.816969e-06 5.2663899e-06 4.7703131e-06 4.4142041e-06 -389.33045 0 1213400 -389.33045 -389.33045 -2.2368289e-09 -5.2651292e-08 1.9335254e-08 2.6605551e-08 -389.33045 0 1213500 -389.33045 -389.33045 -3.3867573e-09 -1.1077523e-08 3.2537307e-09 -2.3364799e-09 -389.33045 0 1213566 -389.33045 -389.33045 -1.003416e-08 -1.0784097e-08 -2.7996711e-09 -1.6518711e-08 -389.33045 0 Loop time of 0.658814 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330313734 -389.330446553 -389.330446553 Force two-norm initial, final = 0.210458 2.50821e-11 Force max component initial, final = 0.156066 1.99088e-11 Final line search alpha, max atom move = 1 1.99088e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53716 | 0.53716 | 0.53716 | 0.0 | 81.53 Neigh | 0.033581 | 0.033581 | 0.033581 | 0.0 | 5.10 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.35 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Other | | 0.06508 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 74 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 : 1213566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213566 -389.30393 -389.30393 4.7633673 62.51963 -6.4651607 -41.764367 -389.30393 0 1213600 -389.30428 -389.30428 0.85825199 -1.9497555 6.0201577 -1.4956462 -389.30428 0 1213700 -389.30428 -389.30428 0.00033242121 0.0056259954 0.011260422 -0.015889154 -389.30428 0 1213800 -389.30428 -389.30428 0.0033024809 0.0027407706 0.0030531129 0.0041135591 -389.30428 0 1213900 -389.30428 -389.30428 -7.8440578e-07 -1.6873264e-06 -8.5256777e-07 1.8667686e-07 -389.30428 0 1214000 -389.30428 -389.30428 1.6142664e-08 -1.1717597e-07 -4.806559e-08 2.1366955e-07 -389.30428 0 1214024 -389.30428 -389.30428 3.7717422e-09 5.4636798e-09 3.6110053e-09 2.2405415e-09 -389.30428 0 Loop time of 0.335624 on 1 procs for 458 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303934947 -389.304282265 -389.304282265 Force two-norm initial, final = 0.117646 1.60902e-11 Force max component initial, final = 0.0753341 6.58308e-12 Final line search alpha, max atom move = 1 6.58308e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28693 | 0.28693 | 0.28693 | 0.0 | 85.49 Neigh | 0.0035658 | 0.0035658 | 0.0035658 | 0.0 | 1.06 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 3.18 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.13 Other | | 0.03391 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1214024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214024 -389.25638 -389.25638 18.601962 5.1875417 -21.463368 72.081712 -389.25638 0 1214100 -389.25736 -389.25736 0.011627502 -0.0058867825 -0.028252618 0.069021907 -389.25736 0 1214200 -389.25736 -389.25736 -0.13402789 -0.11090319 -0.13659691 -0.15458359 -389.25736 0 1214300 -389.25736 -389.25736 -0.092501978 -0.079158807 -0.17739753 -0.020949601 -389.25736 0 1214400 -389.25736 -389.25736 0.063587643 0.074700628 0.050726153 0.065336147 -389.25736 0 1214500 -389.25736 -389.25736 0.001031495 0.00094145991 0.0011098494 0.0010431758 -389.25736 0 1214578 -389.25736 -389.25736 1.6188008e-06 -5.7403238e-06 3.9279893e-06 6.6687368e-06 -389.25736 0 Loop time of 0.406729 on 1 procs for 554 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 = -389.256376102 -389.257357719 -389.257357719 Force two-norm initial, final = 0.154353 1.19296e-08 Force max component initial, final = 0.086857 8.03545e-09 Final line search alpha, max atom move = 1 8.03545e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34302 | 0.34302 | 0.34302 | 0.0 | 84.34 Neigh | 0.0089962 | 0.0089962 | 0.0089962 | 0.0 | 2.21 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 3.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.13 Other | | 0.04093 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1214578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214578 -389.1898 -389.1898 19.761881 -63.744239 -34.318144 157.34803 -389.1898 0 1214600 -389.19147 -389.19147 1.2037188 0.24329703 -0.42279982 3.7906591 -389.19147 0 1214700 -389.19148 -389.19148 -0.86095908 -1.0587155 -0.63475121 -0.8894105 -389.19148 0 1214800 -389.19148 -389.19148 -0.67220574 -0.8816308 -0.54395498 -0.59103143 -389.19148 0 1214900 -389.19148 -389.19148 -0.13690357 -0.52865655 -0.23918939 0.35713523 -389.19148 0 1215000 -389.19148 -389.19148 0.20476856 0.23485993 0.16739907 0.21204667 -389.19148 0 1215100 -389.19148 -389.19148 0.0023527415 0.0011765391 0.00088312336 0.0049985622 -389.19148 0 1215200 -389.19148 -389.19148 -0.00030690407 -0.00020702734 -0.00073469701 2.1012132e-05 -389.19148 0 1215300 -389.19148 -389.19148 3.9500636e-05 0.00047975197 -0.00055094551 0.00018969545 -389.19148 0 1215400 -389.19148 -389.19148 -2.0965317e-06 -2.1763332e-06 -1.9281848e-06 -2.1850771e-06 -389.19148 0 1215479 -389.19148 -389.19148 -1.4865546e-09 -2.48564e-09 -2.0704057e-10 -1.7669832e-09 -389.19148 0 Loop time of 0.671301 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18980093 -389.191483702 -389.191483702 Force two-norm initial, final = 0.264482 7.45407e-12 Force max component initial, final = 0.189607 2.99574e-12 Final line search alpha, max atom move = 1 2.99574e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56619 | 0.56619 | 0.56619 | 0.0 | 84.34 Neigh | 0.014369 | 0.014369 | 0.014369 | 0.0 | 2.14 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 3.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.13 Other | | 0.06812 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1215479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215479 -389.10778 -389.10778 6.7774599 -134.68064 -58.386279 213.3993 -389.10778 0 1215500 -389.11002 -389.11002 6.5752527 22.40972 34.408021 -37.091983 -389.11002 0 1215600 -389.11007 -389.11007 0.27996514 0.77016463 0.022842622 0.046888154 -389.11007 0 1215700 -389.11007 -389.11007 1.5755337 1.9358405 0.98529221 1.8054685 -389.11007 0 1215800 -389.11007 -389.11007 0.1069664 -0.39827823 0.20393178 0.51524567 -389.11007 0 1215900 -389.11007 -389.11007 -0.013234313 -0.025230726 -0.0059680193 -0.0085041947 -389.11007 0 1216000 -389.11007 -389.11007 -8.9014631e-06 -1.3655595e-05 -5.7276978e-06 -7.3210967e-06 -389.11007 0 1216089 -389.11007 -389.11007 3.4944611e-08 1.2841036e-07 -4.4121928e-07 4.1764276e-07 -389.11007 0 Loop time of 0.463419 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107775441 -389.110070339 -389.110070339 Force two-norm initial, final = 0.364617 8.57431e-10 Force max component initial, final = 0.257157 5.31698e-10 Final line search alpha, max atom move = 1 5.31698e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38716 | 0.38716 | 0.38716 | 0.0 | 83.55 Neigh | 0.011587 | 0.011587 | 0.011587 | 0.0 | 2.50 Comm | 0.015652 | 0.015652 | 0.015652 | 0.0 | 3.38 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.12 Other | | 0.04833 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1216089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216089 -389.01602 -389.01602 27.879038 -153.53719 -64.130567 301.30487 -389.01602 0 1216100 -389.01899 -389.01899 -2.4105463 -14.587284 -16.069866 23.425512 -389.01899 0 1216200 -389.01921 -389.01921 -3.0132689 -2.6068916 -3.5440016 -2.8889136 -389.01921 0 1216300 -389.01921 -389.01921 -2.3595545 -3.05762 -1.0918261 -2.9292173 -389.01921 0 1216400 -389.01922 -389.01922 -1.6057571 -2.1208559 -2.1227128 -0.57370266 -389.01922 0 1216500 -389.01922 -389.01922 2.0680285 1.2184054 2.8306493 2.1550308 -389.01922 0 1216600 -389.01922 -389.01922 0.13527262 0.60065032 -1.1047278 0.90989539 -389.01922 0 1216700 -389.01922 -389.01922 0.27693902 -0.15508148 0.71287134 0.27302719 -389.01922 0 1216800 -389.01922 -389.01922 -0.57839844 -0.70641749 -0.52246239 -0.50631543 -389.01922 0 1216900 -389.01922 -389.01922 0.0033115506 -0.016931994 0.0073240547 0.019542591 -389.01922 0 1216928 -389.01922 -389.01922 0.00010133558 0.00019716775 -6.3071329e-05 0.00016991034 -389.01922 0 Loop time of 0.652218 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0160175 -389.01922077 -389.01922077 Force two-norm initial, final = 0.467433 1.09476e-06 Force max component initial, final = 0.363095 2.3768e-07 Final line search alpha, max atom move = 1 2.3768e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54524 | 0.54524 | 0.54524 | 0.0 | 83.60 Neigh | 0.019699 | 0.019699 | 0.019699 | 0.0 | 3.02 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 3.26 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.13 Other | | 0.065 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 47 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 : 1216928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216928 -388.92373 -388.92373 101.48391 -82.811174 -41.604426 428.86732 -388.92373 0 1217000 -388.92815 -388.92815 -4.0218568 17.605117 9.3508009 -39.021488 -388.92815 0 1217100 -388.9282 -388.9282 0.46111267 0.46564094 0.62869294 0.28900415 -388.9282 0 1217200 -388.9282 -388.9282 0.0056385202 0.014711506 -0.00061106353 0.0028151178 -388.9282 0 1217300 -388.9282 -388.9282 0.00038594513 0.0005952603 0.00020584421 0.00035673087 -388.9282 0 1217400 -388.9282 -388.9282 -3.2165017e-07 -4.7309935e-07 -2.9954543e-07 -1.9230572e-07 -388.9282 0 1217445 -388.9282 -388.9282 4.5804263e-08 5.3113315e-08 4.3915121e-08 4.0384352e-08 -388.9282 0 Loop time of 0.419465 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.923728548 -388.928201216 -388.928201216 Force two-norm initial, final = 0.580131 1.0142e-10 Force max component initial, final = 0.516858 6.40377e-11 Final line search alpha, max atom move = 1 6.40377e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33018 | 0.33018 | 0.33018 | 0.0 | 78.72 Neigh | 0.03436 | 0.03436 | 0.03436 | 0.0 | 8.19 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 3.42 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.03998 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1217445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217445 -388.9706 -388.9706 -95.120364 -17.62906 35.366081 -303.09811 -388.9706 0 1217500 -388.97164 -388.97164 14.546562 23.594442 24.829415 -4.7841715 -388.97164 0 1217600 -388.9717 -388.9717 -8.2335731 -10.641658 -11.090555 -2.9685071 -388.9717 0 1217700 -388.9717 -388.9717 -0.007156012 -0.083850959 -0.10000244 0.16238536 -388.9717 0 1217800 -388.9717 -388.9717 0.10666083 -0.35023327 -0.29690501 0.96712076 -388.9717 0 1217900 -388.9717 -388.9717 -0.011231763 -0.0034585502 -0.012421724 -0.017815014 -388.9717 0 1218000 -388.9717 -388.9717 -0.0019332635 -0.00403858 -0.00222383 0.00046261928 -388.9717 0 1218100 -388.9717 -388.9717 -1.0402167e-05 5.7798419e-06 1.3508727e-06 -3.8337216e-05 -388.9717 0 1218200 -388.9717 -388.9717 6.4911025e-06 5.3486134e-06 6.545658e-06 7.5790361e-06 -388.9717 0 1218300 -388.9717 -388.9717 7.6327489e-08 8.7631554e-08 5.8590935e-08 8.2759978e-08 -388.9717 0 1218400 -388.9717 -388.9717 -1.1964702e-09 -1.9924247e-09 1.8942136e-10 -1.7864072e-09 -388.9717 0 1218441 -388.9717 -388.9717 4.2952109e-09 3.4366928e-09 5.496558e-09 3.9523818e-09 -388.9717 0 Loop time of 0.815798 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.97059752 -388.971703878 -388.971703878 Force two-norm initial, final = 0.379341 9.18398e-12 Force max component initial, final = 0.365375 6.62386e-12 Final line search alpha, max atom move = 1 6.62386e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63263 | 0.63263 | 0.63263 | 0.0 | 77.55 Neigh | 0.077422 | 0.077422 | 0.077422 | 0.0 | 9.49 Comm | 0.028607 | 0.028607 | 0.028607 | 0.0 | 3.51 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.11 Other | | 0.07604 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 182 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 : 1218441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218441 -388.88657 -388.88657 191.09357 72.286753 -12.154456 513.1484 -388.88657 0 1218500 -388.8915 -388.8915 11.566415 0.43250011 6.9410799 27.325665 -388.8915 0 1218600 -388.89159 -388.89159 0.50623356 0.43461176 0.59438828 0.48970062 -388.89159 0 1218700 -388.89159 -388.89159 0.022429703 -0.14754437 0.35544337 -0.14060989 -388.89159 0 1218800 -388.89159 -388.89159 0.00072845981 0.012886296 -0.00023672657 -0.01046419 -388.89159 0 1218900 -388.89159 -388.89159 -0.017088152 -0.014346247 -0.026087232 -0.010830978 -388.89159 0 1219000 -388.89159 -388.89159 -0.0085037583 -0.010633606 -0.0079370798 -0.0069405896 -388.89159 0 1219100 -388.89159 -388.89159 -1.4166452e-05 5.7471823e-05 -1.1970174e-05 -8.8001007e-05 -388.89159 0 1219200 -388.89159 -388.89159 -3.7927379e-07 -2.5234654e-05 3.8672563e-06 2.0229576e-05 -388.89159 0 1219300 -388.89159 -388.89159 2.4419486e-09 -4.343636e-09 5.7843748e-10 1.1091044e-08 -388.89159 0 1219400 -388.89159 -388.89159 -1.7936584e-10 2.5780383e-09 1.2390483e-09 -4.355184e-09 -388.89159 0 1219405 -388.89159 -388.89159 -1.4910119e-09 -1.4419372e-09 -5.1923693e-09 2.1612707e-09 -388.89159 0 Loop time of 0.773017 on 1 procs for 964 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 = -388.886570323 -388.8915865 -388.8915865 Force two-norm initial, final = 0.66838 7.79227e-12 Force max component initial, final = 0.618463 6.26144e-12 Final line search alpha, max atom move = 1 6.26144e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63342 | 0.63342 | 0.63342 | 0.0 | 81.94 Neigh | 0.036333 | 0.036333 | 0.036333 | 0.0 | 4.70 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 3.34 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.03 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.12 Other | | 0.07627 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219405 -388.82076 -388.82076 242.67253 225.71219 -22.209702 524.51511 -388.82076 0 1219500 -388.82548 -388.82548 0.99939839 -11.807842 17.193029 -2.3869913 -388.82548 0 1219600 -388.82553 -388.82553 1.9274968 -0.15206047 4.6215352 1.3130158 -388.82553 0 1219700 -388.82553 -388.82553 0.14926281 0.24383948 -0.13205814 0.3360071 -388.82553 0 1219800 -388.82553 -388.82553 0.00097157464 0.0001027138 0.0012880389 0.0015239712 -388.82553 0 1219900 -388.82553 -388.82553 1.8023421e-05 3.8232379e-05 -4.60787e-05 6.1916586e-05 -388.82553 0 1220000 -388.82553 -388.82553 1.119585e-06 1.3781314e-06 1.2271752e-06 7.5344832e-07 -388.82553 0 1220100 -388.82553 -388.82553 -7.067955e-08 -6.8273864e-08 -8.9031152e-08 -5.4733633e-08 -388.82553 0 1220141 -388.82553 -388.82553 -2.2862634e-09 1.5484171e-09 -6.0648113e-09 -2.3423961e-09 -388.82553 0 Loop time of 0.58825 on 1 procs for 736 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 = -388.820755741 -388.82553159 -388.82553159 Force two-norm initial, final = 0.720958 1.60759e-11 Force max component initial, final = 0.632423 7.31832e-12 Final line search alpha, max atom move = 1 7.31832e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47136 | 0.47136 | 0.47136 | 0.0 | 80.13 Neigh | 0.039328 | 0.039328 | 0.039328 | 0.0 | 6.69 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 3.44 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.05646 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1220141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220141 -388.77006 -388.77006 217.04701 256.78284 -51.518218 445.87641 -388.77006 0 1220200 -388.77351 -388.77351 9.4711604 -3.6678573 25.414161 6.6671773 -388.77351 0 1220300 -388.77361 -388.77361 8.8896237 16.305268 1.7694084 8.5941943 -388.77361 0 1220400 -388.77364 -388.77364 2.0182855 2.7555549 2.1596483 1.1396531 -388.77364 0 1220500 -388.77364 -388.77364 2.5150599 2.5054017 2.3130632 2.7267148 -388.77364 0 1220600 -388.77364 -388.77364 0.022305592 -0.0051918947 0.118562 -0.046453331 -388.77364 0 1220700 -388.77364 -388.77364 -5.4814504e-06 1.7549685e-05 -1.6421643e-06 -3.2351872e-05 -388.77364 0 1220800 -388.77364 -388.77364 -7.3694888e-07 -5.0930162e-07 -9.5214539e-08 -1.6063305e-06 -388.77364 0 1220900 -388.77364 -388.77364 4.4336131e-08 5.0650944e-08 4.406723e-08 3.8290219e-08 -388.77364 0 1220962 -388.77364 -388.77364 8.1548781e-09 8.477221e-09 9.1152903e-09 6.872123e-09 -388.77364 0 Loop time of 0.67698 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.770063633 -388.77363814 -388.77363814 Force two-norm initial, final = 0.646087 1.87322e-11 Force max component initial, final = 0.537895 1.10057e-11 Final line search alpha, max atom move = 1 1.10057e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53622 | 0.53622 | 0.53622 | 0.0 | 79.21 Neigh | 0.052129 | 0.052129 | 0.052129 | 0.0 | 7.70 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 3.43 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.12 Other | | 0.06445 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1220962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220962 -388.73075 -388.73075 134.24054 158.61813 -82.808958 326.91246 -388.73075 0 1221000 -388.73255 -388.73255 -15.731292 -18.076424 -19.027814 -10.089639 -388.73255 0 1221100 -388.73282 -388.73282 -3.6949949 -1.2818658 -5.9464703 -3.8566486 -388.73282 0 1221200 -388.73283 -388.73283 -5.5738334 -8.5390611 -3.043745 -5.1386942 -388.73283 0 1221300 -388.73283 -388.73283 -2.7059264 -3.5471536 -2.0602681 -2.5103574 -388.73283 0 1221400 -388.73284 -388.73284 -1.7832338 -1.6379755 -2.2434321 -1.4682938 -388.73284 0 1221500 -388.73284 -388.73284 0.12653335 0.14404765 0.096071563 0.13948084 -388.73284 0 1221600 -388.73284 -388.73284 -0.0007676198 -0.00096728434 -0.0003086113 -0.0010269638 -388.73284 0 1221635 -388.73284 -388.73284 -5.0327501e-05 -4.4185972e-05 -4.8889832e-05 -5.79067e-05 -388.73284 0 Loop time of 0.516715 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.730747488 -388.732840616 -388.732840616 Force two-norm initial, final = 0.464113 1.40952e-07 Force max component initial, final = 0.394588 6.98841e-08 Final line search alpha, max atom move = 1 6.98841e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41931 | 0.41931 | 0.41931 | 0.0 | 81.15 Neigh | 0.029454 | 0.029454 | 0.029454 | 0.0 | 5.70 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 3.46 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Other | | 0.04933 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 70 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 : 1221635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221635 -388.70206 -388.70206 63.792467 46.4126 -86.569648 231.53445 -388.70206 0 1221700 -388.70315 -388.70315 -0.56540444 -0.36987663 2.9062392 -4.2325759 -388.70315 0 1221800 -388.70319 -388.70319 -2.0068675 -2.0516148 -2.8149147 -1.1540729 -388.70319 0 1221900 -388.70319 -388.70319 0.27417211 0.14184393 0.26253723 0.41813515 -388.70319 0 1222000 -388.70319 -388.70319 -0.0016583523 -0.0023187641 -0.0027044975 4.8204743e-05 -388.70319 0 1222100 -388.70319 -388.70319 9.7281033e-06 4.5821348e-05 -4.6353039e-06 -1.2001734e-05 -388.70319 0 1222200 -388.70319 -388.70319 1.9693993e-08 1.640702e-08 2.0226422e-08 2.2448537e-08 -388.70319 0 1222281 -388.70319 -388.70319 3.8116677e-09 5.4976272e-09 4.01064e-09 1.9267359e-09 -388.70319 0 Loop time of 0.497438 on 1 procs for 646 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 = -388.702057805 -388.703188011 -388.703188011 Force two-norm initial, final = 0.312451 1.11143e-11 Force max component initial, final = 0.279584 6.64022e-12 Final line search alpha, max atom move = 1 6.64022e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40624 | 0.40624 | 0.40624 | 0.0 | 81.67 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 5.24 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 3.33 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.12 Other | | 0.04783 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 1222281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222281 -388.6883 -388.6883 55.65355 35.654824 -47.896472 179.2023 -388.6883 0 1222300 -388.68875 -388.68875 -14.200519 -10.451353 -22.043628 -10.106578 -388.68875 0 1222400 -388.68897 -388.68897 -0.30635812 -0.65009959 -0.0084121795 -0.26056259 -388.68897 0 1222500 -388.68897 -388.68897 -0.29660443 -0.72954621 0.11419819 -0.27446526 -388.68897 0 1222600 -388.68897 -388.68897 -0.14627489 -0.066958971 -0.25358667 -0.11827901 -388.68897 0 1222700 -388.68897 -388.68897 -3.7034028e-06 -0.0022596315 -0.014706391 0.016954912 -388.68897 0 1222800 -388.68897 -388.68897 2.7973913e-05 2.922599e-05 2.8116295e-05 2.6579453e-05 -388.68897 0 1222900 -388.68897 -388.68897 -1.2973528e-08 -1.2425311e-07 1.3731723e-07 -5.1984711e-08 -388.68897 0 1222946 -388.68897 -388.68897 -2.4030293e-08 -2.3617517e-08 -3.3557086e-08 -1.4916275e-08 -388.68897 0 Loop time of 0.518845 on 1 procs for 665 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 = -388.688302388 -388.688974426 -388.688974426 Force two-norm initial, final = 0.233455 5.35446e-11 Force max component initial, final = 0.21646 4.05519e-11 Final line search alpha, max atom move = 1 4.05519e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43322 | 0.43322 | 0.43322 | 0.0 | 83.50 Neigh | 0.015491 | 0.015491 | 0.015491 | 0.0 | 2.99 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 3.27 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.12 Other | | 0.05242 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1222946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222946 -388.69273 -388.69273 31.52739 40.307698 -9.4718172 63.746289 -388.69273 0 1223000 -388.69277 -388.69277 1.8463196 0.44143161 4.4821527 0.61537458 -388.69277 0 1223100 -388.69277 -388.69277 3.3491505 4.0229028 3.6705008 2.3540478 -388.69277 0 1223200 -388.69277 -388.69277 1.1469859 1.2383951 0.5558554 1.6467072 -388.69277 0 1223300 -388.69278 -388.69278 -0.73140708 -0.6835193 -0.88921911 -0.62148282 -388.69278 0 1223400 -388.69278 -388.69278 -0.034810977 -0.040611085 -0.031317771 -0.032504076 -388.69278 0 1223500 -388.69278 -388.69278 1.3601408e-05 -2.1549021e-05 2.7308515e-05 3.5044731e-05 -388.69278 0 1223600 -388.69278 -388.69278 3.6949193e-07 -2.5220186e-06 7.0153004e-06 -3.384806e-06 -388.69278 0 1223700 -388.69278 -388.69278 8.8742472e-08 3.0148858e-07 -4.6407021e-08 1.1145852e-08 -388.69278 0 1223740 -388.69278 -388.69278 1.7359114e-08 1.8188265e-08 1.8784963e-08 1.5104116e-08 -388.69278 0 Loop time of 0.606869 on 1 procs for 794 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 = -388.692734718 -388.692776647 -388.692776647 Force two-norm initial, final = 0.0921751 4.28618e-11 Force max component initial, final = 0.0770213 2.27001e-11 Final line search alpha, max atom move = 1 2.27001e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51807 | 0.51807 | 0.51807 | 0.0 | 85.37 Neigh | 0.0059795 | 0.0059795 | 0.0059795 | 0.0 | 0.99 Comm | 0.020227 | 0.020227 | 0.020227 | 0.0 | 3.33 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.12 Other | | 0.06168 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1223740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223740 -388.71281 -388.71281 1.0946319 20.121452 24.585202 -41.422758 -388.71281 0 1223800 -388.71299 -388.71299 -0.34422887 -3.2628501 2.2132429 0.016920616 -388.71299 0 1223900 -388.71299 -388.71299 0.024975158 0.18366285 0.074476414 -0.18321379 -388.71299 0 1224000 -388.71299 -388.71299 0.022890578 0.016718748 -0.027547239 0.079500225 -388.71299 0 1224100 -388.71299 -388.71299 -0.014402077 -0.020592476 -0.011840649 -0.010773105 -388.71299 0 1224200 -388.71299 -388.71299 0.0001871136 0.00019607521 0.00018237396 0.00018289163 -388.71299 0 1224300 -388.71299 -388.71299 -2.752238e-06 -6.074119e-07 -5.0607244e-06 -2.5885778e-06 -388.71299 0 1224400 -388.71299 -388.71299 -2.8280709e-10 1.0378685e-09 2.5100019e-09 -4.3962916e-09 -388.71299 0 1224500 -388.71299 -388.71299 -6.3593465e-10 -3.5319361e-10 -6.7706125e-10 -8.7754911e-10 -388.71299 0 1224524 -388.71299 -388.71299 1.8493937e-09 1.6620881e-09 1.8573069e-09 2.0287861e-09 -388.71299 0 Loop time of 0.621072 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71280627 -388.712994331 -388.712994331 Force two-norm initial, final = 0.0748501 5.09309e-12 Force max component initial, final = 0.0500532 2.45159e-12 Final line search alpha, max atom move = 1 2.45159e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52288 | 0.52288 | 0.52288 | 0.0 | 84.19 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 2.26 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 3.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.12 Other | | 0.06231 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 1224524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224524 -388.74423 -388.74423 -19.586887 -28.523335 60.262788 -90.500114 -388.74423 0 1224600 -388.74472 -388.74472 1.4759869 0.61334944 -0.40980455 4.2244157 -388.74472 0 1224700 -388.74472 -388.74472 -0.34448044 -0.30027054 -0.47369571 -0.25947508 -388.74472 0 1224800 -388.74472 -388.74472 0.00016997692 0.0015756326 -6.6578032e-05 -0.00099912381 -388.74472 0 1224900 -388.74472 -388.74472 1.0385705e-07 -6.6518402e-06 -1.0287138e-05 1.7250549e-05 -388.74472 0 1225000 -388.74472 -388.74472 -2.1709753e-08 2.3214705e-09 -1.684992e-07 1.0104847e-07 -388.74472 0 1225067 -388.74472 -388.74472 2.9817125e-09 -1.4007661e-09 2.4179168e-09 7.9279869e-09 -388.74472 0 Loop time of 0.421157 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744230797 -388.744719211 -388.744719211 Force two-norm initial, final = 0.151206 1.50322e-11 Force max component initial, final = 0.109348 9.57962e-12 Final line search alpha, max atom move = 1 9.57962e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34768 | 0.34768 | 0.34768 | 0.0 | 82.55 Neigh | 0.017661 | 0.017661 | 0.017661 | 0.0 | 4.19 Comm | 0.014509 | 0.014509 | 0.014509 | 0.0 | 3.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.04076 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225067 -388.78113 -388.78113 -90.550066 -146.20416 67.852494 -193.29853 -388.78113 0 1225100 -388.78221 -388.78221 16.396995 17.290253 20.695804 11.204928 -388.78221 0 1225200 -388.7823 -388.7823 1.6230057 1.3390878 3.8987557 -0.36882638 -388.7823 0 1225300 -388.7823 -388.7823 4.1701188 4.9755792 4.428153 3.1066242 -388.7823 0 1225400 -388.7823 -388.7823 0.78685809 0.45062536 1.20518 0.70476887 -388.7823 0 1225500 -388.7823 -388.7823 0.20665678 0.20897209 0.12891659 0.28208167 -388.7823 0 1225600 -388.7823 -388.7823 -0.079480082 -0.079301223 -0.085984088 -0.073154936 -388.7823 0 1225700 -388.7823 -388.7823 0.02135489 0.034101344 0.016809322 0.013154006 -388.7823 0 1225800 -388.7823 -388.7823 -5.4964825e-06 -0.0031372561 0.0019135572 0.0012072094 -388.7823 0 1225900 -388.7823 -388.7823 2.2199496e-07 2.1648983e-07 2.1461907e-07 2.3487597e-07 -388.7823 0 1226000 -388.7823 -388.7823 9.8080098e-09 8.0556199e-10 -5.8937413e-09 3.4512209e-08 -388.7823 0 1226002 -388.7823 -388.7823 -9.3455306e-09 -9.7219732e-09 -9.44832e-09 -8.8662984e-09 -388.7823 0 Loop time of 0.718519 on 1 procs for 935 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 = -388.781133786 -388.782301528 -388.782301528 Force two-norm initial, final = 0.319258 2.0474e-11 Force max component initial, final = 0.23353 1.17447e-11 Final line search alpha, max atom move = 1 1.17447e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59203 | 0.59203 | 0.59203 | 0.0 | 82.40 Neigh | 0.031302 | 0.031302 | 0.031302 | 0.0 | 4.36 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 3.45 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.12 Other | | 0.06933 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 75 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 : 1226002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226002 -388.82351 -388.82351 -181.71699 -233.48726 41.865566 -353.52927 -388.82351 0 1226100 -388.82616 -388.82616 -3.7550856 -4.1787429 -0.66367243 -6.4228413 -388.82616 0 1226200 -388.82618 -388.82618 -0.280893 -1.1435861 0.7713377 -0.47043062 -388.82618 0 1226300 -388.82618 -388.82618 -1.6939893 -2.0179434 -1.1411079 -1.9229167 -388.82618 0 1226400 -388.82618 -388.82618 0.0052805416 0.013450473 0.0089718085 -0.0065806569 -388.82618 0 1226500 -388.82618 -388.82618 0.0049632852 0.0064269914 0.0055768065 0.0028860579 -388.82618 0 1226600 -388.82618 -388.82618 0.00025746835 0.00056084978 0.00028031279 -6.8757522e-05 -388.82618 0 1226700 -388.82618 -388.82618 4.0239882e-06 1.2564748e-05 5.8520483e-06 -6.3448317e-06 -388.82618 0 1226800 -388.82618 -388.82618 8.2489618e-08 -9.5355302e-08 7.4455692e-08 2.6836847e-07 -388.82618 0 1226900 -388.82618 -388.82618 -3.0939859e-09 1.9637634e-08 8.4153076e-09 -3.7334899e-08 -388.82618 0 1226909 -388.82618 -388.82618 7.1519179e-10 -3.1915568e-10 -2.6047043e-09 5.0694353e-09 -388.82618 0 Loop time of 0.685376 on 1 procs for 907 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 = -388.823509265 -388.826177551 -388.826177551 Force two-norm initial, final = 0.531427 9.28295e-12 Force max component initial, final = 0.427011 6.12324e-12 Final line search alpha, max atom move = 1 6.12324e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56238 | 0.56238 | 0.56238 | 0.0 | 82.05 Neigh | 0.032979 | 0.032979 | 0.032979 | 0.0 | 4.81 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 3.46 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.12 Other | | 0.06533 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 1226909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226909 -388.87783 -388.87783 -252.70287 -245.74346 7.1942266 -519.55939 -388.87783 0 1227000 -388.88249 -388.88249 4.6305163 18.846121 -23.830011 18.875438 -388.88249 0 1227100 -388.88259 -388.88259 1.1645867 4.1965778 2.4136965 -3.1165142 -388.88259 0 1227200 -388.8826 -388.8826 0.82590949 -0.89269278 -0.36889894 3.7393202 -388.8826 0 1227300 -388.8826 -388.8826 0.093205781 -0.078974751 0.58743067 -0.22883857 -388.8826 0 1227400 -388.8826 -388.8826 0.092079828 -0.11068754 0.18662537 0.20030165 -388.8826 0 1227500 -388.8826 -388.8826 0.15361569 0.30499498 -0.010377298 0.16622939 -388.8826 0 1227600 -388.8826 -388.8826 0.240302 0.22532756 0.40422331 0.091355131 -388.8826 0 1227700 -388.8826 -388.8826 0.0056676903 -0.024773209 0.0070631176 0.034713162 -388.8826 0 1227800 -388.8826 -388.8826 -0.00031317659 -0.00076891844 0.00055736788 -0.0007279792 -388.8826 0 1227900 -388.8826 -388.8826 1.7054599e-05 -6.9472577e-08 2.7841852e-05 2.3391416e-05 -388.8826 0 1228000 -388.8826 -388.8826 4.455469e-07 3.3924931e-07 1.4895295e-07 8.4843844e-07 -388.8826 0 1228066 -388.8826 -388.8826 4.5310248e-09 -2.0289659e-09 8.1500638e-09 7.4719764e-09 -388.8826 0 Loop time of 0.936393 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.877825253 -388.88260202 -388.88260202 Force two-norm initial, final = 0.715268 1.4094e-11 Force max component initial, final = 0.627284 9.83147e-12 Final line search alpha, max atom move = 1 9.83147e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75368 | 0.75368 | 0.75368 | 0.0 | 80.49 Neigh | 0.058734 | 0.058734 | 0.058734 | 0.0 | 6.27 Comm | 0.033119 | 0.033119 | 0.033119 | 0.0 | 3.54 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.11 Other | | 0.08955 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1228066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228066 -388.94953 -388.94953 -261.8565 -160.00195 -11.167315 -614.40024 -388.94953 0 1228100 -388.95511 -388.95511 46.896515 9.9274319 24.033861 106.72825 -388.95511 0 1228200 -388.9556 -388.9556 -5.5290976 -3.1290037 -1.989482 -11.468807 -388.9556 0 1228300 -388.95561 -388.95561 -2.7892007 -3.6276744 -2.0861208 -2.653807 -388.95561 0 1228400 -388.95561 -388.95561 0.0046518845 -0.77288038 0.29876294 0.48807309 -388.95561 0 1228500 -388.95561 -388.95561 -0.055031083 -0.30117813 -0.12535214 0.26143702 -388.95561 0 1228600 -388.95561 -388.95561 -0.0094459382 -0.031352793 -0.0014343616 0.0044493395 -388.95561 0 1228700 -388.95561 -388.95561 -0.0018478727 -0.011138119 0.012178852 -0.0065843513 -388.95561 0 1228800 -388.95561 -388.95561 0.00020645986 0.00022177043 0.00020833391 0.00018927524 -388.95561 0 1228856 -388.95561 -388.95561 1.7125577e-05 0.00012126526 -6.281565e-05 -7.0728751e-06 -388.95561 0 Loop time of 0.642552 on 1 procs for 790 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 = -388.949529286 -388.955610954 -388.955610954 Force two-norm initial, final = 0.793094 1.65537e-07 Force max component initial, final = 0.741361 1.46249e-07 Final line search alpha, max atom move = 1 1.46249e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52362 | 0.52362 | 0.52362 | 0.0 | 81.49 Neigh | 0.033715 | 0.033715 | 0.033715 | 0.0 | 5.25 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 3.45 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.13 Other | | 0.06207 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228856 -389.03673 -389.03673 -233.63837 -56.013287 -4.0178624 -640.88396 -389.03673 0 1228900 -389.04283 -389.04283 -59.967049 -109.7168 -85.227899 15.043553 -389.04283 0 1229000 -389.04308 -389.04308 -4.3916468 -1.9417056 -4.4754936 -6.7577412 -389.04308 0 1229100 -389.04308 -389.04308 -0.27799016 0.0014400021 -0.7613924 -0.074018085 -389.04308 0 1229200 -389.04309 -389.04309 0.0037326477 0.068726586 0.0021940854 -0.059722728 -389.04309 0 1229300 -389.04309 -389.04309 0.0017546772 -0.002668075 7.1515018e-05 0.0078605916 -389.04309 0 1229400 -389.04309 -389.04309 3.4336102e-06 7.6456308e-06 5.4681692e-06 -2.8129694e-06 -389.04309 0 1229431 -389.04309 -389.04309 -7.1649872e-06 -1.9395027e-05 2.8994727e-06 -4.9994069e-06 -389.04309 0 Loop time of 0.487799 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03672732 -389.043085213 -389.043085213 Force two-norm initial, final = 0.80856 7.69283e-08 Force max component initial, final = 0.772885 2.33769e-08 Final line search alpha, max atom move = 1 2.33769e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37521 | 0.37521 | 0.37521 | 0.0 | 76.92 Neigh | 0.04928 | 0.04928 | 0.04928 | 0.0 | 10.10 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.64 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.11 Other | | 0.04492 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1229431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229431 -389.13117 -389.13117 -164.91845 45.861154 30.360218 -570.97671 -389.13117 0 1229500 -389.13588 -389.13588 20.515686 21.189398 26.726866 13.630795 -389.13588 0 1229600 -389.13594 -389.13594 -0.40192524 -0.27329661 -0.90900613 -0.023473003 -389.13594 0 1229700 -389.13594 -389.13594 0.4429038 0.29723204 0.86818563 0.16329372 -389.13594 0 1229800 -389.13594 -389.13594 0.14133978 0.093676683 0.25604432 0.074298345 -389.13594 0 1229900 -389.13594 -389.13594 0.00012280385 9.5407644e-05 -0.00018223655 0.00045524044 -389.13594 0 1230000 -389.13594 -389.13594 -2.8461741e-05 6.4355795e-05 -0.00021000282 6.0261806e-05 -389.13594 0 1230100 -389.13594 -389.13594 4.7746864e-09 7.1971444e-08 -1.0481382e-07 4.7166434e-08 -389.13594 0 1230190 -389.13594 -389.13594 1.456238e-09 1.8560946e-09 2.1187472e-09 3.9387234e-10 -389.13594 0 Loop time of 0.608228 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13116569 -389.135943981 -389.135943981 Force two-norm initial, final = 0.723464 6.89615e-12 Force max component initial, final = 0.688283 2.55304e-12 Final line search alpha, max atom move = 1 2.55304e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49352 | 0.49352 | 0.49352 | 0.0 | 81.14 Neigh | 0.035333 | 0.035333 | 0.035333 | 0.0 | 5.81 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 3.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.0583 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1230190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230190 -389.22009 -389.22009 -149.36798 58.947448 21.812042 -528.86344 -389.22009 0 1230200 -389.22318 -389.22318 -29.937318 -27.869459 -34.037062 -27.905435 -389.22318 0 1230300 -389.22385 -389.22385 -16.563688 -11.620233 9.6987308 -47.769561 -389.22385 0 1230400 -389.2239 -389.2239 0.21199955 -0.96665641 0.91333164 0.68932343 -389.2239 0 1230500 -389.2239 -389.2239 -0.056834373 -0.053154436 -0.020234602 -0.097114082 -389.2239 0 1230600 -389.2239 -389.2239 0.00067917122 0.0023935089 -0.00025654012 -9.9455058e-05 -389.2239 0 1230700 -389.2239 -389.2239 0.0027377577 0.0026389199 0.0028388456 0.0027355077 -389.2239 0 1230800 -389.2239 -389.2239 4.5578109e-07 -3.0636283e-06 1.9763394e-06 2.4546322e-06 -389.2239 0 1230900 -389.2239 -389.2239 -1.0721552e-07 -1.6309e-07 -6.1011959e-08 -9.7544612e-08 -389.2239 0 1231000 -389.2239 -389.2239 -1.40048e-09 -2.2014816e-09 -1.1860583e-09 -8.1389999e-10 -389.2239 0 1231024 -389.2239 -389.2239 -1.4293376e-09 -6.1085695e-09 -7.6817242e-10 2.5887291e-09 -389.2239 0 Loop time of 0.670482 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220085926 -389.223903207 -389.223903207 Force two-norm initial, final = 0.669564 1.05461e-11 Force max component initial, final = 0.637355 7.35808e-12 Final line search alpha, max atom move = 1 7.35808e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54514 | 0.54514 | 0.54514 | 0.0 | 81.31 Neigh | 0.037457 | 0.037457 | 0.037457 | 0.0 | 5.59 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 3.31 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.11 Other | | 0.06472 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1231024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231024 -389.29703 -389.29703 -164.50637 21.313945 -9.4116802 -505.42138 -389.29703 0 1231100 -389.30019 -389.30019 -8.9620593 -58.318201 40.529138 -9.0971148 -389.30019 0 1231200 -389.30024 -389.30024 0.1297885 0.28543403 0.099920739 0.0040107455 -389.30024 0 1231300 -389.30024 -389.30024 0.35390628 0.19993137 0.74858573 0.11320175 -389.30024 0 1231400 -389.30024 -389.30024 -0.072295744 -0.057091029 -0.097219505 -0.062576699 -389.30024 0 1231500 -389.30024 -389.30024 -0.00019362495 -0.0038712099 0.0019303865 0.0013599485 -389.30024 0 1231600 -389.30024 -389.30024 -1.633788e-05 0.00020295615 9.9910012e-05 -0.0003518798 -389.30024 0 1231700 -389.30024 -389.30024 4.041303e-05 6.5306227e-05 3.6521131e-05 1.9411733e-05 -389.30024 0 1231800 -389.30024 -389.30024 1.4307467e-09 1.0855811e-09 -1.3424912e-08 1.6631571e-08 -389.30024 0 1231848 -389.30024 -389.30024 -1.729256e-09 -3.9199679e-10 -3.1100595e-09 -1.6857118e-09 -389.30024 0 Loop time of 0.641085 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29703279 -389.300238771 -389.300238771 Force two-norm initial, final = 0.632095 6.75877e-12 Force max component initial, final = 0.608976 3.74601e-12 Final line search alpha, max atom move = 1 3.74601e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52735 | 0.52735 | 0.52735 | 0.0 | 82.26 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 4.68 Comm | 0.02113 | 0.02113 | 0.02113 | 0.0 | 3.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.12 Other | | 0.06165 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231848 -389.35816 -389.35816 -182.23958 -33.617135 -40.33579 -472.76581 -389.35816 0 1231900 -389.36073 -389.36073 -5.3699898 -11.053068 -16.961971 11.90507 -389.36073 0 1232000 -389.36077 -389.36077 -3.6928638 -3.7194249 -4.2435617 -3.1156048 -389.36077 0 1232100 -389.36077 -389.36077 0.31315239 -0.0020640017 0.23484849 0.70667268 -389.36077 0 1232200 -389.36077 -389.36077 0.021145342 0.039114267 -0.051916346 0.076238104 -389.36077 0 1232244 -389.36077 -389.36077 0.11938298 0.12667623 0.1158485 0.1156242 -389.36077 0 Loop time of 0.318211 on 1 procs for 396 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 = -389.358162654 -389.360774332 -389.360774332 Force two-norm initial, final = 0.590073 0.000285918 Force max component initial, final = 0.569497 0.000152524 Final line search alpha, max atom move = 1 0.000152524 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25239 | 0.25239 | 0.25239 | 0.0 | 79.32 Neigh | 0.025143 | 0.025143 | 0.025143 | 0.0 | 7.90 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 3.41 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.12 Other | | 0.02936 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1232244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232244 -389.40076 -389.40076 -186.88659 -87.382754 -70.215765 -403.06125 -389.40076 0 1232300 -389.40246 -389.40246 22.377429 17.383528 46.83724 2.9115192 -389.40246 0 1232400 -389.40253 -389.40253 0.69508833 0.59705904 0.78335395 0.70485199 -389.40253 0 1232500 -389.40253 -389.40253 0.80936338 0.93749518 0.52328847 0.96730649 -389.40253 0 1232600 -389.40253 -389.40253 3.0063864 2.7656134 3.8606756 2.3928701 -389.40253 0 1232700 -389.40253 -389.40253 -0.0043989639 0.02975922 -0.031780992 -0.011175119 -389.40253 0 1232800 -389.40253 -389.40253 -0.00037230858 -0.00040386398 -0.00034849552 -0.00036456624 -389.40253 0 1232900 -389.40253 -389.40253 -9.2121851e-07 1.1170009e-06 -2.2005978e-06 -1.6800587e-06 -389.40253 0 1232926 -389.40253 -389.40253 5.6227229e-08 -7.053828e-07 1.7186607e-07 7.0219842e-07 -389.40253 0 Loop time of 0.482851 on 1 procs for 682 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400764308 -389.402526533 -389.402526533 Force two-norm initial, final = 0.514855 1.2204e-09 Force max component initial, final = 0.485402 8.49145e-10 Final line search alpha, max atom move = 1 8.49145e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40311 | 0.40311 | 0.40311 | 0.0 | 83.49 Neigh | 0.018577 | 0.018577 | 0.018577 | 0.0 | 3.85 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 3.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.04475 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1232926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232926 -389.42218 -389.42218 -153.31829 -122.61068 -88.384476 -248.95972 -389.42218 0 1233000 -389.42271 -389.42271 -2.1036786 -2.8799285 -3.1783452 -0.25276213 -389.42271 0 1233100 -389.42272 -389.42272 -0.013340818 -0.081618584 0.32335165 -0.28175552 -389.42272 0 1233200 -389.42272 -389.42272 -0.30028529 -0.062266051 -0.61301174 -0.22557809 -389.42272 0 1233300 -389.42272 -389.42272 -4.4137015e-05 -0.014533418 0.0014074833 0.012993524 -389.42272 0 1233400 -389.42272 -389.42272 0.00088189304 0.0015243098 0.00016443171 0.00095693757 -389.42272 0 1233500 -389.42272 -389.42272 1.9207368e-05 1.8622831e-05 1.8229038e-05 2.0770236e-05 -389.42272 0 1233600 -389.42272 -389.42272 -2.7566097e-07 -3.0432791e-07 -5.6931676e-07 4.6661748e-08 -389.42272 0 1233700 -389.42272 -389.42272 1.4977508e-08 -4.6889988e-10 -8.6519218e-08 1.3192064e-07 -389.42272 0 1233731 -389.42272 -389.42272 -6.2893031e-09 -9.1642766e-09 -8.0944624e-09 -1.6091703e-09 -389.42272 0 Loop time of 0.566081 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422178074 -389.422718589 -389.422718589 Force two-norm initial, final = 0.354792 1.53478e-11 Force max component initial, final = 0.299736 1.1031e-11 Final line search alpha, max atom move = 1 1.1031e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47958 | 0.47958 | 0.47958 | 0.0 | 84.72 Neigh | 0.014228 | 0.014228 | 0.014228 | 0.0 | 2.51 Comm | 0.018091 | 0.018091 | 0.018091 | 0.0 | 3.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.11 Other | | 0.05341 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1233731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233731 -389.41897 -389.41897 -78.218921 -139.96236 -81.584624 -13.10978 -389.41897 0 1233800 -389.41902 -389.41902 0.010984492 -0.093255039 0.034631531 0.091576984 -389.41902 0 1233900 -389.41902 -389.41902 2.1045873e-05 -0.00029832535 0.0013139805 -0.0009525175 -389.41902 0 1234000 -389.41902 -389.41902 2.0124302e-06 -5.8550602e-06 3.150006e-06 8.7423449e-06 -389.41902 0 1234100 -389.41902 -389.41902 3.0873346e-07 9.2690372e-08 3.1422252e-07 5.1928748e-07 -389.41902 0 1234172 -389.41902 -389.41902 4.4472373e-09 4.8978925e-09 -2.3789668e-09 1.0822786e-08 -389.41902 0 Loop time of 0.310487 on 1 procs for 441 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 = -389.418969843 -389.419016325 -389.419016325 Force two-norm initial, final = 0.197156 1.50118e-11 Force max component initial, final = 0.168473 1.30252e-11 Final line search alpha, max atom move = 1 1.30252e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26756 | 0.26756 | 0.26756 | 0.0 | 86.17 Neigh | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.67 Comm | 0.009835 | 0.009835 | 0.009835 | 0.0 | 3.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.12 Other | | 0.03058 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1234172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234172 -389.39157 -389.39157 2.2229752 -116.80995 -52.395268 175.87414 -389.39157 0 1234200 -389.39216 -389.39216 -4.2119485 -6.6005171 -0.58933586 -5.4459925 -389.39216 0 1234300 -389.39219 -389.39219 0.69006696 0.51026296 0.91967399 0.64026392 -389.39219 0 1234400 -389.39219 -389.39219 -0.0072931091 -0.0049507042 -0.058879809 0.041951186 -389.39219 0 1234500 -389.39219 -389.39219 -9.2220898e-05 0.0043635011 0.0015806374 -0.0062208011 -389.39219 0 1234600 -389.39219 -389.39219 -1.4696841e-06 -1.9889718e-06 8.5141536e-07 -3.271496e-06 -389.39219 0 1234700 -389.39219 -389.39219 -8.5349645e-08 -8.3527972e-08 -8.5146413e-08 -8.7374551e-08 -389.39219 0 1234763 -389.39219 -389.39219 -1.3596846e-09 -1.9403604e-09 -8.0824153e-09 5.943722e-09 -389.39219 0 Loop time of 0.423557 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391568359 -389.392185893 -389.392185893 Force two-norm initial, final = 0.275321 1.76414e-11 Force max component initial, final = 0.211679 9.72845e-12 Final line search alpha, max atom move = 1 9.72845e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36465 | 0.36465 | 0.36465 | 0.0 | 86.09 Neigh | 0.0032504 | 0.0032504 | 0.0032504 | 0.0 | 0.77 Comm | 0.013319 | 0.013319 | 0.013319 | 0.0 | 3.14 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.11 Other | | 0.04174 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1234763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234763 -389.34591 -389.34591 85.92919 -46.03723 -4.9015923 308.72639 -389.34591 0 1234800 -389.34743 -389.34743 3.7231231 5.0801832 -7.5893268 13.678513 -389.34743 0 1234900 -389.34748 -389.34748 0.1742135 0.29635893 -0.027055429 0.253337 -389.34748 0 1235000 -389.34748 -389.34748 0.03896088 0.0074046653 0.01292417 0.096553805 -389.34748 0 1235100 -389.34748 -389.34748 0.040486564 0.11396477 0.10534523 -0.097850309 -389.34748 0 1235200 -389.34748 -389.34748 -0.00036797012 -0.0013773618 0.00048142471 -0.00020797332 -389.34748 0 1235300 -389.34748 -389.34748 -2.596254e-05 0.00036701548 -0.00040080342 -4.4099691e-05 -389.34748 0 1235400 -389.34748 -389.34748 -7.8413819e-05 -0.00016582434 -4.039534e-05 -2.9021772e-05 -389.34748 0 1235500 -389.34748 -389.34748 7.3574844e-06 5.9033694e-06 7.4837102e-06 8.6853737e-06 -389.34748 0 1235600 -389.34748 -389.34748 5.6104218e-10 6.5885159e-09 -1.0623364e-09 -3.8430529e-09 -389.34748 0 1235689 -389.34748 -389.34748 8.0435228e-10 -1.5376959e-09 3.4099264e-09 5.4082628e-10 -389.34748 0 Loop time of 0.658819 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345905528 -389.347480346 -389.347480346 Force two-norm initial, final = 0.400289 1.14636e-11 Force max component initial, final = 0.371581 4.10484e-12 Final line search alpha, max atom move = 1 4.10484e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55559 | 0.55559 | 0.55559 | 0.0 | 84.33 Neigh | 0.016581 | 0.016581 | 0.016581 | 0.0 | 2.52 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 3.26 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.12 Other | | 0.06417 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1235689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235689 -389.28884 -389.28884 101.82122 -18.521467 1.2777293 322.7074 -389.28884 0 1235700 -389.29055 -389.29055 3.2469142 -9.6141906 19.495712 -0.14077849 -389.29055 0 1235800 -389.29077 -389.29077 -0.077237679 -0.21331042 0.21196879 -0.23037141 -389.29077 0 1235900 -389.29077 -389.29077 -0.43294363 -0.48505793 -0.40110373 -0.41266924 -389.29077 0 1236000 -389.29077 -389.29077 -0.00026238401 0.0022805287 -6.0540259e-06 -0.0030616267 -389.29077 0 1236100 -389.29077 -389.29077 9.0750719e-06 2.4605273e-05 5.8025922e-06 -3.1826498e-06 -389.29077 0 1236200 -389.29077 -389.29077 2.2492681e-08 2.3421947e-08 1.8520798e-08 2.5535298e-08 -389.29077 0 1236300 -389.29077 -389.29077 -2.5840689e-08 -1.6204359e-08 -2.4662815e-08 -3.6654893e-08 -389.29077 0 1236380 -389.29077 -389.29077 1.1034933e-08 1.9322335e-08 3.125593e-09 1.0656871e-08 -389.29077 0 Loop time of 0.52365 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28884047 -389.290770513 -389.290770513 Force two-norm initial, final = 0.420914 2.85131e-11 Force max component initial, final = 0.388452 2.32644e-11 Final line search alpha, max atom move = 1 2.32644e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43838 | 0.43838 | 0.43838 | 0.0 | 83.72 Neigh | 0.017281 | 0.017281 | 0.017281 | 0.0 | 3.30 Comm | 0.016765 | 0.016765 | 0.016765 | 0.0 | 3.20 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.13 Other | | 0.05042 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236380 -389.22478 -389.22478 90.598785 -21.211333 -16.861116 309.8688 -389.22478 0 1236400 -389.2267 -389.2267 -10.527876 -12.481604 -12.100969 -7.0010561 -389.2267 0 1236500 -389.22679 -389.22679 0.4839115 0.50315797 0.45680613 0.49177039 -389.22679 0 1236600 -389.22679 -389.22679 -0.011679038 0.051911693 -0.0038962418 -0.083052565 -389.22679 0 1236700 -389.22679 -389.22679 -0.045490403 -0.036379573 -0.045477082 -0.054614555 -389.22679 0 1236800 -389.22679 -389.22679 3.3542214e-07 4.5605461e-06 -2.9207314e-06 -6.335483e-07 -389.22679 0 1236900 -389.22679 -389.22679 1.2073057e-08 2.0983353e-08 1.3896916e-08 1.3389022e-09 -389.22679 0 1236927 -389.22679 -389.22679 8.2075208e-09 8.3494966e-09 3.4727356e-09 1.280033e-08 -389.22679 0 Loop time of 0.402262 on 1 procs for 547 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 = -389.224781255 -389.226788771 -389.226788771 Force two-norm initial, final = 0.409838 2.86712e-11 Force max component initial, final = 0.373044 1.54075e-11 Final line search alpha, max atom move = 1 1.54075e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3301 | 0.3301 | 0.3301 | 0.0 | 82.06 Neigh | 0.021277 | 0.021277 | 0.021277 | 0.0 | 5.29 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 3.29 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.11 Other | | 0.0371 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1236927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236927 -389.15976 -389.15976 110.00694 24.922274 -35.514457 340.61302 -389.15976 0 1237000 -389.16187 -389.16187 9.2037668 3.3672813 11.387722 12.856297 -389.16187 0 1237100 -389.16188 -389.16188 0.0012245726 -0.057611454 -0.03345931 0.094744482 -389.16188 0 1237200 -389.16188 -389.16188 -0.014807511 0.018286057 -0.068170788 0.0054621988 -389.16188 0 1237300 -389.16188 -389.16188 -1.2338452e-05 -8.0196914e-06 -9.535342e-06 -1.9460322e-05 -389.16188 0 1237387 -389.16188 -389.16188 1.5264994e-09 -1.0852765e-08 -1.6203304e-08 3.1635567e-08 -389.16188 0 Loop time of 0.331227 on 1 procs for 460 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159755248 -389.16187996 -389.16187996 Force two-norm initial, final = 0.444692 2.53852e-10 Force max component initial, final = 0.410105 5.8187e-11 Final line search alpha, max atom move = 1 5.8187e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27098 | 0.27098 | 0.27098 | 0.0 | 81.81 Neigh | 0.018583 | 0.018583 | 0.018583 | 0.0 | 5.61 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 3.31 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.11 Other | | 0.03025 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1237387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237387 -389.10116 -389.10116 152.93729 126.7444 -44.96414 377.03162 -389.10116 0 1237400 -389.10277 -389.10277 -32.720435 24.752172 -73.192845 -49.72063 -389.10277 0 1237500 -389.10311 -389.10311 0.94591492 0.25749118 2.1361586 0.44409497 -389.10311 0 1237600 -389.10311 -389.10311 0.044889758 0.051286748 -0.011298167 0.094680695 -389.10311 0 1237700 -389.10311 -389.10311 0.058997073 0.076644092 -0.021061931 0.12140906 -389.10311 0 1237800 -389.10311 -389.10311 0.0025567138 0.012308249 -0.001535411 -0.0031026966 -389.10311 0 1237900 -389.10311 -389.10311 0.0029822917 0.04217925 -0.033494005 0.00026163037 -389.10311 0 1238000 -389.10311 -389.10311 0.00031466371 0.0042166843 -0.0038856752 0.0006129821 -389.10311 0 1238100 -389.10311 -389.10311 1.4064941e-07 -3.5406181e-07 2.327094e-07 5.4330065e-07 -389.10311 0 1238200 -389.10311 -389.10311 7.2306497e-08 -6.3061374e-08 1.2679181e-07 1.5318905e-07 -389.10311 0 1238300 -389.10311 -389.10311 3.2855018e-09 9.9829596e-09 -1.1935253e-08 1.1808799e-08 -389.10311 0 1238318 -389.10311 -389.10311 -2.1752268e-09 -4.3787488e-09 -3.9070548e-09 1.760123e-09 -389.10311 0 Loop time of 0.705813 on 1 procs for 931 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 = -389.10116149 -389.103113769 -389.103113769 Force two-norm initial, final = 0.503486 7.66315e-12 Force max component initial, final = 0.45403 5.27348e-12 Final line search alpha, max atom move = 1 5.27348e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59709 | 0.59709 | 0.59709 | 0.0 | 84.60 Neigh | 0.014128 | 0.014128 | 0.014128 | 0.0 | 2.00 Comm | 0.022505 | 0.022505 | 0.022505 | 0.0 | 3.19 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.12 Other | | 0.07104 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1238318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238318 -389.05218 -389.05218 147.59295 136.81777 -45.436312 351.3974 -389.05218 0 1238400 -389.05349 -389.05349 -2.3222372 -2.9484511 -4.8100253 0.79176487 -389.05349 0 1238500 -389.05349 -389.05349 -0.20628291 0.70415484 -0.36856631 -0.95443725 -389.05349 0 1238600 -389.05349 -389.05349 -0.10622072 0.065099592 0.1267345 -0.51049625 -389.05349 0 1238700 -389.05349 -389.05349 -0.0011260396 -0.0011970296 -0.0019436988 -0.00023739038 -389.05349 0 1238800 -389.05349 -389.05349 -2.3335056e-05 -2.704426e-05 -1.9312819e-05 -2.3648089e-05 -389.05349 0 1238900 -389.05349 -389.05349 -1.3013888e-09 5.777719e-09 -9.2625588e-09 -4.1932663e-10 -389.05349 0 1239000 -389.05349 -389.05349 2.7999039e-09 7.2726339e-09 -2.1512917e-09 3.2783695e-09 -389.05349 0 1239042 -389.05349 -389.05349 2.8928546e-09 1.2311869e-09 2.5795109e-09 4.867866e-09 -389.05349 0 Loop time of 0.565109 on 1 procs for 724 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 = -389.052178777 -389.053491122 -389.053491122 Force two-norm initial, final = 0.469704 6.83244e-12 Force max component initial, final = 0.42326 5.86275e-12 Final line search alpha, max atom move = 1 5.86275e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47314 | 0.47314 | 0.47314 | 0.0 | 83.73 Neigh | 0.018187 | 0.018187 | 0.018187 | 0.0 | 3.22 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 3.21 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.12 Other | | 0.05482 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1239042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239042 -389.01469 -389.01469 120.51355 84.248755 -25.699198 302.99109 -389.01469 0 1239100 -389.01542 -389.01542 -4.5445093 -4.5703568 -4.6913526 -4.3718184 -389.01542 0 1239200 -389.01543 -389.01543 0.05748244 0.093636058 0.33610648 -0.25729521 -389.01543 0 1239300 -389.01543 -389.01543 0.063293526 0.065249889 0.062887531 0.061743157 -389.01543 0 1239400 -389.01543 -389.01543 -1.8324615e-06 0.00018831245 5.8906858e-05 -0.00025271669 -389.01543 0 1239500 -389.01543 -389.01543 3.2874428e-07 3.3690649e-07 3.5559477e-07 2.9373156e-07 -389.01543 0 1239581 -389.01543 -389.01543 -3.8239739e-09 4.0215384e-09 3.8661128e-09 -1.9359573e-08 -389.01543 0 Loop time of 0.451924 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014691026 -389.01542986 -389.01542986 Force two-norm initial, final = 0.386151 2.4364e-11 Force max component initial, final = 0.365039 2.33214e-11 Final line search alpha, max atom move = 1 2.33214e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37436 | 0.37436 | 0.37436 | 0.0 | 82.84 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 3.73 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 3.25 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.12 Other | | 0.04534 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239581 -388.9904 -388.9904 96.690512 31.6913 -4.6247787 263.00502 -388.9904 0 1239600 -388.99069 -388.99069 45.603921 25.965168 57.327959 53.518637 -388.99069 0 1239700 -388.99079 -388.99079 0.040635079 -4.5739467 -2.001619 6.6974709 -388.99079 0 1239800 -388.9908 -388.9908 -0.9288674 -0.66631447 -2.2957965 0.1755088 -388.9908 0 1239900 -388.9908 -388.9908 -0.95429299 -0.98951769 -1.1314714 -0.74188986 -388.9908 0 1240000 -388.9908 -388.9908 0.028436007 -0.0025648414 -0.030121542 0.1179944 -388.9908 0 1240100 -388.9908 -388.9908 -0.0028551331 -0.0045596512 -0.0022814327 -0.0017243154 -388.9908 0 1240200 -388.9908 -388.9908 6.2247049e-05 -8.5684406e-05 8.3329493e-05 0.00018909606 -388.9908 0 1240298 -388.9908 -388.9908 -6.0921439e-07 -7.0127246e-07 -4.7045694e-07 -6.5591377e-07 -388.9908 0 Loop time of 0.6189 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 = -388.990395957 -388.990799985 -388.990799985 Force two-norm initial, final = 0.321543 1.78624e-09 Force max component initial, final = 0.316925 8.4518e-10 Final line search alpha, max atom move = 1 8.4518e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47473 | 0.47473 | 0.47473 | 0.0 | 76.71 Neigh | 0.065549 | 0.065549 | 0.065549 | 0.0 | 10.59 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 3.51 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.05608 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 160 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 : 1240298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240298 -388.97809 -388.97809 129.02252 60.350022 17.273305 309.44425 -388.97809 0 1240300 -388.97815 -388.97815 -6.0531841 -1.2248723 -2.8370484 -14.097632 -388.97815 0 1240400 -388.97859 -388.97859 -5.2123989 -4.5373478 -2.025454 -9.0743951 -388.97859 0 1240500 -388.9786 -388.9786 2.5478109 1.2477129 5.5966497 0.79907002 -388.9786 0 1240600 -388.97861 -388.97861 1.1312089 1.6779142 0.64075459 1.0749578 -388.97861 0 1240700 -388.97861 -388.97861 -0.006662534 -0.016877699 -0.011155789 0.0080458858 -388.97861 0 1240800 -388.97861 -388.97861 -0.0015000491 0.0079908713 -0.011971346 -0.00051967292 -388.97861 0 1240900 -388.97861 -388.97861 1.6784328e-05 7.7975113e-05 7.1605153e-05 -9.9227283e-05 -388.97861 0 1241000 -388.97861 -388.97861 5.5651043e-07 2.4591591e-06 1.777362e-06 -2.5669899e-06 -388.97861 0 1241100 -388.97861 -388.97861 -2.5805349e-08 -1.3379498e-07 -8.0540943e-08 1.3691987e-07 -388.97861 0 1241145 -388.97861 -388.97861 -8.5198633e-08 -9.5815846e-08 -1.0976156e-07 -5.0018497e-08 -388.97861 0 Loop time of 0.686911 on 1 procs for 847 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 = -388.978090139 -388.978607706 -388.978607706 Force two-norm initial, final = 0.382534 1.87556e-10 Force max component initial, final = 0.37294 1.32326e-10 Final line search alpha, max atom move = 1 1.32326e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55563 | 0.55563 | 0.55563 | 0.0 | 80.89 Neigh | 0.0376 | 0.0376 | 0.0376 | 0.0 | 5.47 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 3.42 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.06913 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1241145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241145 -388.97771 -388.97771 151.4897 86.238939 35.943182 332.28699 -388.97771 0 1241200 -388.97827 -388.97827 7.1515832 4.7226893 -4.1440857 20.876146 -388.97827 0 1241300 -388.97831 -388.97831 -1.6376016 -2.5500719 -4.0864833 1.7237506 -388.97831 0 1241400 -388.97831 -388.97831 -0.23585937 0.23989651 -1.5330552 0.58558059 -388.97831 0 1241500 -388.97831 -388.97831 -0.0066746289 0.0085254864 -0.0069848802 -0.021564493 -388.97831 0 1241600 -388.97831 -388.97831 -3.6664948e-05 0.0022515075 -0.00029911682 -0.0020623855 -388.97831 0 1241700 -388.97831 -388.97831 4.8771367e-05 0.00018181032 2.7620781e-06 -3.82583e-05 -388.97831 0 1241800 -388.97831 -388.97831 1.42041e-05 3.2361303e-05 5.300095e-05 -4.2749952e-05 -388.97831 0 1241900 -388.97831 -388.97831 1.3564912e-06 1.0444849e-06 7.7179668e-07 2.253192e-06 -388.97831 0 1242000 -388.97831 -388.97831 9.1128443e-09 1.2432531e-08 3.2382098e-08 -1.7476096e-08 -388.97831 0 1242036 -388.97831 -388.97831 2.1391902e-08 2.3123599e-08 1.3423409e-08 2.7628698e-08 -388.97831 0 Loop time of 0.792846 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.977710634 -388.978307403 -388.978307403 Force two-norm initial, final = 0.418034 4.87674e-11 Force max component initial, final = 0.400546 3.33004e-11 Final line search alpha, max atom move = 1 3.33004e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64823 | 0.64823 | 0.64823 | 0.0 | 81.76 Neigh | 0.034039 | 0.034039 | 0.034039 | 0.0 | 4.29 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 3.50 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.13 Other | | 0.08167 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 1242036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242036 -388.99079 -388.99079 151.90191 89.350426 57.397416 308.95787 -388.99079 0 1242100 -388.99128 -388.99128 -0.62061902 -4.3252564 3.4630435 -0.99964415 -388.99128 0 1242200 -388.9913 -388.9913 -0.1958292 -0.11789953 -1.073771 0.60418295 -388.9913 0 1242300 -388.9913 -388.9913 0.0047568878 0.0069230753 0.0049561227 0.0023914655 -388.9913 0 Loop time of 0.228818 on 1 procs for 264 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 = -388.990793732 -388.991299059 -388.991299059 Force two-norm initial, final = 0.395453 1.32484e-05 Force max component initial, final = 0.372509 8.3489e-06 Final line search alpha, max atom move = 1 8.3489e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18049 | 0.18049 | 0.18049 | 0.0 | 78.88 Neigh | 0.017609 | 0.017609 | 0.017609 | 0.0 | 7.70 Comm | 0.0082145 | 0.0082145 | 0.0082145 | 0.0 | 3.59 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.11 Other | | 0.02218 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242300 -389.01623 -389.01623 69.73514 -34.282817 75.210488 168.27775 -389.01623 0 1242400 -389.01641 -389.01641 -3.774863 2.3448226 -3.3720296 -10.297382 -389.01641 0 1242500 -389.01642 -389.01642 0.39608841 0.60747609 0.080349898 0.50043924 -389.01642 0 1242600 -389.01642 -389.01642 -0.001781002 0.0046246559 0.0020574868 -0.012025149 -389.01642 0 1242700 -389.01642 -389.01642 -0.0024510107 -0.00210538 -0.0031070849 -0.0021405671 -389.01642 0 1242800 -389.01642 -389.01642 2.2039523e-07 4.9679214e-07 7.8903833e-07 -6.246448e-07 -389.01642 0 1242880 -389.01642 -389.01642 2.9209083e-08 3.3995404e-08 2.825184e-08 2.5380005e-08 -389.01642 0 Loop time of 0.50477 on 1 procs for 580 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 = -389.016233518 -389.016416863 -389.016416863 Force two-norm initial, final = 0.22915 7.05156e-11 Force max component initial, final = 0.202938 4.1007e-11 Final line search alpha, max atom move = 1 4.1007e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41886 | 0.41886 | 0.41886 | 0.0 | 82.98 Neigh | 0.015281 | 0.015281 | 0.015281 | 0.0 | 3.03 Comm | 0.017398 | 0.017398 | 0.017398 | 0.0 | 3.45 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.14 Other | | 0.05239 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1242880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242880 -389.04999 -389.04999 1.4675349 -127.80874 94.779551 37.431792 -389.04999 0 1242900 -389.05032 -389.05032 0.26015575 -3.8298323 1.8946911 2.7156085 -389.05032 0 1243000 -389.05032 -389.05032 0.07354259 0.7758922 -0.30923305 -0.24603138 -389.05032 0 1243100 -389.05032 -389.05032 0.36069063 0.25295435 0.41917495 0.40994259 -389.05032 0 1243200 -389.05032 -389.05032 0.013949425 0.074239558 -0.04450072 0.012109437 -389.05032 0 1243300 -389.05032 -389.05032 -2.9463801e-05 -0.00024282811 -0.00010239453 0.00025683123 -389.05032 0 1243400 -389.05032 -389.05032 -5.4202958e-05 -6.6479531e-05 -4.9249504e-05 -4.6879839e-05 -389.05032 0 1243500 -389.05032 -389.05032 -3.3427971e-07 -3.4913301e-07 -3.5646745e-07 -2.9723868e-07 -389.05032 0 1243600 -389.05032 -389.05032 -6.5233782e-10 3.5452599e-10 8.6384299e-10 -3.1753824e-09 -389.05032 0 1243700 -389.05032 -389.05032 8.0904277e-09 9.4903397e-10 1.0474247e-08 1.2848002e-08 -389.05032 0 1243725 -389.05032 -389.05032 -1.4894655e-09 -1.3500616e-09 -1.6809614e-09 -1.4373734e-09 -389.05032 0 Loop time of 0.86121 on 1 procs for 845 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 = -389.049986825 -389.050318415 -389.050318415 Force two-norm initial, final = 0.208588 3.79078e-12 Force max component initial, final = 0.154148 2.027e-12 Final line search alpha, max atom move = 1 2.027e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71011 | 0.71011 | 0.71011 | 0.0 | 82.45 Neigh | 0.0061877 | 0.0061877 | 0.0061877 | 0.0 | 0.72 Comm | 0.036825 | 0.036825 | 0.036825 | 0.0 | 4.28 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.12 Other | | 0.1069 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1243725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243725 -389.09011 -389.09011 -34.132461 -147.63925 111.85008 -66.608214 -389.09011 0 1243800 -389.09086 -389.09086 -0.45141393 -1.0179641 -0.12788964 -0.20838808 -389.09086 0 1243900 -389.09086 -389.09086 -0.05843361 -0.051822076 -0.058798753 -0.064680002 -389.09086 0 1244000 -389.09086 -389.09086 -0.0012854866 -0.0013256213 -0.001209274 -0.0013215645 -389.09086 0 1244100 -389.09086 -389.09086 -2.3096897e-05 -2.305349e-05 -2.3415106e-05 -2.2822094e-05 -389.09086 0 1244200 -389.09086 -389.09086 -8.756149e-08 -7.1303977e-08 -8.1354433e-08 -1.1002606e-07 -389.09086 0 1244300 -389.09086 -389.09086 7.2606038e-09 1.0069996e-08 2.7743141e-09 8.9375012e-09 -389.09086 0 1244354 -389.09086 -389.09086 -4.7335352e-09 -1.729778e-09 -7.3555211e-09 -5.1153065e-09 -389.09086 0 Loop time of 0.71196 on 1 procs for 629 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 = -389.090106016 -389.090859804 -389.090859804 Force two-norm initial, final = 0.25608 1.11512e-11 Force max component initial, final = 0.178061 8.86825e-12 Final line search alpha, max atom move = 1 8.86825e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60513 | 0.60513 | 0.60513 | 0.0 | 85.00 Neigh | 0.0075099 | 0.0075099 | 0.0075099 | 0.0 | 1.05 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 2.49 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.08078 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244354 -389.13587 -389.13587 -70.404831 -138.43678 101.61365 -174.39136 -389.13587 0 1244400 -389.1373 -389.1373 -0.47626427 0.3167068 -1.9835767 0.23807705 -389.1373 0 1244500 -389.13733 -389.13733 0.24067043 0.62818536 0.18555276 -0.09172684 -389.13733 0 1244600 -389.13733 -389.13733 0.6839594 0.17072077 0.57943833 1.3017191 -389.13733 0 1244700 -389.13733 -389.13733 0.36508711 0.62305952 0.19984918 0.27235262 -389.13733 0 1244800 -389.13733 -389.13733 0.0026932523 -0.00050096985 0.01211678 -0.0035360529 -389.13733 0 1244900 -389.13733 -389.13733 0.00029442845 0.00026458811 0.00033420971 0.00028448753 -389.13733 0 1245000 -389.13733 -389.13733 1.7467752e-05 3.2365723e-05 -2.9305719e-06 2.2968106e-05 -389.13733 0 1245100 -389.13733 -389.13733 6.135801e-08 6.6717e-08 5.2785807e-08 6.4571222e-08 -389.13733 0 1245200 -389.13733 -389.13733 -3.1917433e-08 -4.8583607e-08 -2.7032188e-09 -4.4465471e-08 -389.13733 0 1245250 -389.13733 -389.13733 -5.3391181e-09 -3.8685799e-09 -8.5342942e-09 -3.6144803e-09 -389.13733 0 Loop time of 0.857316 on 1 procs for 896 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 = -389.135867119 -389.137330454 -389.137330454 Force two-norm initial, final = 0.320352 1.22539e-11 Force max component initial, final = 0.210307 1.02876e-11 Final line search alpha, max atom move = 1 1.02876e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7389 | 0.7389 | 0.7389 | 0.0 | 86.19 Neigh | 0.014241 | 0.014241 | 0.014241 | 0.0 | 1.66 Comm | 0.025181 | 0.025181 | 0.025181 | 0.0 | 2.94 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.11 Other | | 0.07788 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245250 -389.18609 -389.18609 -86.336594 -95.612174 68.669459 -232.06707 -389.18609 0 1245300 -389.18776 -389.18776 -15.995076 2.639917 -25.59027 -25.034875 -389.18776 0 1245400 -389.18779 -389.18779 -0.67682323 -0.66222268 -0.77955393 -0.58869307 -389.18779 0 1245500 -389.18779 -389.18779 0.10766486 0.084428948 0.11647367 0.12209196 -389.18779 0 1245600 -389.18779 -389.18779 0.0017006901 0.004435976 0.0016102119 -0.00094411767 -389.18779 0 1245700 -389.18779 -389.18779 -4.6627557e-06 -4.6972858e-06 -4.0447989e-06 -5.2461824e-06 -389.18779 0 1245712 -389.18779 -389.18779 -1.6631015e-05 -1.341343e-05 -2.5645128e-05 -1.0834488e-05 -389.18779 0 Loop time of 0.434552 on 1 procs for 462 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 = -389.186093424 -389.187787381 -389.187787381 Force two-norm initial, final = 0.33947 4.65642e-08 Force max component initial, final = 0.279818 3.09097e-08 Final line search alpha, max atom move = 1 3.09097e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34726 | 0.34726 | 0.34726 | 0.0 | 79.91 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 4.31 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 3.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.05392 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 36 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 : 1245712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245712 -389.23648 -389.23648 -98.330407 -59.559318 35.4144 -270.8463 -389.23648 0 1245800 -389.23811 -389.23811 5.8504896 3.0887119 8.544697 5.9180599 -389.23811 0 1245900 -389.23812 -389.23812 -0.11270435 -0.33193226 -0.60138215 0.59520137 -389.23812 0 1246000 -389.23812 -389.23812 -0.34453536 -0.36743313 -0.23024526 -0.4359277 -389.23812 0 1246100 -389.23812 -389.23812 0.3483241 0.33231249 0.57151305 0.14114676 -389.23812 0 1246200 -389.23812 -389.23812 -0.077583304 0.0096218668 -0.066091089 -0.17628069 -389.23812 0 1246300 -389.23812 -389.23812 -0.1112493 -0.13816999 -0.1052 -0.090377889 -389.23812 0 1246400 -389.23812 -389.23812 -0.0017920043 -0.024078858 0.0039999747 0.01470287 -389.23812 0 1246500 -389.23812 -389.23812 -0.00022866699 -0.00050186013 -0.00028376252 9.9621669e-05 -389.23812 0 1246600 -389.23812 -389.23812 5.5298502e-09 -8.2968153e-09 1.7880701e-08 7.0056652e-09 -389.23812 0 1246700 -389.23812 -389.23812 -1.4302091e-08 -1.4365476e-08 -1.6449161e-08 -1.2091634e-08 -389.23812 0 1246747 -389.23812 -389.23812 2.0679429e-09 2.1300232e-09 3.4626945e-09 6.1111106e-10 -389.23812 0 Loop time of 1.16203 on 1 procs for 1035 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 = -389.236483862 -389.238116032 -389.238116032 Force two-norm initial, final = 0.357533 5.34175e-12 Force max component initial, final = 0.326521 4.17295e-12 Final line search alpha, max atom move = 1 4.17295e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96394 | 0.96394 | 0.96394 | 0.0 | 82.95 Neigh | 0.050322 | 0.050322 | 0.050322 | 0.0 | 4.33 Comm | 0.032092 | 0.032092 | 0.032092 | 0.0 | 2.76 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.10 Other | | 0.1143 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1246747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246747 -389.2825 -389.2825 -87.555538 6.3219629 18.239651 -287.22823 -389.2825 0 1246800 -389.28383 -389.28383 -1.3688963 -5.9972401 -7.8193917 9.7099429 -389.28383 0 1246900 -389.28385 -389.28385 -0.8170983 -0.28653957 1.0997711 -3.2645264 -389.28385 0 1247000 -389.28386 -389.28386 -0.81737044 -0.86133406 -0.8429368 -0.74784046 -389.28386 0 1247100 -389.28386 -389.28386 0.030222828 -0.14468081 0.083323789 0.1520255 -389.28386 0 1247200 -389.28386 -389.28386 -6.7793212e-05 -0.00014798282 -7.714919e-05 2.1752378e-05 -389.28386 0 1247300 -389.28386 -389.28386 -1.0684292e-07 -5.2600105e-08 -3.1917479e-08 -2.3601119e-07 -389.28386 0 1247400 -389.28386 -389.28386 1.5927446e-08 1.5684042e-08 1.6446987e-08 1.5651309e-08 -389.28386 0 1247464 -389.28386 -389.28386 9.5205275e-10 3.9704839e-10 -4.9548784e-10 2.9545977e-09 -389.28386 0 Loop time of 0.882856 on 1 procs for 717 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282504671 -389.283857803 -389.283857803 Force two-norm initial, final = 0.360667 4.31353e-12 Force max component initial, final = 0.346205 3.56212e-12 Final line search alpha, max atom move = 1 3.56212e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72377 | 0.72377 | 0.72377 | 0.0 | 81.98 Neigh | 0.022664 | 0.022664 | 0.022664 | 0.0 | 2.57 Comm | 0.053255 | 0.053255 | 0.053255 | 0.0 | 6.03 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.09 Other | | 0.0822 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1247464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247464 -389.31883 -389.31883 -47.399142 95.186068 17.793282 -255.17678 -389.31883 0 1247500 -389.31956 -389.31956 3.3817585 4.2079397 -0.14545058 6.0827864 -389.31956 0 1247600 -389.31961 -389.31961 -1.0649674 -4.9243842 1.9568973 -0.22741519 -389.31961 0 1247700 -389.31961 -389.31961 0.00058947153 -0.007691797 -0.037167371 0.046627583 -389.31961 0 1247800 -389.31961 -389.31961 -0.00059490892 -0.021051796 0.0079637544 0.011303315 -389.31961 0 1247900 -389.31961 -389.31961 -1.6256725e-06 -1.234633e-05 6.0059918e-06 1.4633213e-06 -389.31961 0 1248000 -389.31961 -389.31961 3.1294575e-07 2.4929625e-07 3.6914359e-07 3.2039742e-07 -389.31961 0 1248100 -389.31961 -389.31961 -1.6850598e-09 1.4904211e-09 -2.9417446e-09 -3.6038559e-09 -389.31961 0 1248117 -389.31961 -389.31961 -1.0721627e-09 -2.487605e-09 -2.7806423e-09 2.0517591e-09 -389.31961 0 Loop time of 0.744482 on 1 procs for 653 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 = -389.318832811 -389.319612391 -389.319612391 Force two-norm initial, final = 0.335012 6.13911e-12 Force max component initial, final = 0.307519 3.35041e-12 Final line search alpha, max atom move = 1 3.35041e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60386 | 0.60386 | 0.60386 | 0.0 | 81.11 Neigh | 0.02372 | 0.02372 | 0.02372 | 0.0 | 3.19 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 4.49 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.08265 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1248117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248117 -389.33936 -389.33936 -9.2276829 135.76484 26.866116 -190.31401 -389.33936 0 1248200 -389.33962 -389.33962 0.13673277 0.1419161 0.13084744 0.13743475 -389.33962 0 1248300 -389.33962 -389.33962 0.55644501 0.63235425 0.61868723 0.41829354 -389.33962 0 1248400 -389.33962 -389.33962 0.0029099229 -0.01743379 -0.073391911 0.09955547 -389.33962 0 1248500 -389.33962 -389.33962 -0.0042414078 0.061048879 0.078966419 -0.15273952 -389.33962 0 1248600 -389.33962 -389.33962 0.00068918717 -0.00063324994 0.0023457002 0.00035511127 -389.33962 0 1248700 -389.33962 -389.33962 -3.4320741e-07 1.2371209e-06 -1.4627359e-06 -8.0400714e-07 -389.33962 0 1248800 -389.33962 -389.33962 -2.424342e-07 -2.7214156e-07 -2.4745025e-07 -2.0771079e-07 -389.33962 0 1248900 -389.33962 -389.33962 4.0250159e-09 5.3831016e-09 4.086116e-09 2.6058302e-09 -389.33962 0 1248913 -389.33962 -389.33962 -3.9068967e-09 -1.0701771e-08 -1.085026e-09 6.6107462e-11 -389.33962 0 Loop time of 0.66071 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339357332 -389.339623992 -389.339623992 Force two-norm initial, final = 0.284644 1.46491e-11 Force max component initial, final = 0.229328 1.28921e-11 Final line search alpha, max atom move = 1 1.28921e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5544 | 0.5544 | 0.5544 | 0.0 | 83.91 Neigh | 0.014472 | 0.014472 | 0.014472 | 0.0 | 2.19 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 3.27 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.13 Other | | 0.06924 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1248913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248913 -389.34042 -389.34042 -22.969905 89.055479 7.0684449 -165.03364 -389.34042 0 1249000 -389.34057 -389.34057 -2.9333547 -5.1224108 2.3133771 -5.9910304 -389.34057 0 1249100 -389.34058 -389.34058 0.21286055 -0.57058092 0.35274228 0.8564203 -389.34058 0 1249200 -389.34058 -389.34058 -0.0011471109 0.0054573736 0.23882903 -0.24772774 -389.34058 0 1249300 -389.34058 -389.34058 0.0058344565 0.075886215 -0.081633127 0.023250281 -389.34058 0 1249400 -389.34058 -389.34058 0.0015275408 -2.1057481e-05 0.0038588816 0.00074479823 -389.34058 0 1249500 -389.34058 -389.34058 4.4740109e-06 -8.4050868e-07 3.6888368e-06 1.0573704e-05 -389.34058 0 1249600 -389.34058 -389.34058 4.8638976e-08 2.0129715e-07 -4.8759191e-08 -6.6210279e-09 -389.34058 0 1249700 -389.34058 -389.34058 5.5375028e-10 3.0620313e-09 1.006789e-08 -1.1468671e-08 -389.34058 0 1249716 -389.34058 -389.34058 -3.2608198e-09 -7.5395209e-09 -3.9404982e-09 1.6975595e-09 -389.34058 0 Loop time of 1.00701 on 1 procs for 803 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 = -389.340418317 -389.340575447 -389.340575447 Force two-norm initial, final = 0.227329 1.32718e-11 Force max component initial, final = 0.198859 9.08288e-12 Final line search alpha, max atom move = 1 9.08288e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86872 | 0.86872 | 0.86872 | 0.0 | 86.27 Neigh | 0.012233 | 0.012233 | 0.012233 | 0.0 | 1.21 Comm | 0.03041 | 0.03041 | 0.03041 | 0.0 | 3.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.08 Other | | 0.09469 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1249716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249716 -389.32094 -389.32094 -21.794443 33.976662 -20.233247 -79.126744 -389.32094 0 1249800 -389.32116 -389.32116 -0.021234977 -0.28810276 0.35270753 -0.1283097 -389.32116 0 1249900 -389.32116 -389.32116 -0.0024864245 -0.0020425028 -0.0036023377 -0.0018144328 -389.32116 0 1250000 -389.32116 -389.32116 5.2091002e-05 -0.00033388342 0.00013314311 0.00035701332 -389.32116 0 1250100 -389.32116 -389.32116 -4.4138288e-06 4.2813001e-06 -1.3634353e-05 -3.8884335e-06 -389.32116 0 1250200 -389.32116 -389.32116 -8.1500562e-08 -5.2486951e-08 -6.8390697e-08 -1.2362404e-07 -389.32116 0 1250281 -389.32116 -389.32116 6.3868734e-09 3.5702255e-09 1.5208902e-08 3.8149243e-10 -389.32116 0 Loop time of 0.479839 on 1 procs for 565 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 = -389.320942513 -389.321157989 -389.321157989 Force two-norm initial, final = 0.121349 1.99315e-11 Force max component initial, final = 0.0953409 1.83248e-11 Final line search alpha, max atom move = 1 1.83248e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41188 | 0.41188 | 0.41188 | 0.0 | 85.84 Neigh | 0.0028706 | 0.0028706 | 0.0028706 | 0.0 | 0.60 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 4.13 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.11 Other | | 0.04462 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1250281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250281 -389.27991 -389.27991 -3.8302769 -19.487807 -40.666161 48.663138 -389.27991 0 1250300 -389.28063 -389.28063 -0.68540197 -2.9764832 1.419832 -0.49955466 -389.28063 0 1250400 -389.28064 -389.28064 -2.1221043 -0.48857689 -3.6413645 -2.2363716 -389.28064 0 1250500 -389.28064 -389.28064 -0.62893052 -1.0627328 -0.23430558 -0.58975314 -389.28064 0 1250600 -389.28064 -389.28064 -0.23437474 -0.35602167 -0.12431186 -0.22279069 -389.28064 0 1250700 -389.28064 -389.28064 0.071675095 0.080565689 0.050880507 0.083579089 -389.28064 0 1250800 -389.28064 -389.28064 -8.0330158e-06 -2.3038504e-05 -5.7490421e-06 4.6884985e-06 -389.28064 0 1250900 -389.28064 -389.28064 -2.5361814e-08 -1.3938177e-07 8.6177651e-08 -2.2881325e-08 -389.28064 0 1251000 -389.28064 -389.28064 -1.2304258e-08 -5.5251935e-09 -1.4659086e-08 -1.6728495e-08 -389.28064 0 1251100 -389.28064 -389.28064 -3.0183341e-09 -2.4560557e-09 -5.1291016e-10 -6.0860364e-09 -389.28064 0 1251112 -389.28064 -389.28064 -8.2982337e-10 -9.3407239e-10 -9.3708074e-10 -6.1831698e-10 -389.28064 0 Loop time of 1.26285 on 1 procs for 831 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 = -389.279912313 -389.280636846 -389.280636846 Force two-norm initial, final = 0.13505 2.11684e-12 Force max component initial, final = 0.0586334 1.12909e-12 Final line search alpha, max atom move = 1 1.12909e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 85.21 Neigh | 0.019614 | 0.019614 | 0.019614 | 0.0 | 1.55 Comm | 0.053456 | 0.053456 | 0.053456 | 0.0 | 4.23 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.07 Other | | 0.1127 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1251112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251112 -389.21891 -389.21891 5.1219926 -78.512999 -53.513173 147.39215 -389.21891 0 1251200 -389.22031 -389.22031 -0.46635751 -2.2160311 -0.83235262 1.6493112 -389.22031 0 1251300 -389.22031 -389.22031 0.12019888 0.7065042 0.21366564 -0.55957319 -389.22031 0 1251400 -389.22032 -389.22032 0.0012645089 0.0057440092 -0.0066773504 0.0047268679 -389.22032 0 1251500 -389.22032 -389.22032 -6.8734235e-06 0.00018839478 -0.0001858219 -2.3193151e-05 -389.22032 0 1251526 -389.22032 -389.22032 -6.2400442e-06 -7.4323159e-05 5.9956212e-05 -4.3531853e-06 -389.22032 0 Loop time of 0.619822 on 1 procs for 414 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 = -389.218910405 -389.220315033 -389.220315033 Force two-norm initial, final = 0.25868 1.16216e-07 Force max component initial, final = 0.17759 8.95636e-08 Final line search alpha, max atom move = 1 8.95636e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54565 | 0.54565 | 0.54565 | 0.0 | 88.03 Neigh | 0.0069327 | 0.0069327 | 0.0069327 | 0.0 | 1.12 Comm | 0.010236 | 0.010236 | 0.010236 | 0.0 | 1.65 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.06 Other | | 0.05654 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1251526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251526 -389.14147 -389.14147 4.4758001 -137.49065 -69.903935 220.82199 -389.14147 0 1251600 -389.14357 -389.14357 8.7314308 12.76442 8.2585854 5.1712869 -389.14357 0 1251700 -389.14358 -389.14358 -0.23435735 -1.8086293 0.89162395 0.21393335 -389.14358 0 1251800 -389.14358 -389.14358 -0.74113774 -0.5515523 -0.73215359 -0.93970733 -389.14358 0 1251900 -389.14358 -389.14358 0.020012492 0.01876214 0.020929157 0.020346181 -389.14358 0 1252000 -389.14358 -389.14358 -8.9458443e-05 -8.6503765e-05 -0.00010093936 -8.0932205e-05 -389.14358 0 1252100 -389.14358 -389.14358 4.4757666e-08 1.6382765e-08 5.8377678e-08 5.9512554e-08 -389.14358 0 1252200 -389.14358 -389.14358 1.7688913e-09 2.3450433e-09 2.4504651e-09 5.1116542e-10 -389.14358 0 1252238 -389.14358 -389.14358 1.1534714e-09 1.9185561e-09 -2.3023669e-10 1.7720949e-09 -389.14358 0 Loop time of 0.645685 on 1 procs for 712 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 = -389.141468472 -389.143583935 -389.143583935 Force two-norm initial, final = 0.37161 4.00747e-12 Force max component initial, final = 0.266065 2.31217e-12 Final line search alpha, max atom move = 1 2.31217e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52571 | 0.52571 | 0.52571 | 0.0 | 81.42 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 2.30 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 3.06 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.08447 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1252238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252238 -389.05328 -389.05328 24.543736 -153.89558 -71.583752 299.11055 -389.05328 0 1252300 -389.05623 -389.05623 1.4588393 1.2898018 1.9613597 1.1253565 -389.05623 0 1252400 -389.05624 -389.05624 -2.3962506 -2.4201417 -1.3705347 -3.3980755 -389.05624 0 1252500 -389.05625 -389.05625 -0.69254554 -0.84991023 -0.33785094 -0.88987544 -389.05625 0 1252600 -389.05625 -389.05625 0.18996634 0.19490929 0.18854374 0.186446 -389.05625 0 1252700 -389.05625 -389.05625 0.00021904106 -0.021423314 0.011632434 0.010448004 -389.05625 0 1252800 -389.05625 -389.05625 -0.000154615 -0.00042302768 -0.00048708985 0.00044627251 -389.05625 0 1252900 -389.05625 -389.05625 9.3145598e-05 7.295878e-05 0.00014752295 5.8955063e-05 -389.05625 0 1253000 -389.05625 -389.05625 -5.4636071e-07 -6.2504354e-07 -6.3853656e-07 -3.7550204e-07 -389.05625 0 1253100 -389.05625 -389.05625 -1.3538837e-09 -3.1477336e-09 -4.0229349e-10 -5.1162401e-10 -389.05625 0 1253175 -389.05625 -389.05625 2.8422115e-09 2.6968502e-09 3.370114e-09 2.4596703e-09 -389.05625 0 Loop time of 1.02291 on 1 procs for 937 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 = -389.05328213 -389.056245765 -389.056245765 Force two-norm initial, final = 0.464064 6.45879e-12 Force max component initial, final = 0.360398 4.06098e-12 Final line search alpha, max atom move = 1 4.06098e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88095 | 0.88095 | 0.88095 | 0.0 | 86.12 Neigh | 0.012225 | 0.012225 | 0.012225 | 0.0 | 1.20 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.49 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.10 Other | | 0.103 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1253175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253175 -388.96324 -388.96324 105.18583 -71.589887 -40.17738 427.32475 -388.96324 0 1253200 -388.96739 -388.96739 -11.962537 -7.0809577 -15.90813 -12.898524 -388.96739 0 1253300 -388.96759 -388.96759 -3.1030657 -2.3927891 -2.1479941 -4.768414 -388.96759 0 1253400 -388.96759 -388.96759 -0.1991737 -0.5143173 -0.17554327 0.092339471 -388.96759 0 1253500 -388.96759 -388.96759 0.00017358933 -0.00057457788 0.0018161242 -0.00072077831 -388.96759 0 1253600 -388.96759 -388.96759 1.2440284e-06 -7.907019e-06 1.5872457e-05 -4.2333525e-06 -388.96759 0 1253700 -388.96759 -388.96759 -1.5951826e-08 -1.2751414e-08 -2.2918956e-08 -1.2185107e-08 -388.96759 0 1253701 -388.96759 -388.96759 2.2831401e-09 5.1835654e-09 -3.0386033e-09 4.7044583e-09 -388.96759 0 Loop time of 0.504957 on 1 procs for 526 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 = -388.96323966 -388.967594843 -388.967594843 Force two-norm initial, final = 0.575667 1.24183e-11 Force max component initial, final = 0.514914 6.2485e-12 Final line search alpha, max atom move = 1 6.2485e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39251 | 0.39251 | 0.39251 | 0.0 | 77.73 Neigh | 0.039554 | 0.039554 | 0.039554 | 0.0 | 7.83 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 2.93 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.05748 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 83 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 : 1253701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253701 -389.01377 -389.01377 -103.84685 -9.8656979 6.581576 -308.25642 -389.01377 0 1253800 -389.01496 -389.01496 -0.35261965 -0.55233874 0.43465924 -0.94017946 -389.01496 0 1253900 -389.01496 -389.01496 0.091253195 0.48574275 -0.061716957 -0.15026621 -389.01496 0 1254000 -389.01496 -389.01496 0.027551856 0.0017297001 0.019282855 0.061643013 -389.01496 0 1254100 -389.01496 -389.01496 -0.0011876275 0.028322919 -0.018942198 -0.012943604 -389.01496 0 1254200 -389.01496 -389.01496 4.5082883e-06 -6.4931555e-05 0.00014144941 -6.2992994e-05 -389.01496 0 1254300 -389.01496 -389.01496 -2.212133e-07 -8.8682729e-08 -3.687607e-07 -2.0619649e-07 -389.01496 0 1254400 -389.01496 -389.01496 1.48873e-09 4.5625898e-10 3.5932945e-09 4.1663646e-10 -389.01496 0 1254447 -389.01496 -389.01496 -1.2971255e-09 -4.4524166e-09 2.7538853e-09 -2.1928451e-09 -389.01496 0 Loop time of 0.720106 on 1 procs for 746 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 = -389.013765062 -389.014958678 -389.014958678 Force two-norm initial, final = 0.384588 8.40065e-12 Force max component initial, final = 0.371526 5.36481e-12 Final line search alpha, max atom move = 1 5.36481e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59025 | 0.59025 | 0.59025 | 0.0 | 81.97 Neigh | 0.030759 | 0.030759 | 0.030759 | 0.0 | 4.27 Comm | 0.041097 | 0.041097 | 0.041097 | 0.0 | 5.71 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 Other | | 0.05716 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 72 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 : 1254447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254447 -388.93227 -388.93227 176.95947 76.212553 -31.709339 486.3752 -388.93227 0 1254500 -388.93664 -388.93664 -2.1970574 -3.7771299 -6.5389653 3.724923 -388.93664 0 1254600 -388.93674 -388.93674 -2.6410403 -2.5860583 -2.7707333 -2.5663293 -388.93674 0 1254700 -388.93677 -388.93677 1.1010468 1.2550594 0.9290011 1.1190799 -388.93677 0 1254800 -388.93677 -388.93677 0.37175105 0.092425325 0.10281697 0.92001085 -388.93677 0 1254900 -388.93677 -388.93677 -0.011881665 -0.019159759 0.018515243 -0.035000479 -388.93677 0 1255000 -388.93677 -388.93677 5.452227e-06 -4.1370035e-06 -7.3961458e-07 2.1233299e-05 -388.93677 0 1255100 -388.93677 -388.93677 -1.4242346e-07 -5.6640193e-08 -1.6651312e-07 -2.0411706e-07 -388.93677 0 1255200 -388.93677 -388.93677 9.1194972e-10 1.6586163e-10 -8.2778418e-10 3.3977717e-09 -388.93677 0 1255204 -388.93677 -388.93677 -5.0683623e-09 -6.7110872e-09 -1.0272412e-08 1.7784125e-09 -388.93677 0 Loop time of 0.739471 on 1 procs for 757 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.93227158 -388.936770964 -388.936770964 Force two-norm initial, final = 0.637189 1.57124e-11 Force max component initial, final = 0.586088 1.23849e-11 Final line search alpha, max atom move = 1 1.23849e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61764 | 0.61764 | 0.61764 | 0.0 | 83.53 Neigh | 0.034191 | 0.034191 | 0.034191 | 0.0 | 4.62 Comm | 0.028564 | 0.028564 | 0.028564 | 0.0 | 3.86 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.05821 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1255204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255204 -388.86638 -388.86638 225.62952 220.17272 -46.793689 503.50953 -388.86638 0 1255300 -388.87062 -388.87062 8.9854728 14.877137 2.7934838 9.2857979 -388.87062 0 1255400 -388.87064 -388.87064 0.47712834 0.50015528 0.43093875 0.500291 -388.87064 0 1255500 -388.87064 -388.87064 -0.22260557 -0.1782678 -0.39373981 -0.095809118 -388.87064 0 1255600 -388.87064 -388.87064 0.00057121171 0.010968263 -0.022535681 0.013281053 -388.87064 0 1255700 -388.87064 -388.87064 -8.9739039e-05 -7.815672e-05 -8.4813404e-05 -0.00010624699 -388.87064 0 1255800 -388.87064 -388.87064 -1.0742027e-08 -1.173389e-06 -1.1126776e-07 1.2524307e-06 -388.87064 0 1255882 -388.87064 -388.87064 1.0049289e-08 7.0011733e-09 7.8444284e-09 1.5302266e-08 -388.87064 0 Loop time of 0.560924 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866379946 -388.870637839 -388.870637839 Force two-norm initial, final = 0.695547 6.60729e-11 Force max component initial, final = 0.606954 1.84445e-11 Final line search alpha, max atom move = 1 1.84445e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45481 | 0.45481 | 0.45481 | 0.0 | 81.08 Neigh | 0.030941 | 0.030941 | 0.030941 | 0.0 | 5.52 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 3.38 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.12 Other | | 0.05539 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255882 -388.81423 -388.81423 197.06734 238.73297 -74.193212 426.66226 -388.81423 0 1255900 -388.81679 -388.81679 -0.55475389 -2.0072457 -8.2264565 8.5694404 -388.81679 0 1256000 -388.81724 -388.81724 -6.3949901 -5.6865312 -2.7390866 -10.759352 -388.81724 0 1256100 -388.81725 -388.81725 -3.9551696 -5.0663092 -4.1331282 -2.6660714 -388.81725 0 1256200 -388.81725 -388.81725 1.9813133 1.2402016 2.7948202 1.9089182 -388.81725 0 1256300 -388.81726 -388.81726 0.054496499 0.35518669 -0.083303792 -0.1083934 -388.81726 0 1256400 -388.81726 -388.81726 0.08389737 0.19629895 -0.0088176602 0.064210818 -388.81726 0 1256429 -388.81726 -388.81726 -0.084970782 -0.025653166 -0.15151295 -0.077746227 -388.81726 0 Loop time of 0.456384 on 1 procs for 547 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 = -388.814229553 -388.81725578 -388.81725578 Force two-norm initial, final = 0.61708 0.000212369 Force max component initial, final = 0.514562 0.000182869 Final line search alpha, max atom move = 1 0.000182869 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36787 | 0.36787 | 0.36787 | 0.0 | 80.61 Neigh | 0.027011 | 0.027011 | 0.027011 | 0.0 | 5.92 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 3.38 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04543 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1256429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256429 -388.77302 -388.77302 112.33552 131.1296 -96.657995 302.53495 -388.77302 0 1256500 -388.77452 -388.77452 43.538937 64.342874 43.283643 22.990294 -388.77452 0 1256600 -388.77457 -388.77457 0.578942 1.1016294 0.22577569 0.40942094 -388.77457 0 1256700 -388.77457 -388.77457 0.26844603 -0.012689025 0.66716981 0.1508573 -388.77457 0 1256800 -388.77457 -388.77457 0.00043473834 0.0010997673 0.0011551245 -0.00095067684 -388.77457 0 1256900 -388.77457 -388.77457 4.9622763e-05 7.5582201e-05 4.7595246e-05 2.5690843e-05 -388.77457 0 1257000 -388.77457 -388.77457 4.6826097e-08 1.42487e-07 -1.1032031e-07 1.083116e-07 -388.77457 0 1257100 -388.77457 -388.77457 -1.1932251e-09 -5.537977e-10 -2.8459664e-09 -1.7991106e-10 -388.77457 0 1257200 -388.77457 -388.77457 7.7093436e-10 -3.8456809e-09 8.3730682e-09 -2.2145842e-09 -388.77457 0 1257208 -388.77457 -388.77457 -1.8210782e-09 -5.3180441e-10 -3.4890466e-09 -1.4423836e-09 -388.77457 0 Loop time of 0.651211 on 1 procs for 779 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 = -388.773021252 -388.774569126 -388.774569126 Force two-norm initial, final = 0.427086 4.73908e-12 Force max component initial, final = 0.365026 4.2123e-12 Final line search alpha, max atom move = 1 4.2123e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53568 | 0.53568 | 0.53568 | 0.0 | 82.26 Neigh | 0.026762 | 0.026762 | 0.026762 | 0.0 | 4.11 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 3.33 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.12 Other | | 0.06613 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1257208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257208 -388.74238 -388.74238 45.861662 3.4632302 -93.916739 228.0385 -388.74238 0 1257300 -388.74318 -388.74318 -1.4050246 -1.4929561 -1.2583856 -1.463732 -388.74318 0 1257400 -388.74318 -388.74318 0.1012345 -0.17336493 0.66646242 -0.18939399 -388.74318 0 1257500 -388.74318 -388.74318 0.19815008 0.1193067 0.38244386 0.09269967 -388.74318 0 1257600 -388.74318 -388.74318 0.065818758 0.0098540026 0.30556394 -0.11796167 -388.74318 0 1257700 -388.74318 -388.74318 -0.00046980387 0.0057040878 -0.0018058279 -0.0053076715 -388.74318 0 1257706 -388.74318 -388.74318 -0.0010530717 0.0093930642 -0.0033551505 -0.0091971289 -388.74318 0 Loop time of 0.434421 on 1 procs for 498 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 = -388.74237998 -388.743184024 -388.743184024 Force two-norm initial, final = 0.304215 1.64387e-05 Force max component initial, final = 0.27523 1.13393e-05 Final line search alpha, max atom move = 1 1.13393e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33521 | 0.33521 | 0.33521 | 0.0 | 77.16 Neigh | 0.043137 | 0.043137 | 0.043137 | 0.0 | 9.93 Comm | 0.014418 | 0.014418 | 0.014418 | 0.0 | 3.32 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.11 Other | | 0.04106 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 1257706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257706 -388.7269 -388.7269 39.148552 -15.010333 -57.372379 189.82837 -388.7269 0 1257800 -388.72736 -388.72736 -0.62342389 -1.4553809 1.4920578 -1.9069486 -388.72736 0 1257900 -388.72736 -388.72736 -0.85537124 -1.1495309 -0.99018988 -0.42639295 -388.72736 0 1258000 -388.72736 -388.72736 -0.50075225 -0.59080798 -0.34444164 -0.56700712 -388.72736 0 1258100 -388.72737 -388.72737 -0.31435777 -0.7649974 0.066382819 -0.24445873 -388.72737 0 1258200 -388.72737 -388.72737 0.0025566025 0.008179296 0.0031165595 -0.003626048 -388.72737 0 1258300 -388.72737 -388.72737 -0.026124221 -0.029075596 -0.027421435 -0.021875633 -388.72737 0 1258306 -388.72737 -388.72737 -0.0061629918 -0.0044837782 -0.0066901192 -0.0073150781 -388.72737 0 Loop time of 0.569637 on 1 procs for 600 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 = -388.726895218 -388.727365103 -388.727365103 Force two-norm initial, final = 0.243177 1.50238e-05 Force max component initial, final = 0.229163 8.82941e-06 Final line search alpha, max atom move = 1 8.82941e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46444 | 0.46444 | 0.46444 | 0.0 | 81.53 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 4.10 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 5.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.11 Other | | 0.05153 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 1258306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258306 -388.73091 -388.73091 68.768038 59.414489 2.4805724 144.40905 -388.73091 0 1258400 -388.73108 -388.73108 -0.62768479 -0.52902952 -0.66723583 -0.68678902 -388.73108 0 1258500 -388.73108 -388.73108 -0.015268393 -0.031762281 0.0044937674 -0.018536667 -388.73108 0 1258600 -388.73108 -388.73108 -0.03475011 -0.023582209 -0.044810696 -0.035857424 -388.73108 0 1258700 -388.73108 -388.73108 2.49543e-05 -0.00045822968 0.00056045055 -2.7357969e-05 -388.73108 0 1258800 -388.73108 -388.73108 2.9381537e-07 2.7135084e-05 -1.6132793e-05 -1.0120845e-05 -388.73108 0 1258900 -388.73108 -388.73108 7.2603229e-09 -1.9596374e-09 1.2658847e-08 1.1081759e-08 -388.73108 0 1258995 -388.73108 -388.73108 1.1444476e-09 1.4285062e-09 1.1072712e-09 8.9756534e-10 -388.73108 0 Loop time of 0.636768 on 1 procs for 689 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 = -388.730907511 -388.73107635 -388.73107635 Force two-norm initial, final = 0.189329 2.76248e-12 Force max component initial, final = 0.174365 1.72504e-12 Final line search alpha, max atom move = 1 1.72504e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52434 | 0.52434 | 0.52434 | 0.0 | 82.34 Neigh | 0.019143 | 0.019143 | 0.019143 | 0.0 | 3.01 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 3.15 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.07232 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258995 -388.7525 -388.7525 75.571254 96.231671 53.5524 76.929693 -388.7525 0 1259000 -388.75254 -388.75254 -2.5451872 -1.2552341 -3.1507285 -3.2295991 -388.75254 0 1259100 -388.75256 -388.75256 0.1720098 0.055407343 0.53760966 -0.076987606 -388.75256 0 1259200 -388.75256 -388.75256 -0.012602088 -0.012853553 -0.014805833 -0.01014688 -388.75256 0 1259300 -388.75256 -388.75256 -0.00041390618 -0.00051783879 -0.0003056262 -0.00041825356 -388.75256 0 1259400 -388.75256 -388.75256 7.0121407e-09 1.406506e-06 2.2469375e-06 -3.6324071e-06 -388.75256 0 1259500 -388.75256 -388.75256 -6.914128e-09 -6.6533653e-09 -7.9586338e-09 -6.130385e-09 -388.75256 0 1259508 -388.75256 -388.75256 1.8409524e-09 2.7308007e-09 5.1876905e-10 2.2732875e-09 -388.75256 0 Loop time of 0.814655 on 1 procs for 513 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 = -388.75249848 -388.752557488 -388.752557488 Force two-norm initial, final = 0.164339 6.41474e-12 Force max component initial, final = 0.116213 3.29792e-12 Final line search alpha, max atom move = 1 3.29792e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63834 | 0.63834 | 0.63834 | 0.0 | 78.36 Neigh | 0.003526 | 0.003526 | 0.003526 | 0.0 | 0.43 Comm | 0.069788 | 0.069788 | 0.069788 | 0.0 | 8.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.1024 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 1259508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259508 -388.78525 -388.78525 30.602317 18.289838 78.832026 -5.3149121 -388.78525 0 1259600 -388.78547 -388.78547 -1.3922082 -2.0102375 -1.5532455 -0.61314158 -388.78547 0 1259700 -388.78547 -388.78547 0.63867529 0.62521246 0.39863836 0.89217504 -388.78547 0 1259800 -388.78547 -388.78547 -0.34427406 -0.27054537 -0.34083157 -0.42144523 -388.78547 0 1259900 -388.78547 -388.78547 0.01305891 0.020374243 0.017469572 0.0013329168 -388.78547 0 1260000 -388.78547 -388.78547 1.0146106e-06 -8.1952482e-05 -0.00014595472 0.00023095103 -388.78547 0 1260100 -388.78547 -388.78547 -2.4691604e-07 -1.8083282e-07 1.8110767e-07 -7.4102297e-07 -388.78547 0 1260200 -388.78547 -388.78547 4.3401898e-08 4.1536905e-08 2.6946447e-08 6.1722341e-08 -388.78547 0 1260242 -388.78547 -388.78547 -7.0864343e-10 -7.4375989e-10 -2.3201407e-09 9.3797028e-10 -388.78547 0 Loop time of 0.950776 on 1 procs for 734 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.785253726 -388.7854683 -388.7854683 Force two-norm initial, final = 0.111369 1.14991e-11 Force max component initial, final = 0.0952092 2.98426e-12 Final line search alpha, max atom move = 1 2.98426e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74166 | 0.74166 | 0.74166 | 0.0 | 78.01 Neigh | 0.055788 | 0.055788 | 0.055788 | 0.0 | 5.87 Comm | 0.035691 | 0.035691 | 0.035691 | 0.0 | 3.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.08 Other | | 0.1167 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1260242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260242 -388.82371 -388.82371 -66.594207 -134.68325 80.287239 -145.38661 -388.82371 0 1260300 -388.82452 -388.82452 -3.3620383 -11.86933 -4.3619695 6.1451849 -388.82452 0 1260400 -388.82453 -388.82453 0.025767474 -0.38013528 0.22326237 0.23417533 -388.82453 0 1260500 -388.82453 -388.82453 0.0023786936 0.0017890758 0.0022024543 0.0031445508 -388.82453 0 1260600 -388.82453 -388.82453 -4.2908293e-06 -0.00020646873 0.00049325253 -0.00029965629 -388.82453 0 1260700 -388.82453 -388.82453 -1.7023938e-09 -1.087541e-09 2.9462815e-08 -3.3482455e-08 -388.82453 0 1260756 -388.82453 -388.82453 -1.6568423e-08 -1.7940786e-08 -1.7062622e-08 -1.470186e-08 -388.82453 0 Loop time of 0.499548 on 1 procs for 514 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 = -388.823705703 -388.824534296 -388.824534296 Force two-norm initial, final = 0.272818 4.20614e-11 Force max component initial, final = 0.17559 2.1668e-11 Final line search alpha, max atom move = 1 2.1668e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40162 | 0.40162 | 0.40162 | 0.0 | 80.40 Neigh | 0.040533 | 0.040533 | 0.040533 | 0.0 | 8.11 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 2.94 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.0421 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 1260756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260756 -388.86751 -388.86751 -170.28714 -236.83277 58.481681 -332.51031 -388.86751 0 1260800 -388.86975 -388.86975 0.91417944 -0.33470393 -1.9621548 5.039397 -388.86975 0 1260900 -388.86987 -388.86987 8.3649106 10.116563 10.722683 4.2554856 -388.86987 0 1261000 -388.86987 -388.86987 -1.1019073 -0.92804395 0.2391826 -2.6168604 -388.86987 0 1261100 -388.86987 -388.86987 0.090637758 0.046442835 0.014198541 0.2112719 -388.86987 0 1261200 -388.86987 -388.86987 0.00024981861 0.00020576047 0.00024767894 0.00029601643 -388.86987 0 1261300 -388.86987 -388.86987 1.0691287e-06 -4.6319258e-07 1.85354e-06 1.8170388e-06 -388.86987 0 1261400 -388.86987 -388.86987 -4.5730261e-09 -2.7303926e-09 -6.1538989e-09 -4.8347869e-09 -388.86987 0 1261463 -388.86987 -388.86987 -9.4729201e-09 -6.2225727e-09 -6.0935849e-09 -1.6102603e-08 -388.86987 0 Loop time of 0.676991 on 1 procs for 707 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 = -388.867513438 -388.8698695 -388.8698695 Force two-norm initial, final = 0.514964 2.25091e-11 Force max component initial, final = 0.401518 1.94449e-11 Final line search alpha, max atom move = 1 1.94449e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53774 | 0.53774 | 0.53774 | 0.0 | 79.43 Neigh | 0.028965 | 0.028965 | 0.028965 | 0.0 | 4.28 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.19 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.11 Other | | 0.08786 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261463 -388.92234 -388.92234 -228.3174 -237.48354 34.328999 -481.79765 -388.92234 0 1261500 -388.92614 -388.92614 33.164191 16.766883 32.523686 50.202005 -388.92614 0 1261600 -388.92638 -388.92638 -27.44382 -24.791929 -26.602439 -30.937091 -388.92638 0 1261700 -388.92643 -388.92643 -6.4579846 -3.9873916 -3.3482703 -12.038292 -388.92643 0 1261800 -388.92644 -388.92644 -0.3859123 0.73741008 1.0465956 -2.9417426 -388.92644 0 1261900 -388.92644 -388.92644 -0.45931617 -1.5275876 -0.25061142 0.40025052 -388.92644 0 1262000 -388.92644 -388.92644 -0.011037539 -0.017545842 -0.0019372233 -0.013629552 -388.92644 0 1262100 -388.92644 -388.92644 -0.00050020335 0.0014656852 -0.0010506686 -0.0019156267 -388.92644 0 1262200 -388.92644 -388.92644 -0.00012680506 -0.00013361788 -0.00010322991 -0.0001435674 -388.92644 0 1262300 -388.92644 -388.92644 1.2139352e-08 1.6248546e-08 1.3628141e-08 6.5413669e-09 -388.92644 0 1262311 -388.92644 -388.92644 -1.5050224e-07 -1.1468595e-07 -2.1570008e-07 -1.2112068e-07 -388.92644 0 Loop time of 0.958627 on 1 procs for 848 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 = -388.922342449 -388.926437345 -388.926437345 Force two-norm initial, final = 0.670988 3.30687e-10 Force max component initial, final = 0.581567 2.60158e-10 Final line search alpha, max atom move = 1 2.60158e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69991 | 0.69991 | 0.69991 | 0.0 | 73.01 Neigh | 0.14463 | 0.14463 | 0.14463 | 0.0 | 15.09 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 3.28 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.09 Other | | 0.08162 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 312 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262311 -388.99184 -388.99184 -228.44765 -151.31336 18.760594 -552.79019 -388.99184 0 1262400 -388.9968 -388.9968 7.2278866 22.612887 9.4600815 -10.389309 -388.9968 0 1262500 -388.99689 -388.99689 -7.6287034 -9.9360696 -8.9498228 -4.0002178 -388.99689 0 1262600 -388.9969 -388.9969 0.71909073 -0.8313371 -0.34912334 3.3377326 -388.9969 0 1262700 -388.9969 -388.9969 3.0760805 3.5416308 2.6148429 3.0717678 -388.9969 0 1262755 -388.9969 -388.9969 -0.14592426 -0.16907379 -0.13578156 -0.13291744 -388.9969 0 Loop time of 0.539427 on 1 procs for 444 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 = -388.991836056 -388.996902512 -388.996902512 Force two-norm initial, final = 0.718647 0.000307085 Force max component initial, final = 0.666931 0.000203904 Final line search alpha, max atom move = 1 0.000203904 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34059 | 0.34059 | 0.34059 | 0.0 | 63.14 Neigh | 0.1397 | 0.1397 | 0.1397 | 0.0 | 25.90 Comm | 0.021184 | 0.021184 | 0.021184 | 0.0 | 3.93 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.03739 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 306 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 : 1262755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262755 -389.07373 -389.07373 -211.76774 -64.014862 13.971065 -585.25941 -389.07373 0 1262800 -389.07909 -389.07909 -1.4842463 2.3417465 -7.047111 0.25262562 -389.07909 0 1262900 -389.07925 -389.07925 -0.095754228 0.29145617 1.748305 -2.3270238 -389.07925 0 1263000 -389.07925 -389.07925 0.22751634 0.81114177 0.34788746 -0.47648022 -389.07925 0 1263100 -389.07925 -389.07925 0.14454374 -0.14070468 0.68226514 -0.10792922 -389.07925 0 1263200 -389.07925 -389.07925 0.00014554827 0.0083724862 -0.012304843 0.0043690017 -389.07925 0 1263300 -389.07925 -389.07925 0.00023998445 0.00026452275 0.00019752684 0.00025790377 -389.07925 0 1263400 -389.07925 -389.07925 -1.5234507e-06 -1.5512163e-06 -1.5104311e-06 -1.5087049e-06 -389.07925 0 1263500 -389.07925 -389.07925 2.5364916e-09 3.0864316e-09 8.1255971e-10 3.7104835e-09 -389.07925 0 1263587 -389.07925 -389.07925 1.5616851e-09 3.2414174e-09 1.063041e-09 3.8059674e-10 -389.07925 0 Loop time of 0.806134 on 1 procs for 832 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 = -389.073726586 -389.079250076 -389.079250076 Force two-norm initial, final = 0.742409 4.4359e-12 Force max component initial, final = 0.705776 3.90709e-12 Final line search alpha, max atom move = 1 3.90709e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64074 | 0.64074 | 0.64074 | 0.0 | 79.48 Neigh | 0.065716 | 0.065716 | 0.065716 | 0.0 | 8.15 Comm | 0.025045 | 0.025045 | 0.025045 | 0.0 | 3.11 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.12 Other | | 0.07351 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 65 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 : 1263587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263587 -389.16104 -389.16104 -150.38661 38.28645 37.793409 -527.23969 -389.16104 0 1263600 -389.16459 -389.16459 48.29617 198.6848 -8.6231072 -45.173181 -389.16459 0 1263700 -389.16518 -389.16518 -3.6168379 -2.0695851 -3.8951627 -4.8857659 -389.16518 0 1263800 -389.16519 -389.16519 -0.094667442 -0.16184098 -0.00094314674 -0.1212182 -389.16519 0 1263900 -389.16519 -389.16519 0.042635949 0.065815577 0.029195523 0.032896746 -389.16519 0 1264000 -389.16519 -389.16519 -2.7846342e-05 1.8167567e-06 -1.2002863e-06 -8.4155495e-05 -389.16519 0 1264100 -389.16519 -389.16519 -9.4111794e-09 -8.9959891e-09 -1.2839564e-08 -6.3979853e-09 -389.16519 0 1264129 -389.16519 -389.16519 4.0758676e-09 -5.4488773e-10 9.6981397e-09 3.0743509e-09 -389.16519 0 Loop time of 0.609176 on 1 procs for 542 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 = -389.161041628 -389.165187117 -389.165187117 Force two-norm initial, final = 0.668636 1.42671e-11 Force max component initial, final = 0.635568 1.16863e-11 Final line search alpha, max atom move = 1 1.16863e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46812 | 0.46812 | 0.46812 | 0.0 | 76.85 Neigh | 0.06213 | 0.06213 | 0.06213 | 0.0 | 10.20 Comm | 0.031998 | 0.031998 | 0.031998 | 0.0 | 5.25 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.10 Other | | 0.04622 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1264129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264129 -389.24162 -389.24162 -135.93739 60.175846 30.199428 -498.18744 -389.24162 0 1264200 -389.24482 -389.24482 32.439043 24.092324 25.114723 48.110083 -389.24482 0 1264300 -389.2449 -389.2449 -4.9531542 -11.140929 -8.3904178 4.671884 -389.2449 0 1264400 -389.24491 -389.24491 0.58536992 1.7064943 1.4530139 -1.4033984 -389.24491 0 1264500 -389.24491 -389.24491 -0.2506146 0.45356045 -0.93425889 -0.27114535 -389.24491 0 1264600 -389.24491 -389.24491 0.0029174654 -0.0029650546 0.0032938086 0.0084236423 -389.24491 0 1264611 -389.24491 -389.24491 -0.047734245 -0.0066110366 -0.052944291 -0.083647408 -389.24491 0 Loop time of 0.52939 on 1 procs for 482 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 = -389.241616314 -389.244912483 -389.244912483 Force two-norm initial, final = 0.630045 0.000121658 Force max component initial, final = 0.600408 0.00010085 Final line search alpha, max atom move = 1 0.00010085 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3339 | 0.3339 | 0.3339 | 0.0 | 63.07 Neigh | 0.13162 | 0.13162 | 0.13162 | 0.0 | 24.86 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 4.05 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.11 Other | | 0.04177 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 287 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264611 -389.30932 -389.30932 -141.40674 43.130752 0.61376682 -467.96475 -389.30932 0 1264700 -389.31184 -389.31184 3.3072213 2.3641219 4.7280964 2.8294455 -389.31184 0 1264800 -389.31188 -389.31188 -1.3921312 -1.2819025 -1.4597957 -1.4346954 -389.31188 0 1264900 -389.31189 -389.31189 -0.45815931 -0.5083452 -0.53262146 -0.33351126 -389.31189 0 1265000 -389.31189 -389.31189 0.020329026 0.025067051 0.021520742 0.014399286 -389.31189 0 1265100 -389.31189 -389.31189 2.0235106e-07 -3.26555e-08 1.2860233e-07 5.1110635e-07 -389.31189 0 1265200 -389.31189 -389.31189 -2.1126067e-09 3.4078738e-08 8.538229e-09 -4.8954787e-08 -389.31189 0 1265273 -389.31189 -389.31189 3.442284e-09 3.1017698e-09 4.5335404e-09 2.6915419e-09 -389.31189 0 Loop time of 0.854381 on 1 procs for 662 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 = -389.309320286 -389.311887224 -389.311887224 Force two-norm initial, final = 0.584316 8.93445e-12 Force max component initial, final = 0.563874 5.46101e-12 Final line search alpha, max atom move = 1 5.46101e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70432 | 0.70432 | 0.70432 | 0.0 | 82.44 Neigh | 0.040879 | 0.040879 | 0.040879 | 0.0 | 4.78 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 2.27 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.08 Other | | 0.08891 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 89 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 : 1265273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265273 -389.35992 -389.35992 -155.98014 -10.194611 -34.71704 -423.02875 -389.35992 0 1265300 -389.36169 -389.36169 -88.469997 -86.934804 -75.307443 -103.16774 -389.36169 0 1265400 -389.36184 -389.36184 0.18010577 -0.27636171 0.65575028 0.16092875 -389.36184 0 1265500 -389.36184 -389.36184 -0.13279203 -0.066314186 0.52853164 -0.86059356 -389.36184 0 1265600 -389.36184 -389.36184 0.0018716673 0.5664222 0.15556764 -0.71637484 -389.36184 0 1265700 -389.36184 -389.36184 -0.0017296583 -0.03031224 0.0025665862 0.022556679 -389.36184 0 1265800 -389.36184 -389.36184 -0.0011781386 -0.0010504423 -0.0014082695 -0.0010757041 -389.36184 0 1265900 -389.36184 -389.36184 -2.3765904e-06 1.9159389e-06 2.6605533e-05 -3.5651243e-05 -389.36184 0 1266000 -389.36184 -389.36184 3.4627855e-09 3.3805953e-09 2.3458332e-08 -1.6450571e-08 -389.36184 0 1266100 -389.36184 -389.36184 -1.2061422e-08 -2.7018321e-08 4.1906953e-09 -1.335664e-08 -389.36184 0 1266118 -389.36184 -389.36184 -1.5128456e-09 -1.6976093e-09 -1.4776178e-09 -1.3633099e-09 -389.36184 0 Loop time of 1.02674 on 1 procs for 845 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 = -389.359915624 -389.36183798 -389.36183798 Force two-norm initial, final = 0.524124 5.30202e-12 Force max component initial, final = 0.509627 2.04424e-12 Final line search alpha, max atom move = 1 2.04424e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81729 | 0.81729 | 0.81729 | 0.0 | 79.60 Neigh | 0.073303 | 0.073303 | 0.073303 | 0.0 | 7.14 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 2.56 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.10 Other | | 0.1086 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 57 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 : 1266118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266118 -389.39128 -389.39128 -155.56993 -61.876523 -64.571805 -340.26145 -389.39128 0 1266200 -389.39234 -389.39234 -11.000562 -1.2452664 -1.5746617 -30.181759 -389.39234 0 1266300 -389.39239 -389.39239 -0.13011094 -0.0053186677 -0.28421098 -0.10080316 -389.39239 0 1266400 -389.3924 -389.3924 0.42689226 0.78619068 0.45854453 0.035941578 -389.3924 0 1266500 -389.3924 -389.3924 -0.018972856 -0.0083203574 -0.019218265 -0.029379946 -389.3924 0 1266600 -389.3924 -389.3924 0.00019633399 0.0016451197 0.00046982404 -0.0015259418 -389.3924 0 1266700 -389.3924 -389.3924 6.0253392e-05 5.830313e-05 6.3668688e-05 5.8788358e-05 -389.3924 0 1266800 -389.3924 -389.3924 -7.7372961e-07 -8.0837208e-07 -7.3963623e-07 -7.7318051e-07 -389.3924 0 1266817 -389.3924 -389.3924 1.7630351e-08 6.6902628e-09 2.5234728e-09 4.3677318e-08 -389.3924 0 Loop time of 0.905795 on 1 procs for 699 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 = -389.391279147 -389.392395751 -389.392395751 Force two-norm initial, final = 0.43055 2.15321e-10 Force max component initial, final = 0.409822 5.26159e-11 Final line search alpha, max atom move = 1 5.26159e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66333 | 0.66333 | 0.66333 | 0.0 | 73.23 Neigh | 0.11683 | 0.11683 | 0.11683 | 0.0 | 12.90 Comm | 0.037534 | 0.037534 | 0.037534 | 0.0 | 4.14 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.08708 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 144 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 : 1266817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266817 -389.40151 -389.40151 -122.57201 -96.626072 -83.079736 -188.01021 -389.40151 0 1266900 -389.40172 -389.40172 0.74943738 -1.038876 0.96348734 2.3237008 -389.40172 0 1267000 -389.40172 -389.40172 -0.0019091595 0.001388544 0.0048749967 -0.011991019 -389.40172 0 1267100 -389.40172 -389.40172 -0.001351746 0.00044737317 -0.0031758115 -0.0013267997 -389.40172 0 1267200 -389.40172 -389.40172 -3.0181862e-07 -1.8986796e-07 -4.3403847e-07 -2.8154943e-07 -389.40172 0 1267300 -389.40172 -389.40172 2.4736688e-08 2.4849829e-08 1.1227414e-08 3.813282e-08 -389.40172 0 1267345 -389.40172 -389.40172 -4.9110133e-09 -2.6927159e-09 -6.9226761e-09 -5.1176478e-09 -389.40172 0 Loop time of 0.60439 on 1 procs for 528 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 = -389.401510138 -389.401721642 -389.401721642 Force two-norm initial, final = 0.274678 1.35093e-11 Force max component initial, final = 0.226393 8.33453e-12 Final line search alpha, max atom move = 1 8.33453e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52049 | 0.52049 | 0.52049 | 0.0 | 86.12 Neigh | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.72 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 2.65 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.11 Other | | 0.05072 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1267345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267345 -389.3875 -389.3875 -66.485707 -129.26189 -86.901216 16.705984 -389.3875 0 1267400 -389.38765 -389.38765 -0.12543095 -0.040448327 -0.20477349 -0.13107102 -389.38765 0 1267500 -389.38765 -389.38765 0.16960335 0.15791623 0.1574378 0.19345602 -389.38765 0 1267600 -389.38765 -389.38765 -9.9257279e-05 -0.00062061907 0.00024297924 7.9867989e-05 -389.38765 0 1267700 -389.38765 -389.38765 0.00090747184 0.00091099282 0.0009151318 0.00089629089 -389.38765 0 1267800 -389.38765 -389.38765 -2.2417837e-07 1.9039974e-07 -7.3312573e-07 -1.2980912e-07 -389.38765 0 1267891 -389.38765 -389.38765 2.1331593e-08 2.0808228e-08 2.8428578e-08 1.4757973e-08 -389.38765 0 Loop time of 0.51264 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387497636 -389.387645076 -389.387645076 Force two-norm initial, final = 0.194408 4.69058e-11 Force max component initial, final = 0.155625 3.42254e-11 Final line search alpha, max atom move = 1 3.42254e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43314 | 0.43314 | 0.43314 | 0.0 | 84.49 Neigh | 0.0062788 | 0.0062788 | 0.0062788 | 0.0 | 1.22 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 3.19 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.13 Other | | 0.05606 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1267891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267891 -389.35037 -389.35037 -3.0593619 -122.56493 -73.098796 186.48564 -389.35037 0 1267900 -389.3511 -389.3511 22.440652 -60.194944 114.30762 13.209279 -389.3511 0 1268000 -389.35119 -389.35119 8.9370361 12.153569 5.0572867 9.6002528 -389.35119 0 1268100 -389.3512 -389.3512 -0.19413784 0.27175933 0.723148 -1.5773208 -389.3512 0 1268200 -389.3512 -389.3512 -1.1235 -2.3694494 -0.39625082 -0.60479961 -389.3512 0 1268300 -389.3512 -389.3512 -0.03187865 -0.029287796 -0.031358505 -0.034989648 -389.3512 0 1268400 -389.3512 -389.3512 -4.184441e-05 4.8166185e-05 -0.00067302193 0.00049932251 -389.3512 0 1268500 -389.3512 -389.3512 -4.0600224e-07 -1.7154128e-06 -1.4741621e-06 1.9715682e-06 -389.3512 0 1268600 -389.3512 -389.3512 -7.2524169e-07 -1.0015941e-06 -4.8525846e-07 -6.888725e-07 -389.3512 0 1268700 -389.3512 -389.3512 -6.1217959e-08 -4.6502057e-08 -6.946142e-08 -6.7690401e-08 -389.3512 0 1268800 -389.3512 -389.3512 -2.6656427e-08 -2.1317153e-08 3.3287047e-08 -9.1939174e-08 -389.3512 0 1268869 -389.3512 -389.3512 4.5770365e-08 5.9094654e-08 3.7750574e-08 4.0465867e-08 -389.3512 0 Loop time of 1.2497 on 1 procs for 978 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 = -389.350372593 -389.351204585 -389.351204585 Force two-norm initial, final = 0.300919 9.89011e-11 Force max component initial, final = 0.224502 7.11557e-11 Final line search alpha, max atom move = 1 7.11557e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 85.01 Neigh | 0.017169 | 0.017169 | 0.017169 | 0.0 | 1.37 Comm | 0.058564 | 0.058564 | 0.058564 | 0.0 | 4.69 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.08 Other | | 0.1104 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1268869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268869 -389.29591 -389.29591 67.983232 -62.245352 -35.563836 301.75889 -389.29591 0 1268900 -389.29766 -389.29766 -0.33514355 1.0037702 -1.8967229 -0.11247797 -389.29766 0 1269000 -389.29771 -389.29771 0.38492922 0.6514023 -0.19604204 0.6994274 -389.29771 0 1269100 -389.29771 -389.29771 0.060197948 0.19390033 -0.16510886 0.15180238 -389.29771 0 1269200 -389.29771 -389.29771 0.019018057 0.081285111 0.032921283 -0.057152224 -389.29771 0 1269300 -389.29771 -389.29771 0.037499956 0.04638024 0.033842793 0.032276835 -389.29771 0 1269400 -389.29771 -389.29771 1.6513939e-06 2.8305058e-05 -2.511552e-06 -2.0839324e-05 -389.29771 0 1269500 -389.29771 -389.29771 6.9026526e-07 5.5352944e-07 9.2717402e-07 5.9009231e-07 -389.29771 0 1269535 -389.29771 -389.29771 -3.0122721e-08 6.4079847e-08 -4.1663389e-08 -1.1278462e-07 -389.29771 0 Loop time of 0.595324 on 1 procs for 666 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 = -389.295910046 -389.297710746 -389.297710746 Force two-norm initial, final = 0.403426 5.74955e-10 Force max component initial, final = 0.363274 1.68415e-10 Final line search alpha, max atom move = 1 1.68415e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49981 | 0.49981 | 0.49981 | 0.0 | 83.96 Neigh | 0.020506 | 0.020506 | 0.020506 | 0.0 | 3.44 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 3.06 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.12 Other | | 0.05594 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1269535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269535 -389.23139 -389.23139 83.175252 -42.841493 -26.224413 318.59166 -389.23139 0 1269600 -389.23359 -389.23359 0.057611426 1.5565795 -0.82731668 -0.55642852 -389.23359 0 1269700 -389.2336 -389.2336 -1.125714 -1.2042122 -0.85868724 -1.3142426 -389.2336 0 1269800 -389.2336 -389.2336 0.069726926 -0.32690421 0.20504577 0.33103922 -389.2336 0 1269900 -389.2336 -389.2336 0.38486353 0.1895431 0.35995705 0.60509045 -389.2336 0 1270000 -389.2336 -389.2336 0.0011740556 0.0011468413 0.0011087237 0.0012666018 -389.2336 0 1270100 -389.2336 -389.2336 -3.2488253e-06 -3.4441177e-06 -3.3589265e-06 -2.9434317e-06 -389.2336 0 1270200 -389.2336 -389.2336 -3.9994486e-09 1.0954965e-09 -4.6499094e-08 3.3405252e-08 -389.2336 0 1270300 -389.2336 -389.2336 7.3709245e-09 1.4626399e-08 -8.2013957e-09 1.568777e-08 -389.2336 0 1270400 -389.2336 -389.2336 -1.9561695e-09 -1.0976129e-09 -1.9446104e-09 -2.8262851e-09 -389.2336 0 1270401 -389.2336 -389.2336 -5.0424505e-09 -4.3250273e-09 -5.5197609e-09 -5.2825633e-09 -389.2336 0 Loop time of 0.810581 on 1 procs for 866 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 = -389.231394616 -389.233598848 -389.233598848 Force two-norm initial, final = 0.426013 1.06163e-11 Force max component initial, final = 0.383574 6.64679e-12 Final line search alpha, max atom move = 1 6.64679e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64691 | 0.64691 | 0.64691 | 0.0 | 79.81 Neigh | 0.03535 | 0.03535 | 0.03535 | 0.0 | 4.36 Comm | 0.044538 | 0.044538 | 0.044538 | 0.0 | 5.49 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.11 Other | | 0.08268 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1270401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270401 -389.16186 -389.16186 90.438964 -14.340826 -43.108594 328.76631 -389.16186 0 1270500 -389.16423 -389.16423 -7.6299606 -12.918198 -6.9841103 -2.9875733 -389.16423 0 1270600 -389.16425 -389.16425 -1.1544109 -0.24864256 -4.7552566 1.5406664 -389.16425 0 1270700 -389.16425 -389.16425 0.18249194 2.1261843 -2.3665109 0.7878024 -389.16425 0 1270800 -389.16426 -389.16426 0.0045717763 0.045834062 -0.019969386 -0.012149347 -389.16426 0 1270900 -389.16426 -389.16426 -0.0031567891 -0.0024953496 -0.0033744061 -0.0036006117 -389.16426 0 1271000 -389.16426 -389.16426 3.7832013e-07 1.0915342e-05 -2.6316157e-05 1.6535775e-05 -389.16426 0 1271002 -389.16426 -389.16426 -1.4549749e-06 -5.9737021e-06 3.787488e-06 -2.1787106e-06 -389.16426 0 Loop time of 0.555285 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161855653 -389.164255486 -389.164255486 Force two-norm initial, final = 0.439305 2.92669e-08 Force max component initial, final = 0.395867 7.19431e-09 Final line search alpha, max atom move = 1 7.19431e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43217 | 0.43217 | 0.43217 | 0.0 | 77.83 Neigh | 0.050152 | 0.050152 | 0.050152 | 0.0 | 9.03 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 3.44 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.11 Other | | 0.05309 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 105 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 : 1271002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271002 -389.0939 -389.0939 127.92244 64.905001 -63.472066 382.33439 -389.0939 0 1271100 -389.09654 -389.09654 9.2250321 6.7399269 12.01933 8.9158389 -389.09654 0 1271200 -389.09654 -389.09654 0.45985444 0.037893136 1.1450474 0.19662276 -389.09654 0 1271300 -389.09654 -389.09654 0.14594641 0.26000266 0.087438086 0.090398471 -389.09654 0 1271400 -389.09654 -389.09654 -0.036445411 -0.14198607 0.039710508 -0.0070606666 -389.09654 0 1271500 -389.09654 -389.09654 -6.533354e-08 -7.3116159e-05 8.2422383e-05 -9.5022249e-06 -389.09654 0 1271600 -389.09654 -389.09654 -6.2083985e-07 2.5344616e-07 -1.6284015e-06 -4.8756417e-07 -389.09654 0 1271700 -389.09654 -389.09654 -4.8240766e-10 1.3731472e-09 3.7638631e-09 -6.5842332e-09 -389.09654 0 1271717 -389.09654 -389.09654 -3.774795e-10 1.4944581e-09 1.4302223e-09 -4.057119e-09 -389.09654 0 Loop time of 0.820999 on 1 procs for 715 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 = -389.093899403 -389.096540386 -389.096540386 Force two-norm initial, final = 0.506392 9.65017e-12 Force max component initial, final = 0.460429 4.88504e-12 Final line search alpha, max atom move = 1 4.88504e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70399 | 0.70399 | 0.70399 | 0.0 | 85.75 Neigh | 0.026654 | 0.026654 | 0.026654 | 0.0 | 3.25 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 2.34 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.07027 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 65 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 : 1271717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271717 -389.03447 -389.03447 158.51441 153.56349 -70.277952 392.25768 -389.03447 0 1271800 -389.03666 -389.03666 -0.0019482449 -0.2040845 1.2051832 -1.0069435 -389.03666 0 1271900 -389.03667 -389.03667 0.60476636 0.019998978 0.13778779 1.6565123 -389.03667 0 1272000 -389.03667 -389.03667 0.056802629 0.036564074 -0.010956025 0.14479984 -389.03667 0 1272100 -389.03667 -389.03667 0.00047786049 0.00049926055 0.00049769902 0.00043662189 -389.03667 0 1272200 -389.03667 -389.03667 -2.9269663e-08 -4.1102797e-07 4.2064434e-07 -9.7425362e-08 -389.03667 0 1272300 -389.03667 -389.03667 -3.8712421e-10 2.2246896e-08 3.57394e-08 -5.9147669e-08 -389.03667 0 1272321 -389.03667 -389.03667 -1.4608074e-09 -1.547894e-10 -5.437815e-11 -4.1732545e-09 -389.03667 0 Loop time of 0.922325 on 1 procs for 604 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 = -389.034468874 -389.036668141 -389.036668141 Force two-norm initial, final = 0.536263 8.85756e-12 Force max component initial, final = 0.472481 5.02617e-12 Final line search alpha, max atom move = 1 5.02617e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6977 | 0.6977 | 0.6977 | 0.0 | 75.65 Neigh | 0.050787 | 0.050787 | 0.050787 | 0.0 | 5.51 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 2.84 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0053072 | 0.0053072 | 0.0053072 | 0.0 | 0.58 Other | | 0.1422 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1272321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272321 -388.9855 -388.9855 141.01714 145.52971 -67.942024 345.46372 -388.9855 0 1272400 -388.98688 -388.98688 -0.1608358 0.10742137 0.70183739 -1.2917661 -388.98688 0 1272500 -388.98689 -388.98689 -0.24971099 -0.57116525 -1.248298 1.0703303 -388.98689 0 1272600 -388.98689 -388.98689 0.014940249 -0.080616358 0.056048341 0.069388763 -388.98689 0 1272660 -388.98689 -388.98689 0.00037159367 -0.001226747 0.00060983288 0.0017316951 -388.98689 0 Loop time of 0.321097 on 1 procs for 339 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 = -388.985496554 -388.986889115 -388.986889115 Force two-norm initial, final = 0.471764 2.7337e-06 Force max component initial, final = 0.416229 2.08619e-06 Final line search alpha, max atom move = 1 2.08619e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.254 | 0.254 | 0.254 | 0.0 | 79.11 Neigh | 0.022824 | 0.022824 | 0.022824 | 0.0 | 7.11 Comm | 0.011191 | 0.011191 | 0.011191 | 0.0 | 3.49 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.12 Other | | 0.03262 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272660 -388.94812 -388.94812 96.993518 62.327702 -48.216978 276.86983 -388.94812 0 1272700 -388.94876 -388.94876 -0.43059814 -0.25143174 0.49058247 -1.5309452 -388.94876 0 1272800 -388.94882 -388.94882 -0.1391375 -0.45721499 -0.1305053 0.1703078 -388.94882 0 1272900 -388.94882 -388.94882 -0.23635567 -0.27787373 -0.18757259 -0.2436207 -388.94882 0 1273000 -388.94882 -388.94882 -0.041463583 -0.0094050414 -0.064393565 -0.050592143 -388.94882 0 1273100 -388.94882 -388.94882 -3.2236099e-05 -4.0173539e-05 -3.2539081e-05 -2.3995676e-05 -388.94882 0 1273200 -388.94882 -388.94882 -7.3074738e-06 -7.9771555e-06 -6.5878186e-06 -7.3574472e-06 -388.94882 0 1273290 -388.94882 -388.94882 2.0682357e-08 2.9455452e-08 -2.5302954e-08 5.7894573e-08 -388.94882 0 Loop time of 0.776354 on 1 procs for 630 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 = -388.948122251 -388.948818681 -388.948818681 Force two-norm initial, final = 0.353176 9.15524e-11 Force max component initial, final = 0.333667 6.97616e-11 Final line search alpha, max atom move = 1 6.97616e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64853 | 0.64853 | 0.64853 | 0.0 | 83.53 Neigh | 0.026335 | 0.026335 | 0.026335 | 0.0 | 3.39 Comm | 0.029969 | 0.029969 | 0.029969 | 0.0 | 3.86 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.07066 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1273290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273290 -388.92405 -388.92405 61.799655 -17.506632 -24.816529 227.72212 -388.92405 0 1273300 -388.92427 -388.92427 -7.212717 8.2385872 4.122717 -33.999455 -388.92427 0 1273400 -388.92438 -388.92438 0.063008689 -0.41613904 0.49226376 0.11290135 -388.92438 0 1273500 -388.92438 -388.92438 0.0031684942 -0.030234062 0.025046162 0.014693383 -388.92438 0 1273600 -388.92438 -388.92438 0.00066905823 0.00061460369 -0.00066046429 0.0020530353 -388.92438 0 1273700 -388.92438 -388.92438 2.7713433e-07 7.5085401e-07 3.9092325e-07 -3.1037428e-07 -388.92438 0 1273800 -388.92438 -388.92438 6.7729021e-08 7.7705701e-08 1.0070314e-07 2.4778217e-08 -388.92438 0 1273877 -388.92438 -388.92438 -9.565316e-09 -5.4867711e-09 -1.0093201e-08 -1.3115976e-08 -388.92438 0 Loop time of 0.639665 on 1 procs for 587 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 = -388.924048133 -388.924377518 -388.924377518 Force two-norm initial, final = 0.278779 2.18966e-11 Force max component initial, final = 0.274486 1.58067e-11 Final line search alpha, max atom move = 1 1.58067e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51731 | 0.51731 | 0.51731 | 0.0 | 80.87 Neigh | 0.031534 | 0.031534 | 0.031534 | 0.0 | 4.93 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 3.00 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.07072 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1273877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273877 -388.91369 -388.91369 107.54049 37.002882 5.2974396 280.32114 -388.91369 0 1273900 -388.91406 -388.91406 -1.012923 -5.7159205 0.1244655 2.552686 -388.91406 0 1274000 -388.91414 -388.91414 -0.96948347 -0.106395 -0.37637351 -2.4256819 -388.91414 0 1274100 -388.91414 -388.91414 -0.3659804 -0.73555589 0.085084478 -0.44746977 -388.91414 0 1274200 -388.91414 -388.91414 -0.53937033 -0.73753694 -0.44145962 -0.43911444 -388.91414 0 1274300 -388.91414 -388.91414 -0.17426984 -0.18169452 -0.18287885 -0.15823617 -388.91414 0 1274400 -388.91414 -388.91414 0.0020030639 0.0017598632 0.0023175913 0.0019317373 -388.91414 0 1274500 -388.91414 -388.91414 -1.2774454e-05 -3.6494352e-05 -7.2342237e-06 5.4052138e-06 -388.91414 0 1274600 -388.91414 -388.91414 1.141101e-06 1.113664e-06 1.1548397e-06 1.1547995e-06 -388.91414 0 1274700 -388.91414 -388.91414 2.9557711e-08 2.0272241e-08 1.020477e-08 5.8196122e-08 -388.91414 0 1274749 -388.91414 -388.91414 -1.6638661e-09 -4.6135966e-10 -2.015651e-09 -2.5145875e-09 -388.91414 0 Loop time of 0.953558 on 1 procs for 872 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 = -388.913687813 -388.914138513 -388.914138513 Force two-norm initial, final = 0.342658 4.54493e-12 Force max component initial, final = 0.337926 3.03089e-12 Final line search alpha, max atom move = 1 3.03089e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79439 | 0.79439 | 0.79439 | 0.0 | 83.31 Neigh | 0.02671 | 0.02671 | 0.02671 | 0.0 | 2.80 Comm | 0.040266 | 0.040266 | 0.040266 | 0.0 | 4.22 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.12 Other | | 0.09087 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 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 : 1274749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274749 -388.91725 -388.91725 159.42831 123.4719 38.165161 316.64786 -388.91725 0 1274800 -388.91781 -388.91781 4.8137448 -23.412219 19.146707 18.706746 -388.91781 0 1274900 -388.91784 -388.91784 -0.008905481 -0.21274924 0.18067499 0.0053578041 -388.91784 0 1275000 -388.91784 -388.91784 0.0088912667 -0.19335635 0.10171994 0.11831022 -388.91784 0 1275100 -388.91784 -388.91784 0.0045512366 0.0080091864 0.0013586943 0.0042858292 -388.91784 0 1275200 -388.91784 -388.91784 -2.0404427e-07 3.4914435e-07 -2.4714072e-07 -7.1413643e-07 -388.91784 0 1275300 -388.91784 -388.91784 5.51382e-09 6.8951609e-09 1.0629508e-08 -9.8320877e-10 -388.91784 0 1275372 -388.91784 -388.91784 -6.6122561e-09 -8.8770325e-09 -4.985838e-09 -5.9738978e-09 -388.91784 0 Loop time of 0.598947 on 1 procs for 623 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 = -388.917251824 -388.917844756 -388.917844756 Force two-norm initial, final = 0.414221 1.47147e-11 Force max component initial, final = 0.381785 1.07051e-11 Final line search alpha, max atom move = 1 1.07051e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4825 | 0.4825 | 0.4825 | 0.0 | 80.56 Neigh | 0.032312 | 0.032312 | 0.032312 | 0.0 | 5.39 Comm | 0.020388 | 0.020388 | 0.020388 | 0.0 | 3.40 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.13 Other | | 0.06284 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 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 : 1275372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275372 -388.93579 -388.93579 147.52386 114.13046 62.374589 266.06652 -388.93579 0 1275400 -388.9361 -388.9361 2.7620812 -0.010990026 1.3442839 6.9529498 -388.9361 0 1275500 -388.93617 -388.93617 -0.052339108 -1.6318351 -0.14063636 1.6154541 -388.93617 0 1275600 -388.93617 -388.93617 -0.81745932 -0.61781575 -1.7527332 -0.081828975 -388.93617 0 1275700 -388.93617 -388.93617 -0.85529838 -1.2553777 -0.97799296 -0.33252449 -388.93617 0 1275800 -388.93617 -388.93617 -0.25834784 -0.28921664 -0.30973312 -0.17609376 -388.93617 0 1275900 -388.93617 -388.93617 -0.087180883 -0.14718421 0.035356152 -0.14971459 -388.93617 0 1276000 -388.93617 -388.93617 -0.0063432979 -0.004846818 -0.036630672 0.022447597 -388.93617 0 1276100 -388.93617 -388.93617 2.9987189e-07 0.00095021362 -6.810783e-05 -0.00088120618 -388.93617 0 1276200 -388.93617 -388.93617 -8.8415241e-08 1.9834126e-07 1.2819583e-07 -5.9178281e-07 -388.93617 0 1276300 -388.93617 -388.93617 -1.170348e-08 -1.6372465e-08 -1.4114935e-08 -4.6230413e-09 -388.93617 0 1276368 -388.93617 -388.93617 3.6458169e-09 2.7428826e-09 9.0268475e-10 7.2918832e-09 -388.93617 0 Loop time of 1.13013 on 1 procs for 996 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 = -388.935789186 -388.936169938 -388.936169938 Force two-norm initial, final = 0.358366 1.38112e-11 Force max component initial, final = 0.320881 8.79384e-12 Final line search alpha, max atom move = 1 8.79384e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94279 | 0.94279 | 0.94279 | 0.0 | 83.42 Neigh | 0.027809 | 0.027809 | 0.027809 | 0.0 | 2.46 Comm | 0.046508 | 0.046508 | 0.046508 | 0.0 | 4.12 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.11 Other | | 0.1116 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 1276368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276368 -388.96583 -388.96583 52.524279 -35.209558 80.353848 112.42855 -388.96583 0 1276400 -388.96597 -388.96597 -1.2217472 -1.4002688 -0.41906869 -1.8459041 -388.96597 0 1276500 -388.96598 -388.96598 0.22766272 0.30405502 0.1177328 0.26120034 -388.96598 0 1276600 -388.96598 -388.96598 0.0034004116 -0.003782292 0.023829138 -0.0098456115 -388.96598 0 1276700 -388.96598 -388.96598 0.0013524766 0.00046619308 0.002113058 0.0014781788 -388.96598 0 1276789 -388.96598 -388.96598 3.7854847e-09 -2.1368934e-06 -1.7266416e-06 3.8748914e-06 -388.96598 0 Loop time of 0.390788 on 1 procs for 421 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 = -388.965827966 -388.9659767 -388.9659767 Force two-norm initial, final = 0.177162 1.25255e-08 Force max component initial, final = 0.135622 4.67396e-09 Final line search alpha, max atom move = 1 4.67396e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3194 | 0.3194 | 0.3194 | 0.0 | 81.73 Neigh | 0.0050755 | 0.0050755 | 0.0050755 | 0.0 | 1.30 Comm | 0.024989 | 0.024989 | 0.024989 | 0.0 | 6.39 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.13 Other | | 0.04074 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1276789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276789 -389.00368 -389.00368 -25.153485 -144.63507 101.0944 -31.919782 -389.00368 0 1276800 -389.00412 -389.00412 -6.3944704 -5.1933738 -7.0730732 -6.9169643 -389.00412 0 1276900 -389.00414 -389.00414 0.45395537 -0.1645815 0.63158188 0.89486573 -389.00414 0 1277000 -389.00414 -389.00414 -0.0032888835 -0.11944778 0.090841506 0.018739628 -389.00414 0 1277100 -389.00414 -389.00414 -7.8441755e-05 0.0002960607 -0.00078104299 0.00024965703 -389.00414 0 1277116 -389.00414 -389.00414 7.5018908e-06 6.7268322e-05 0.00073181069 -0.00077657334 -389.00414 0 Loop time of 0.310591 on 1 procs for 327 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 = -389.003676546 -389.004144737 -389.004144737 Force two-norm initial, final = 0.229712 1.29627e-06 Force max component initial, final = 0.174483 9.3679e-07 Final line search alpha, max atom move = 1 9.3679e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26127 | 0.26127 | 0.26127 | 0.0 | 84.12 Neigh | 0.0038762 | 0.0038762 | 0.0038762 | 0.0 | 1.25 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 3.37 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.14 Other | | 0.03445 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1277116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277116 -389.0482 -389.0482 -74.267135 -174.81481 107.80202 -155.78861 -389.0482 0 1277200 -389.04934 -389.04934 18.673293 21.803099 19.183526 15.033256 -389.04934 0 1277300 -389.04936 -389.04936 -2.4401201 -3.0202167 -2.5201831 -1.7799604 -389.04936 0 1277400 -389.04936 -389.04936 0.26693536 0.7815534 0.74103277 -0.7217801 -389.04936 0 1277500 -389.04936 -389.04936 0.25923764 0.10075283 0.15624208 0.52071801 -389.04936 0 1277600 -389.04936 -389.04936 0.0017178034 0.0014291766 0.0017014046 0.0020228291 -389.04936 0 1277700 -389.04936 -389.04936 0.00015048494 0.00046054184 0.00018992746 -0.0001990145 -389.04936 0 1277800 -389.04936 -389.04936 1.70713e-07 -9.1959285e-07 3.8871976e-07 1.0430121e-06 -389.04936 0 1277900 -389.04936 -389.04936 -4.7572095e-09 2.8794222e-08 -3.2450945e-08 -1.0614906e-08 -389.04936 0 1277950 -389.04936 -389.04936 -5.7620121e-09 3.286325e-09 -1.5460071e-08 -5.1122903e-09 -389.04936 0 Loop time of 0.754246 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048198538 -389.049358311 -389.049358311 Force two-norm initial, final = 0.330248 2.15059e-11 Force max component initial, final = 0.210876 1.8641e-11 Final line search alpha, max atom move = 1 1.8641e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6211 | 0.6211 | 0.6211 | 0.0 | 82.35 Neigh | 0.025325 | 0.025325 | 0.025325 | 0.0 | 3.36 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 3.45 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.13 Other | | 0.0806 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277950 -389.0994 -389.0994 -99.481852 -149.06483 99.181542 -248.56226 -389.0994 0 1278000 -389.10131 -389.10131 -4.0076863 -18.055623 -3.4801898 9.5127537 -389.10131 0 1278100 -389.10135 -389.10135 -5.6258566 -6.7153879 -5.3550788 -4.8071032 -389.10135 0 1278200 -389.10136 -389.10136 1.8786682 0.97047368 1.7822849 2.883246 -389.10136 0 1278300 -389.10136 -389.10136 -0.08336748 0.13521275 0.37155787 -0.75687305 -389.10136 0 1278400 -389.10136 -389.10136 0.057681846 0.10373488 0.027543735 0.041766918 -389.10136 0 1278500 -389.10136 -389.10136 9.118604e-05 7.0497408e-05 0.00010211131 0.0001009494 -389.10136 0 1278600 -389.10136 -389.10136 4.9867268e-06 5.4395979e-06 4.2861904e-06 5.2343921e-06 -389.10136 0 1278700 -389.10136 -389.10136 3.0574047e-09 1.1779819e-08 -1.2189995e-08 9.58239e-09 -389.10136 0 1278800 -389.10136 -389.10136 -2.1633359e-09 -1.7155752e-09 -1.9325985e-09 -2.841834e-09 -389.10136 0 1278802 -389.10136 -389.10136 -7.4739354e-09 -4.2760015e-09 -5.6715442e-09 -1.2474261e-08 -389.10136 0 Loop time of 0.91844 on 1 procs for 852 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 = -389.099404369 -389.101359297 -389.101359297 Force two-norm initial, final = 0.394609 1.87145e-11 Force max component initial, final = 0.299788 1.50464e-11 Final line search alpha, max atom move = 1 1.50464e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71579 | 0.71579 | 0.71579 | 0.0 | 77.94 Neigh | 0.067048 | 0.067048 | 0.067048 | 0.0 | 7.30 Comm | 0.026834 | 0.026834 | 0.026834 | 0.0 | 2.92 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.1075 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1278802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278802 -389.15642 -389.15642 -106.21159 -95.991291 77.623654 -300.26714 -389.15642 0 1278900 -389.15869 -389.15869 0.85456639 0.76957526 -1.4910824 3.2852063 -389.15869 0 1279000 -389.15869 -389.15869 3.1525624 3.1903365 3.3878887 2.879462 -389.15869 0 1279100 -389.15869 -389.15869 0.034467576 0.14354219 0.28160591 -0.32174538 -389.15869 0 1279200 -389.15869 -389.15869 -0.016291439 -0.043753939 0.025722277 -0.030842655 -389.15869 0 1279300 -389.15869 -389.15869 -0.00047385861 1.675885e-05 0.00023951282 -0.0016778475 -389.15869 0 1279400 -389.15869 -389.15869 -5.3616515e-06 3.3829943e-06 -2.2142469e-06 -1.7253702e-05 -389.15869 0 1279500 -389.15869 -389.15869 -5.1722837e-09 1.064699e-07 1.8515676e-07 -3.0714351e-07 -389.15869 0 1279600 -389.15869 -389.15869 -5.567204e-09 -1.3043625e-09 -6.7638202e-09 -8.6334292e-09 -389.15869 0 1279690 -389.15869 -389.15869 1.8491111e-10 2.1465602e-10 1.2223394e-09 -8.8226213e-10 -389.15869 0 Loop time of 1.45341 on 1 procs for 888 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 = -389.156418721 -389.158692786 -389.158692786 Force two-norm initial, final = 0.418453 2.42192e-12 Force max component initial, final = 0.362075 1.47328e-12 Final line search alpha, max atom move = 1 1.47328e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 85.64 Neigh | 0.067713 | 0.067713 | 0.067713 | 0.0 | 4.66 Comm | 0.027865 | 0.027865 | 0.027865 | 0.0 | 1.92 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.07 Other | | 0.112 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1279690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279690 -389.21478 -389.21478 -111.70527 -49.185071 46.094869 -332.02561 -389.21478 0 1279700 -389.21656 -389.21656 -47.235844 -26.499112 -51.026608 -64.181812 -389.21656 0 1279800 -389.21697 -389.21697 3.386224 3.7775488 2.4604801 3.9206431 -389.21697 0 1279900 -389.21697 -389.21697 0.098715531 0.15673986 0.035624891 0.10378185 -389.21697 0 1280000 -389.21697 -389.21697 -0.060638633 -0.067265602 -0.058030581 -0.056619716 -389.21697 0 1280100 -389.21697 -389.21697 -8.6754748e-07 7.6505059e-06 -2.9215529e-05 1.896238e-05 -389.21697 0 1280200 -389.21697 -389.21697 1.0947839e-09 -1.331556e-09 1.4978744e-09 3.1180334e-09 -389.21697 0 1280273 -389.21697 -389.21697 -3.3222549e-09 -1.1161024e-08 -4.8336746e-10 1.6776268e-09 -389.21697 0 Loop time of 0.505959 on 1 procs for 583 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 = -389.214781272 -389.216970686 -389.216970686 Force two-norm initial, final = 0.431586 1.4061e-11 Force max component initial, final = 0.40029 1.34529e-11 Final line search alpha, max atom move = 1 1.34529e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40679 | 0.40679 | 0.40679 | 0.0 | 80.40 Neigh | 0.028542 | 0.028542 | 0.028542 | 0.0 | 5.64 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.44 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.12 Other | | 0.05248 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1280273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280273 -389.26916 -389.26916 -106.87986 12.866294 23.145024 -356.65091 -389.26916 0 1280300 -389.27093 -389.27093 -52.87697 -44.494579 -62.790318 -51.346012 -389.27093 0 1280400 -389.27112 -389.27112 0.17966356 -5.0075626 -1.8417333 7.3882866 -389.27112 0 1280500 -389.27113 -389.27113 -0.02212657 0.28180355 -1.0290672 0.68088394 -389.27113 0 1280600 -389.27113 -389.27113 -0.027095129 0.23915671 -0.092864412 -0.22757769 -389.27113 0 1280700 -389.27113 -389.27113 -0.0021219452 -0.0011512294 0.00069033081 -0.0059049371 -389.27113 0 1280800 -389.27113 -389.27113 7.1199785e-06 -1.260536e-05 0.00011832128 -8.4355983e-05 -389.27113 0 1280809 -389.27113 -389.27113 0.0001181842 8.1523244e-05 0.00034924921 -7.6219847e-05 -389.27113 0 Loop time of 0.638214 on 1 procs for 536 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 = -389.269159684 -389.271125947 -389.271125947 Force two-norm initial, final = 0.448124 5.12881e-07 Force max component initial, final = 0.429892 4.20829e-07 Final line search alpha, max atom move = 1 4.20829e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45497 | 0.45497 | 0.45497 | 0.0 | 71.29 Neigh | 0.084395 | 0.084395 | 0.084395 | 0.0 | 13.22 Comm | 0.031365 | 0.031365 | 0.031365 | 0.0 | 4.91 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.06666 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1280809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280809 -389.31387 -389.31387 -61.855073 97.690989 29.95381 -313.21002 -389.31387 0 1280900 -389.31502 -389.31502 1.0260971 -0.0080129678 2.2985687 0.78773564 -389.31502 0 1281000 -389.31502 -389.31502 -0.41455112 -0.11845795 -0.47188762 -0.65330779 -389.31502 0 1281100 -389.31502 -389.31502 -1.39439 -0.96456938 -2.1145933 -1.1040074 -389.31502 0 1281200 -389.31502 -389.31502 -0.067865475 0.040793847 -0.033840683 -0.21054959 -389.31502 0 1281300 -389.31502 -389.31502 0.00333272 0.0019643381 0.0031020271 0.0049317948 -389.31502 0 1281400 -389.31502 -389.31502 3.5274572e-05 7.2983695e-05 4.8360302e-05 -1.5520281e-05 -389.31502 0 1281500 -389.31502 -389.31502 1.2954618e-07 6.8958086e-07 1.1994824e-06 -1.5004247e-06 -389.31502 0 1281600 -389.31502 -389.31502 7.2602232e-10 7.1700216e-10 -7.2810232e-10 2.1891671e-09 -389.31502 0 1281700 -389.31502 -389.31502 -2.2036108e-09 3.5522466e-09 -2.9375306e-09 -7.2255483e-09 -389.31502 0 1281800 -389.31502 -389.31502 -7.6916235e-09 -5.2576963e-09 -3.5631747e-09 -1.4254e-08 -389.31502 0 1281857 -389.31502 -389.31502 -2.2697249e-09 -9.6370051e-10 -3.4761881e-09 -2.3692861e-09 -389.31502 0 Loop time of 0.961472 on 1 procs for 1048 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 = -389.313868439 -389.315021779 -389.315021779 Force two-norm initial, final = 0.405751 5.28201e-12 Force max component initial, final = 0.377458 4.18834e-12 Final line search alpha, max atom move = 1 4.18834e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79899 | 0.79899 | 0.79899 | 0.0 | 83.10 Neigh | 0.021019 | 0.021019 | 0.021019 | 0.0 | 2.19 Comm | 0.02939 | 0.02939 | 0.02939 | 0.0 | 3.06 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.12 Other | | 0.1107 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1281857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281857 -389.34187 -389.34187 -34.47966 116.54108 22.603921 -242.58398 -389.34187 0 1281900 -389.34232 -389.34232 -25.326277 -34.010356 -39.323717 -2.6447576 -389.34232 0 1282000 -389.34235 -389.34235 -0.35559442 -0.72766299 -2.4639668 2.1248465 -389.34235 0 1282100 -389.34235 -389.34235 -0.070379295 -0.3392307 -0.10761344 0.23570626 -389.34235 0 1282200 -389.34235 -389.34235 -0.10606071 -0.1293504 -0.27990287 0.091071136 -389.34235 0 1282276 -389.34235 -389.34235 0.018162434 0.021383013 -0.005679481 0.038783769 -389.34235 0 Loop time of 0.668681 on 1 procs for 419 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 = -389.341866944 -389.342347986 -389.342347986 Force two-norm initial, final = 0.328039 6.71896e-05 Force max component initial, final = 0.292311 4.67485e-05 Final line search alpha, max atom move = 1 4.67485e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54874 | 0.54874 | 0.54874 | 0.0 | 82.06 Neigh | 0.046788 | 0.046788 | 0.046788 | 0.0 | 7.00 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 3.23 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.07 Other | | 0.05101 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 74 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 : 1282276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282276 -389.35027 -389.35027 -48.111587 60.767949 -6.5223372 -198.58037 -389.35027 0 1282300 -389.35045 -389.35045 -12.739436 -14.406032 -11.86529 -11.946986 -389.35045 0 1282400 -389.35049 -389.35049 -1.5266142 1.3633738 -3.2834234 -2.6597931 -389.35049 0 1282500 -389.35049 -389.35049 -0.79163122 -0.50233989 -0.96092478 -0.91162899 -389.35049 0 1282600 -389.35049 -389.35049 -0.18579434 0.034095857 -0.31208522 -0.27939366 -389.35049 0 1282700 -389.35049 -389.35049 -0.0010103028 -0.0033819785 0.0060957268 -0.0057446566 -389.35049 0 1282800 -389.35049 -389.35049 -0.00017950946 -0.00017010627 -0.00018315475 -0.00018526735 -389.35049 0 1282900 -389.35049 -389.35049 -2.3184652e-06 -6.8727998e-06 -5.0229072e-06 4.9403114e-06 -389.35049 0 1282909 -389.35049 -389.35049 3.0626465e-06 -2.7789698e-05 8.4415278e-06 2.8536109e-05 -389.35049 0 Loop time of 0.633633 on 1 procs for 633 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 = -389.350272913 -389.350494676 -389.350494676 Force two-norm initial, final = 0.251324 4.94346e-08 Force max component initial, final = 0.239271 3.43905e-08 Final line search alpha, max atom move = 1 3.43905e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51487 | 0.51487 | 0.51487 | 0.0 | 81.26 Neigh | 0.019591 | 0.019591 | 0.019591 | 0.0 | 3.09 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 2.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.12 Other | | 0.08029 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1282909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282909 -389.3382 -389.3382 -47.398658 6.2128766 -33.692145 -114.7167 -389.3382 0 1283000 -389.33834 -389.33834 3.7675072 8.6689333 3.6646567 -1.0310683 -389.33834 0 1283100 -389.33834 -389.33834 0.094874509 0.15219699 -0.020199286 0.15262583 -389.33834 0 1283200 -389.33834 -389.33834 0.071994852 -0.048274949 0.24534123 0.018918275 -389.33834 0 1283300 -389.33834 -389.33834 0.0010341341 0.00040034092 0.00019994626 0.0025021152 -389.33834 0 1283400 -389.33834 -389.33834 2.7895103e-05 -1.7544441e-05 6.1536347e-05 3.9693403e-05 -389.33834 0 1283500 -389.33834 -389.33834 -1.843362e-07 -5.1974437e-08 -2.5238228e-07 -2.4865189e-07 -389.33834 0 1283526 -389.33834 -389.33834 -1.4103892e-08 -7.3641411e-09 -1.9592905e-08 -1.535463e-08 -389.33834 0 Loop time of 0.518342 on 1 procs for 617 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 = -389.338204232 -389.338344131 -389.338344131 Force two-norm initial, final = 0.150131 3.46816e-11 Force max component initial, final = 0.138213 2.36043e-11 Final line search alpha, max atom move = 1 2.36043e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43449 | 0.43449 | 0.43449 | 0.0 | 83.82 Neigh | 0.011486 | 0.011486 | 0.011486 | 0.0 | 2.22 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 3.24 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.13 Other | | 0.05477 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1283526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283526 -389.30424 -389.30424 -23.397046 -42.545348 -52.846088 25.200298 -389.30424 0 1283600 -389.30475 -389.30475 -1.1738077 -2.4673346 0.37008912 -1.4241775 -389.30475 0 1283700 -389.30475 -389.30475 -0.141392 0.012737852 -0.15254736 -0.28436649 -389.30475 0 1283800 -389.30475 -389.30475 -0.013696978 -0.015905944 -0.029590278 0.0044052878 -389.30475 0 1283900 -389.30475 -389.30475 -0.019302619 -0.018649643 -0.020749369 -0.018508845 -389.30475 0 1284000 -389.30475 -389.30475 4.321456e-05 -6.9243662e-07 8.8905516e-05 4.1430601e-05 -389.30475 0 1284100 -389.30475 -389.30475 8.7658678e-08 7.9842785e-08 1.0994031e-07 7.3192937e-08 -389.30475 0 1284200 -389.30475 -389.30475 4.7656638e-09 3.8937011e-08 -4.6847986e-08 2.2207967e-08 -389.30475 0 1284300 -389.30475 -389.30475 2.3901212e-09 5.4174273e-09 -3.4257709e-09 5.1787073e-09 -389.30475 0 1284342 -389.30475 -389.30475 2.8647379e-09 3.2809408e-09 -1.6695724e-09 6.9828451e-09 -389.30475 0 Loop time of 0.998995 on 1 procs for 816 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 = -389.304238721 -389.304748651 -389.304748651 Force two-norm initial, final = 0.126991 9.61941e-12 Force max component initial, final = 0.0636664 8.41197e-12 Final line search alpha, max atom move = 1 8.41197e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88748 | 0.88748 | 0.88748 | 0.0 | 88.84 Neigh | 0.0046353 | 0.0046353 | 0.0046353 | 0.0 | 0.46 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 3.66 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.06924 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1284342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284342 -389.24937 -389.24937 -9.2381266 -95.860606 -71.046766 139.19299 -389.24937 0 1284400 -389.25052 -389.25052 0.50637352 0.41951986 0.51618405 0.58341664 -389.25052 0 1284500 -389.25052 -389.25052 0.066370394 0.029649792 0.1442705 0.025190888 -389.25052 0 1284600 -389.25052 -389.25052 -0.028793943 -0.055424184 -0.054436618 0.023478971 -389.25052 0 1284669 -389.25052 -389.25052 -0.0033690091 -0.0022642403 0.00089773691 -0.008740524 -389.25052 0 Loop time of 0.510467 on 1 procs for 327 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 = -389.249370584 -389.250520125 -389.250520125 Force two-norm initial, final = 0.25842 1.53731e-05 Force max component initial, final = 0.167688 1.05279e-05 Final line search alpha, max atom move = 1 1.05279e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40777 | 0.40777 | 0.40777 | 0.0 | 79.88 Neigh | 0.016395 | 0.016395 | 0.016395 | 0.0 | 3.21 Comm | 0.0083907 | 0.0083907 | 0.0083907 | 0.0 | 1.64 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.06 Other | | 0.07752 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1284669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284669 -389.17721 -389.17721 4.0151005 -133.3039 -83.53056 228.87976 -389.17721 0 1284700 -389.1791 -389.1791 -6.5718841 -4.7837014 -4.2579231 -10.674028 -389.1791 0 1284800 -389.17914 -389.17914 -1.8061183 -2.1905896 -1.5111212 -1.7166442 -389.17914 0 1284900 -389.17914 -389.17914 -0.079500853 0.091150566 -0.022767873 -0.30688525 -389.17914 0 1285000 -389.17914 -389.17914 -0.19512854 -0.1939432 -0.13790195 -0.25354047 -389.17914 0 1285100 -389.17914 -389.17914 -0.0013800568 -0.0012648855 -0.0013032351 -0.0015720499 -389.17914 0 1285200 -389.17914 -389.17914 -3.4773474e-06 -9.881872e-07 -2.0673207e-05 1.1229352e-05 -389.17914 0 1285300 -389.17914 -389.17914 6.4540253e-07 7.5801879e-07 6.6893895e-07 5.0924985e-07 -389.17914 0 1285395 -389.17914 -389.17914 -5.0099764e-09 -1.252304e-09 -6.1140814e-09 -7.6635438e-09 -389.17914 0 Loop time of 0.779775 on 1 procs for 726 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 = -389.17720835 -389.179137145 -389.179137145 Force two-norm initial, final = 0.375788 1.95191e-11 Force max component initial, final = 0.275732 9.22988e-12 Final line search alpha, max atom move = 1 9.22988e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62311 | 0.62311 | 0.62311 | 0.0 | 79.91 Neigh | 0.049488 | 0.049488 | 0.049488 | 0.0 | 6.35 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 2.38 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.09 Other | | 0.08776 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1285395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285395 -389.09352 -389.09352 24.813864 -143.0762 -78.012862 295.53065 -389.09352 0 1285400 -389.09583 -389.09583 -50.5812 -50.648217 -54.565643 -46.529739 -389.09583 0 1285500 -389.09624 -389.09624 -2.6409757 -6.918505 -1.3828507 0.37842872 -389.09624 0 1285600 -389.09625 -389.09625 -0.40293166 -0.41229518 -0.62773548 -0.16876431 -389.09625 0 1285700 -389.09625 -389.09625 0.028078021 -0.078384339 0.39409309 -0.23147469 -389.09625 0 1285800 -389.09625 -389.09625 0.001310559 -4.1073598e-05 0.0031765297 0.0007962208 -389.09625 0 1285900 -389.09625 -389.09625 5.9720235e-05 6.0852925e-05 5.6250596e-05 6.2057183e-05 -389.09625 0 1286000 -389.09625 -389.09625 1.99663e-08 -4.7450747e-08 -1.3029993e-10 1.0747995e-07 -389.09625 0 1286100 -389.09625 -389.09625 -1.0442641e-09 1.3564699e-08 2.3600747e-09 -1.9057566e-08 -389.09625 0 1286152 -389.09625 -389.09625 -4.6002846e-09 -4.2342697e-09 -5.8728496e-09 -3.6937346e-09 -389.09625 0 Loop time of 0.973622 on 1 procs for 757 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 = -389.093520506 -389.096249747 -389.096249747 Force two-norm initial, final = 0.45325 1.15255e-11 Force max component initial, final = 0.356029 7.07575e-12 Final line search alpha, max atom move = 1 7.07575e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79944 | 0.79944 | 0.79944 | 0.0 | 82.11 Neigh | 0.028722 | 0.028722 | 0.028722 | 0.0 | 2.95 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 4.47 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.08 Other | | 0.101 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1286152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286152 -389.00691 -389.00691 102.72003 -59.177497 -42.406775 409.74437 -389.00691 0 1286200 -389.01089 -389.01089 -5.7103394 -8.9776692 2.3651893 -10.518538 -389.01089 0 1286300 -389.01095 -389.01095 -0.096498114 -0.021418656 -0.037884387 -0.2301913 -389.01095 0 1286400 -389.01095 -389.01095 0.057215647 -0.041620094 0.27478001 -0.061512973 -389.01095 0 1286500 -389.01095 -389.01095 0.00011019571 -0.00045202781 0.00016879421 0.00061382074 -389.01095 0 1286600 -389.01095 -389.01095 3.6224842e-07 -1.6456753e-06 2.8380464e-06 -1.0562579e-07 -389.01095 0 1286680 -389.01095 -389.01095 1.9090747e-08 1.303526e-08 1.669231e-08 2.754467e-08 -389.01095 0 Loop time of 0.909971 on 1 procs for 528 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 = -389.006910238 -389.010948095 -389.010948095 Force two-norm initial, final = 0.551861 5.68442e-11 Force max component initial, final = 0.49365 3.31782e-11 Final line search alpha, max atom move = 1 3.31782e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76807 | 0.76807 | 0.76807 | 0.0 | 84.41 Neigh | 0.025887 | 0.025887 | 0.025887 | 0.0 | 2.84 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 4.76 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.016707 | 0.016707 | 0.016707 | 0.0 | 1.84 Other | | 0.05588 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286680 -389.06049 -389.06049 -121.45015 -6.9232 -30.110952 -327.31631 -389.06049 0 1286700 -389.06169 -389.06169 2.1095857 2.8334433 2.3122978 1.183016 -389.06169 0 1286800 -389.06188 -389.06188 -2.3894178 2.6785136 -0.95426108 -8.8925059 -389.06188 0 1286900 -389.06188 -389.06188 0.18042872 0.61521403 0.28162634 -0.35555422 -389.06188 0 1287000 -389.06188 -389.06188 0.14670788 0.1311769 0.48136965 -0.17242291 -389.06188 0 1287100 -389.06188 -389.06188 -1.2221916e-05 -1.6899029e-05 -0.0003542579 0.00033449118 -389.06188 0 1287200 -389.06188 -389.06188 1.7534064e-06 5.1534715e-06 -3.6854191e-07 4.7528962e-07 -389.06188 0 1287300 -389.06188 -389.06188 1.2493673e-07 1.304083e-07 1.2048525e-07 1.2391664e-07 -389.06188 0 1287400 -389.06188 -389.06188 1.4603683e-08 1.2993635e-08 1.8767026e-08 1.2050388e-08 -389.06188 0 1287457 -389.06188 -389.06188 1.3237659e-08 1.2271552e-08 1.7950858e-08 9.4905686e-09 -389.06188 0 Loop time of 0.882784 on 1 procs for 777 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 = -389.060490205 -389.061882363 -389.061882363 Force two-norm initial, final = 0.411176 3.17902e-11 Force max component initial, final = 0.394426 2.16259e-11 Final line search alpha, max atom move = 1 2.16259e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72236 | 0.72236 | 0.72236 | 0.0 | 81.83 Neigh | 0.045138 | 0.045138 | 0.045138 | 0.0 | 5.11 Comm | 0.024958 | 0.024958 | 0.024958 | 0.0 | 2.83 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.11 Other | | 0.0892 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1287457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287457 -388.98181 -388.98181 161.2224 76.403621 -50.282506 457.54609 -388.98181 0 1287500 -388.98571 -388.98571 -70.202442 -93.784843 -93.988773 -22.833709 -388.98571 0 1287600 -388.98582 -388.98582 -0.81895166 2.4124613 -1.1855066 -3.6838096 -388.98582 0 1287700 -388.98582 -388.98582 -0.20148169 -0.22310007 -0.15040396 -0.23094105 -388.98582 0 1287800 -388.98582 -388.98582 -0.16785004 -0.079636443 -0.30229279 -0.12162088 -388.98582 0 1287900 -388.98583 -388.98583 0.010967534 0.016503071 0.0042913 0.012108232 -388.98583 0 1288000 -388.98583 -388.98583 0.016941819 0.013387715 0.013535282 0.02390246 -388.98583 0 1288100 -388.98583 -388.98583 0.036374073 0.03079938 0.041148645 0.037174193 -388.98583 0 1288200 -388.98583 -388.98583 -0.0049668729 -0.0050212669 -0.0050193712 -0.0048599807 -388.98583 0 1288300 -388.98583 -388.98583 -0.00011082264 -0.0001149494 -0.00010880751 -0.00010871101 -388.98583 0 1288400 -388.98583 -388.98583 1.0341124e-07 1.2162878e-07 1.2340158e-07 6.5203349e-08 -388.98583 0 1288455 -388.98583 -388.98583 -3.461198e-09 -5.2268435e-09 -2.5551651e-09 -2.6015853e-09 -388.98583 0 Loop time of 1.01115 on 1 procs for 998 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 = -388.981813542 -388.985825049 -388.985825049 Force two-norm initial, final = 0.603911 1.14128e-11 Force max component initial, final = 0.55124 6.29889e-12 Final line search alpha, max atom move = 1 6.29889e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81893 | 0.81893 | 0.81893 | 0.0 | 80.99 Neigh | 0.043036 | 0.043036 | 0.043036 | 0.0 | 4.26 Comm | 0.031383 | 0.031383 | 0.031383 | 0.0 | 3.10 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.12 Other | | 0.1163 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1288455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288455 -388.91617 -388.91617 201.84735 200.93166 -67.618011 472.2284 -388.91617 0 1288500 -388.91969 -388.91969 -5.9945496 45.832069 -40.4361 -23.379618 -388.91969 0 1288600 -388.91984 -388.91984 0.03793417 1.3816058 -0.47484923 -0.79295404 -388.91984 0 1288700 -388.91984 -388.91984 -1.806774 -1.2940668 -2.7344816 -1.3917736 -388.91984 0 1288800 -388.91984 -388.91984 0.01240968 -0.40547591 0.26069414 0.1820108 -388.91984 0 1288900 -388.91984 -388.91984 -0.077677303 -0.083094725 -0.07295592 -0.076981265 -388.91984 0 1289000 -388.91984 -388.91984 0.00040064369 0.00048592214 0.00040047112 0.0003155378 -388.91984 0 1289100 -388.91984 -388.91984 -1.0994528e-07 -3.5012326e-07 -4.1251458e-06 4.1454332e-06 -388.91984 0 1289200 -388.91984 -388.91984 3.6187946e-07 5.9526764e-07 2.2222987e-07 2.6814088e-07 -388.91984 0 1289261 -388.91984 -388.91984 -5.2273975e-10 -7.7523372e-10 -5.2181625e-10 -2.7116928e-10 -388.91984 0 Loop time of 0.963373 on 1 procs for 806 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 = -388.916165014 -388.919843048 -388.919843048 Force two-norm initial, final = 0.653243 3.44917e-12 Force max component initial, final = 0.569103 9.3446e-13 Final line search alpha, max atom move = 1 9.3446e-13 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77749 | 0.77749 | 0.77749 | 0.0 | 80.71 Neigh | 0.028924 | 0.028924 | 0.028924 | 0.0 | 3.00 Comm | 0.056165 | 0.056165 | 0.056165 | 0.0 | 5.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.09971 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1289261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289261 -388.86298 -388.86298 178.26159 217.40095 -87.111371 404.49519 -388.86298 0 1289300 -388.86534 -388.86534 2.47652 0.94536203 0.14718775 6.3370103 -388.86534 0 1289400 -388.86552 -388.86552 -0.9967469 -0.48822187 -1.1190945 -1.3829244 -388.86552 0 1289500 -388.86552 -388.86552 -1.1974938 -0.24662021 -2.4914965 -0.85436466 -388.86552 0 1289600 -388.86552 -388.86552 -0.34613872 -0.44671502 0.077128588 -0.66882974 -388.86552 0 1289700 -388.86552 -388.86552 -0.0041955401 -0.0035870932 -0.00705256 -0.0019469671 -388.86552 0 1289800 -388.86552 -388.86552 0.00039228551 -7.2777178e-05 0.00060846557 0.00064116814 -388.86552 0 1289900 -388.86552 -388.86552 -6.8727933e-07 1.4732662e-05 -3.0310779e-06 -1.3763422e-05 -388.86552 0 1290000 -388.86552 -388.86552 6.6267172e-09 3.3829234e-09 -1.11786e-08 2.7675828e-08 -388.86552 0 1290041 -388.86552 -388.86552 9.8781528e-08 1.8815718e-07 1.8881933e-07 -8.0631926e-08 -388.86552 0 Loop time of 0.84348 on 1 procs for 780 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 = -388.862975853 -388.865518259 -388.865518259 Force two-norm initial, final = 0.582703 3.3822e-10 Force max component initial, final = 0.487672 2.27809e-10 Final line search alpha, max atom move = 1 2.27809e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68648 | 0.68648 | 0.68648 | 0.0 | 81.39 Neigh | 0.051032 | 0.051032 | 0.051032 | 0.0 | 6.05 Comm | 0.020752 | 0.020752 | 0.020752 | 0.0 | 2.46 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.10 Other | | 0.0842 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1290041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290041 -388.82072 -388.82072 97.480022 109.61654 -102.16242 284.98594 -388.82072 0 1290100 -388.82187 -388.82187 -0.0022778183 -1.9473881 1.7155898 0.22496482 -388.82187 0 1290200 -388.82192 -388.82192 0.13140112 0.14455416 0.060017382 0.18963183 -388.82192 0 1290300 -388.82192 -388.82192 0.019282231 -0.025267365 0.039559612 0.043554446 -388.82192 0 1290400 -388.82192 -388.82192 0.00099142205 0.017571979 -0.017983848 0.0033861349 -388.82192 0 1290500 -388.82192 -388.82192 5.0253565e-08 0.00010470434 -8.1051007e-05 -2.3502569e-05 -388.82192 0 1290600 -388.82192 -388.82192 -1.7930553e-07 1.3113107e-07 9.4565728e-08 -7.636134e-07 -388.82192 0 1290700 -388.82192 -388.82192 -3.858335e-07 -4.4830956e-07 -3.5633724e-07 -3.5285369e-07 -388.82192 0 1290752 -388.82192 -388.82192 -3.9994239e-09 -4.7338471e-09 -4.5544815e-09 -2.7099431e-09 -388.82192 0 Loop time of 1.00503 on 1 procs for 711 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.820721563 -388.821923453 -388.821923453 Force two-norm initial, final = 0.399281 1.32796e-11 Force max component initial, final = 0.34372 5.71018e-12 Final line search alpha, max atom move = 1 5.71018e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84119 | 0.84119 | 0.84119 | 0.0 | 83.70 Neigh | 0.011231 | 0.011231 | 0.011231 | 0.0 | 1.12 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 2.64 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.07 Other | | 0.1252 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1290752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290752 -388.78952 -388.78952 36.337889 -20.441495 -91.474254 220.92942 -388.78952 0 1290800 -388.79007 -388.79007 -20.29113 -12.502622 12.537991 -60.908759 -388.79007 0 1290900 -388.79011 -388.79011 -0.080985156 -0.022797498 0.024306387 -0.24446436 -388.79011 0 1291000 -388.79011 -388.79011 -0.099812905 -0.091520747 -0.10941346 -0.098504508 -388.79011 0 1291100 -388.79011 -388.79011 0.0091582186 0.0063117026 0.0055142095 0.015648744 -388.79011 0 1291200 -388.79011 -388.79011 5.3715955e-07 4.4486081e-05 -4.6658333e-05 3.7837311e-06 -388.79011 0 1291300 -388.79011 -388.79011 -5.8305832e-08 5.7627667e-08 -6.466749e-08 -1.6787767e-07 -388.79011 0 1291362 -388.79011 -388.79011 -2.7409188e-09 -3.4120898e-09 -2.5813421e-09 -2.2293246e-09 -388.79011 0 Loop time of 0.730109 on 1 procs for 610 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 = -388.789522288 -388.7901133 -388.7901133 Force two-norm initial, final = 0.294287 6.74551e-12 Force max component initial, final = 0.266529 4.1171e-12 Final line search alpha, max atom move = 1 4.1171e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58248 | 0.58248 | 0.58248 | 0.0 | 79.78 Neigh | 0.050967 | 0.050967 | 0.050967 | 0.0 | 6.98 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 2.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.08 Other | | 0.07992 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1291362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291362 -388.77357 -388.77357 32.979703 -42.856325 -51.440975 193.23641 -388.77357 0 1291400 -388.77386 -388.77386 -2.0148108 -6.0589742 -5.1499912 5.1645331 -388.77386 0 1291500 -388.7739 -388.7739 -4.8898128 -6.5603047 -8.1846366 0.075502796 -388.7739 0 1291600 -388.7739 -388.7739 -2.1668681 -1.6615291 -4.8428256 0.0037504146 -388.7739 0 1291700 -388.7739 -388.7739 -2.1562312 -4.0185907 -2.6452916 0.19518865 -388.7739 0 1291800 -388.77391 -388.77391 0.0031018944 0.00056064866 0.015863648 -0.0071186134 -388.77391 0 1291900 -388.77391 -388.77391 -8.0339232e-05 -8.0494147e-05 -7.8638249e-05 -8.1885299e-05 -388.77391 0 1292000 -388.77391 -388.77391 4.7200071e-07 8.763938e-07 -1.6196023e-07 7.0156857e-07 -388.77391 0 1292100 -388.77391 -388.77391 -1.4557771e-08 4.9128991e-09 -3.4324412e-08 -1.4261802e-08 -388.77391 0 1292200 -388.77391 -388.77391 8.6691449e-10 3.2728137e-09 -6.8252738e-10 1.0457185e-11 -388.77391 0 1292281 -388.77391 -388.77391 2.3190272e-09 2.6244164e-09 1.199334e-09 3.1333311e-09 -388.77391 0 Loop time of 0.718506 on 1 procs for 919 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 = -388.773566189 -388.773906091 -388.773906091 Force two-norm initial, final = 0.248533 5.3902e-12 Force max component initial, final = 0.233158 3.77994e-12 Final line search alpha, max atom move = 1 3.77994e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58195 | 0.58195 | 0.58195 | 0.0 | 80.99 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 5.84 Comm | 0.024118 | 0.024118 | 0.024118 | 0.0 | 3.36 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.12 Other | | 0.06943 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 1292281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292281 -388.77651 -388.77651 101.80508 82.682156 11.226198 211.50687 -388.77651 0 1292300 -388.77674 -388.77674 -3.5866915 -10.501433 3.0094171 -3.2680586 -388.77674 0 1292400 -388.77683 -388.77683 -0.75274202 -0.56326398 -0.8971467 -0.79781537 -388.77683 0 1292500 -388.77683 -388.77683 -0.040211677 -0.2647805 -0.1488802 0.29302567 -388.77683 0 1292600 -388.77683 -388.77683 0.0516541 0.069051699 0.020701652 0.065208949 -388.77683 0 1292700 -388.77683 -388.77683 -0.0010392157 -0.016116529 -0.018969877 0.031968759 -388.77683 0 1292800 -388.77683 -388.77683 -9.464403e-05 0.0011030097 -0.00049068112 -0.0008962607 -388.77683 0 1292900 -388.77683 -388.77683 -0.00026765085 -0.00023870214 -0.00028594214 -0.00027830827 -388.77683 0 1292981 -388.77683 -388.77683 0.00011017742 0.00014186708 7.1694652e-06 0.00018149571 -388.77683 0 Loop time of 0.906172 on 1 procs for 700 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 = -388.77650582 -388.776829809 -388.776829809 Force two-norm initial, final = 0.275559 2.79661e-07 Force max component initial, final = 0.255237 2.19009e-07 Final line search alpha, max atom move = 1 2.19009e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77567 | 0.77567 | 0.77567 | 0.0 | 85.60 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 2.15 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 2.18 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.09035 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 1292981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292981 -388.79723 -388.79723 131.6191 150.32765 66.097738 178.43189 -388.79723 0 1293000 -388.79735 -388.79735 3.1914858 6.5328391 -3.5360911 6.5777095 -388.79735 0 1293100 -388.79741 -388.79741 0.0079717057 0.25266148 0.1027419 -0.33148826 -388.79741 0 1293200 -388.79741 -388.79741 0.027395998 0.016045836 0.014861059 0.051281098 -388.79741 0 1293300 -388.79741 -388.79741 0.020866372 0.024376129 0.021857095 0.016365893 -388.79741 0 1293400 -388.79741 -388.79741 -1.0648259e-07 2.895926e-05 -1.6582146e-05 -1.2696562e-05 -388.79741 0 1293500 -388.79741 -388.79741 4.8404842e-07 4.1255441e-07 5.4536904e-07 4.9422182e-07 -388.79741 0 1293574 -388.79741 -388.79741 -6.245747e-09 -1.0286764e-08 -2.6474677e-08 1.8024199e-08 -388.79741 0 Loop time of 0.523562 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.797229804 -388.797412411 -388.797412411 Force two-norm initial, final = 0.293476 4.32575e-11 Force max component initial, final = 0.215369 3.19633e-11 Final line search alpha, max atom move = 1 3.19633e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43584 | 0.43584 | 0.43584 | 0.0 | 83.25 Neigh | 0.014335 | 0.014335 | 0.014335 | 0.0 | 2.74 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 3.40 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.13 Other | | 0.0548 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 1293574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293574 -388.82974 -388.82974 64.047037 40.814399 87.719455 63.607256 -388.82974 0 1293600 -388.82986 -388.82986 5.3270438 4.5137204 5.9790918 5.4883193 -388.82986 0 1293700 -388.82986 -388.82986 0.083682685 0.42411418 -0.47389151 0.30082538 -388.82986 0 1293800 -388.82986 -388.82986 0.04437221 0.069988793 0.21092518 -0.14779735 -388.82986 0 1293900 -388.82986 -388.82986 0.020880882 -0.027772767 0.022036487 0.068378926 -388.82986 0 1294000 -388.82986 -388.82986 0.0002091365 -0.00023601359 0.00026266433 0.00060075876 -388.82986 0 1294100 -388.82986 -388.82986 3.244785e-06 2.6620349e-06 6.0080673e-06 1.0642527e-06 -388.82986 0 1294200 -388.82986 -388.82986 -9.4318103e-10 -1.895029e-09 2.0972726e-08 -2.190724e-08 -388.82986 0 1294300 -388.82986 -388.82986 -8.1139148e-09 -2.7828422e-09 -1.2859398e-08 -8.699504e-09 -388.82986 0 1294301 -388.82986 -388.82986 8.1273714e-09 3.5559017e-08 -7.1365196e-09 -4.0403834e-09 -388.82986 0 Loop time of 0.995911 on 1 procs for 727 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 = -388.829740292 -388.829860648 -388.829860648 Force two-norm initial, final = 0.146067 4.41376e-11 Force max component initial, final = 0.1059 4.29328e-11 Final line search alpha, max atom move = 1 4.29328e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88535 | 0.88535 | 0.88535 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026982 | 0.026982 | 0.026982 | 0.0 | 2.71 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.07 Other | | 0.08267 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 1294301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294301 -388.86874 -388.86874 -45.496627 -127.80594 88.115696 -96.799637 -388.86874 0 1294400 -388.86933 -388.86933 1.6471067 0.87310594 2.638164 1.4300503 -388.86933 0 1294500 -388.86934 -388.86934 1.613786 2.4100478 1.2428235 1.1884866 -388.86934 0 1294600 -388.86934 -388.86934 0.15483962 0.0087964501 0.046436262 0.40928614 -388.86934 0 1294700 -388.86934 -388.86934 0.01096723 0.0072767187 0.00045476267 0.02517021 -388.86934 0 1294800 -388.86934 -388.86934 7.196881e-05 -0.0015278029 0.00096624317 0.00077746613 -388.86934 0 1294878 -388.86934 -388.86934 4.4714033e-06 8.9665966e-06 -5.5039048e-05 5.9486661e-05 -388.86934 0 Loop time of 0.718417 on 1 procs for 577 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 = -388.86874192 -388.869336643 -388.869336643 Force two-norm initial, final = 0.234614 1.48259e-07 Force max component initial, final = 0.154305 7.18201e-08 Final line search alpha, max atom move = 1 7.18201e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57381 | 0.57381 | 0.57381 | 0.0 | 79.87 Neigh | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 0.82 Comm | 0.042904 | 0.042904 | 0.042904 | 0.0 | 5.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.09518 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1294878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294878 -388.91352 -388.91352 -146.68237 -228.7207 76.434641 -287.76103 -388.91352 0 1294900 -388.91529 -388.91529 19.718921 14.940938 -14.909415 59.125241 -388.91529 0 1295000 -388.91546 -388.91546 -9.143894 -11.012738 -8.899566 -7.5193777 -388.91546 0 1295100 -388.91546 -388.91546 0.042481137 0.0028791236 0.18854348 -0.063979194 -388.91546 0 1295200 -388.91546 -388.91546 0.10303384 0.096301801 0.1154009 0.097398817 -388.91546 0 1295300 -388.91546 -388.91546 -0.0001913764 0.0029215648 0.0020334403 -0.0055291342 -388.91546 0 1295400 -388.91546 -388.91546 -2.7513245e-06 4.2163551e-05 1.3116251e-05 -6.3533775e-05 -388.91546 0 1295500 -388.91546 -388.91546 -1.7815402e-07 -2.202643e-07 -9.0288333e-08 -2.2390941e-07 -388.91546 0 1295584 -388.91546 -388.91546 2.1087576e-11 6.3155837e-09 -6.8070608e-10 -5.5716149e-09 -388.91546 0 Loop time of 0.63674 on 1 procs for 706 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 = -388.913519787 -388.915461045 -388.915461045 Force two-norm initial, final = 0.469993 1.23533e-11 Force max component initial, final = 0.34738 7.62368e-12 Final line search alpha, max atom move = 1 7.62368e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48774 | 0.48774 | 0.48774 | 0.0 | 76.60 Neigh | 0.030774 | 0.030774 | 0.030774 | 0.0 | 4.83 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.018084 | 0.018084 | 0.018084 | 0.0 | 2.84 Other | | 0.08042 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1295584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295584 -388.96812 -388.96812 -192.91316 -222.17735 62.817146 -419.37928 -388.96812 0 1295600 -388.97083 -388.97083 -111.1911 -112.12877 -113.05731 -108.38721 -388.97083 0 1295700 -388.97142 -388.97142 12.447753 10.777442 -0.069608608 26.635425 -388.97142 0 1295800 -388.97146 -388.97146 1.9277606 2.1019695 0.30978619 3.371526 -388.97146 0 1295900 -388.97146 -388.97146 -1.7627535 -1.713618 -0.88749729 -2.6871453 -388.97146 0 1296000 -388.97146 -388.97146 -0.81980101 -0.83584811 -0.87351269 -0.75004224 -388.97146 0 1296100 -388.97146 -388.97146 0.010030581 0.021556489 -0.082516314 0.091051567 -388.97146 0 1296200 -388.97146 -388.97146 0.027255213 0.026843931 0.026803231 0.028118478 -388.97146 0 1296300 -388.97146 -388.97146 -0.015029164 -0.015941482 -0.015516652 -0.013629357 -388.97146 0 1296400 -388.97146 -388.97146 8.7023514e-06 8.2758257e-06 9.5121455e-06 8.3190831e-06 -388.97146 0 1296500 -388.97146 -388.97146 -7.3812885e-10 -2.1899865e-09 2.8613329e-08 -2.8637729e-08 -388.97146 0 1296581 -388.97146 -388.97146 8.8833473e-09 1.5018126e-08 1.3110264e-08 -1.4783481e-09 -388.97146 0 Loop time of 1.07369 on 1 procs for 997 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 = -388.968115539 -388.971457432 -388.971457432 Force two-norm initial, final = 0.599174 2.42829e-11 Force max component initial, final = 0.506105 1.81207e-11 Final line search alpha, max atom move = 1 1.81207e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87055 | 0.87055 | 0.87055 | 0.0 | 81.08 Neigh | 0.074229 | 0.074229 | 0.074229 | 0.0 | 6.91 Comm | 0.039881 | 0.039881 | 0.039881 | 0.0 | 3.71 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.09 Other | | 0.08781 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296581 -389.03461 -389.03461 -188.31532 -139.46356 49.711483 -475.19388 -389.03461 0 1296600 -389.03817 -389.03817 10.724634 20.099125 -7.1035811 19.178358 -389.03817 0 1296700 -389.03866 -389.03866 -5.2625201 -3.5689229 -6.574382 -5.6442554 -389.03866 0 1296800 -389.03868 -389.03868 -2.223027 -1.4309729 -0.14728887 -5.0908192 -389.03868 0 1296900 -389.0387 -389.0387 -0.13706921 -0.15199944 -0.12682445 -0.13238374 -389.0387 0 1297000 -389.0387 -389.0387 0.067535793 0.065973369 0.030830506 0.1058035 -389.0387 0 1297100 -389.0387 -389.0387 -0.00014996544 -6.7618221e-05 -0.0001471368 -0.0002351413 -389.0387 0 1297200 -389.0387 -389.0387 9.9287466e-07 -1.6715214e-05 -5.7520094e-07 2.0269039e-05 -389.0387 0 1297300 -389.0387 -389.0387 3.2118647e-08 -4.2310145e-07 2.4512366e-06 -1.9317792e-06 -389.0387 0 1297374 -389.0387 -389.0387 -5.9218923e-08 -5.7211777e-08 -6.3530698e-08 -5.6914293e-08 -389.0387 0 Loop time of 1.36182 on 1 procs for 793 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 = -389.034607784 -389.038699827 -389.038699827 Force two-norm initial, final = 0.627298 1.24195e-10 Force max component initial, final = 0.573229 7.65876e-11 Final line search alpha, max atom move = 1 7.65876e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 80.45 Neigh | 0.069562 | 0.069562 | 0.069562 | 0.0 | 5.11 Comm | 0.054729 | 0.054729 | 0.054729 | 0.0 | 4.02 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.06 Other | | 0.1409 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1297374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297374 -389.11057 -389.11057 -177.02758 -63.825944 38.565265 -505.82206 -389.11057 0 1297400 -389.11471 -389.11471 -143.38226 -164.76275 -139.9668 -125.41725 -389.11471 0 1297500 -389.11498 -389.11498 1.423376 -1.2548202 6.5116632 -0.98671518 -389.11498 0 1297600 -389.11499 -389.11499 0.18166364 0.02534171 -0.21949053 0.73913974 -389.11499 0 1297700 -389.11499 -389.11499 0.062995546 -0.23101667 0.42101947 -0.0010161566 -389.11499 0 1297760 -389.11499 -389.11499 -0.00010847809 0.0008332368 0.00014852055 -0.0013071916 -389.11499 0 Loop time of 0.616654 on 1 procs for 386 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 = -389.110568368 -389.1149907 -389.1149907 Force two-norm initial, final = 0.64722 1.05895e-05 Force max component initial, final = 0.609948 2.70002e-06 Final line search alpha, max atom move = 1 2.70002e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42812 | 0.42812 | 0.42812 | 0.0 | 69.43 Neigh | 0.11936 | 0.11936 | 0.11936 | 0.0 | 19.36 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 3.96 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.08 Other | | 0.04421 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 121 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 : 1297760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297760 -389.18944 -389.18944 -139.43319 22.910473 41.570738 -482.78079 -389.18944 0 1297800 -389.19284 -389.19284 -13.436122 6.3973118 -11.866493 -34.839185 -389.19284 0 1297900 -389.193 -389.193 -4.6084753 0.44492828 -5.8207824 -8.4495717 -389.193 0 1298000 -389.19301 -389.19301 -0.077419596 -0.66618122 -0.79211699 1.2260394 -389.19301 0 1298100 -389.19301 -389.19301 -0.23843728 -0.26065276 -0.2425319 -0.21212717 -389.19301 0 1298200 -389.19301 -389.19301 -0.00018508855 -0.0011205349 -0.00071220074 0.00127747 -389.19301 0 1298300 -389.19301 -389.19301 -1.4886643e-05 8.3141503e-06 -1.8443695e-06 -5.1129709e-05 -389.19301 0 1298377 -389.19301 -389.19301 -1.7228493e-06 -1.7347249e-06 -1.4588743e-06 -1.9749486e-06 -389.19301 0 Loop time of 0.548999 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.189441779 -389.193010081 -389.193010081 Force two-norm initial, final = 0.612059 3.72913e-09 Force max component initial, final = 0.58198 2.38158e-09 Final line search alpha, max atom move = 1 2.38158e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41355 | 0.41355 | 0.41355 | 0.0 | 75.33 Neigh | 0.065344 | 0.065344 | 0.065344 | 0.0 | 11.90 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 3.59 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.11 Other | | 0.04963 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1298377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298377 -389.2612 -389.2612 -120.98905 61.110252 35.425172 -459.50258 -389.2612 0 1298400 -389.26361 -389.26361 -19.756801 11.518124 5.0116022 -75.800129 -389.26361 0 1298500 -389.26396 -389.26396 -0.8917429 -1.248013 -0.78120126 -0.6460144 -389.26396 0 1298600 -389.26396 -389.26396 2.7716807 2.2655751 2.494911 3.5545559 -389.26396 0 1298700 -389.26396 -389.26396 -2.105251 -2.9787359 -1.392456 -1.9445612 -389.26396 0 1298800 -389.26396 -389.26396 -0.012050882 -0.029836861 -0.020246247 0.013930463 -389.26396 0 1298900 -389.26396 -389.26396 -0.030032435 -0.034611399 -0.021184036 -0.03430187 -389.26396 0 1299000 -389.26396 -389.26396 -0.001820166 -0.001592951 -0.0016410394 -0.0022265074 -389.26396 0 1299100 -389.26396 -389.26396 -2.2110787e-05 -2.1933345e-05 -2.1620493e-05 -2.2778523e-05 -389.26396 0 1299200 -389.26396 -389.26396 7.5459659e-08 8.4213009e-08 7.3196979e-08 6.8968988e-08 -389.26396 0 1299231 -389.26396 -389.26396 5.1005608e-09 4.3228916e-09 7.6190798e-09 3.359711e-09 -389.26396 0 Loop time of 0.995669 on 1 procs for 854 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 = -389.261198874 -389.263959624 -389.263959624 Force two-norm initial, final = 0.580827 2.8285e-11 Force max component initial, final = 0.553798 9.17966e-12 Final line search alpha, max atom move = 1 9.17966e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82427 | 0.82427 | 0.82427 | 0.0 | 82.79 Neigh | 0.037349 | 0.037349 | 0.037349 | 0.0 | 3.75 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.52 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.09 Other | | 0.1078 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 89 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 : 1299231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299231 -389.31936 -389.31936 -114.93705 67.081466 8.6823829 -420.575 -389.31936 0 1299300 -389.32128 -389.32128 0.59160106 -4.3500639 -5.6150033 11.73987 -389.32128 0 1299400 -389.32132 -389.32132 -0.00027511573 -0.081696451 -0.061006642 0.14187775 -389.32132 0 1299500 -389.32132 -389.32132 -0.0029362855 -0.014381115 -0.0063139175 0.011886176 -389.32132 0 1299600 -389.32132 -389.32132 0.00022471893 0.011158515 0.012852765 -0.023337124 -389.32132 0 1299700 -389.32132 -389.32132 -5.3327482e-08 2.2525743e-07 -1.7830732e-07 -2.0693256e-07 -389.32132 0 1299800 -389.32132 -389.32132 -2.6252658e-08 -1.697779e-09 -4.5575956e-08 -3.1484238e-08 -389.32132 0 1299886 -389.32132 -389.32132 1.6302224e-09 2.9915934e-10 2.6791097e-10 4.3235969e-09 -389.32132 0 Loop time of 0.735441 on 1 procs for 655 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 = -389.319356186 -389.321322606 -389.321322606 Force two-norm initial, final = 0.52706 5.93163e-12 Force max component initial, final = 0.506791 5.21184e-12 Final line search alpha, max atom move = 1 5.21184e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6024 | 0.6024 | 0.6024 | 0.0 | 81.91 Neigh | 0.028668 | 0.028668 | 0.028668 | 0.0 | 3.90 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 2.63 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.08421 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1299886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299886 -389.35951 -389.35951 -122.22709 16.535686 -22.739235 -360.47774 -389.35951 0 1299900 -389.36046 -389.36046 -17.29749 -58.339229 -75.953042 82.399803 -389.36046 0 1300000 -389.36075 -389.36075 -2.2804556 -1.8877988 -3.1537444 -1.7998236 -389.36075 0 1300100 -389.36075 -389.36075 0.84211323 0.57875828 0.88234479 1.0652366 -389.36075 0 1300200 -389.36075 -389.36075 0.0058147356 0.018787789 0.012030072 -0.013373653 -389.36075 0 1300300 -389.36075 -389.36075 8.9272901e-05 -1.9648184e-05 -0.00039411988 0.00068158676 -389.36075 0 1300400 -389.36075 -389.36075 3.1043832e-06 3.1734792e-06 2.8286739e-06 3.3109966e-06 -389.36075 0 1300500 -389.36075 -389.36075 8.8576071e-09 1.0487968e-08 8.5215665e-09 7.563287e-09 -389.36075 0 1300571 -389.36075 -389.36075 3.9334587e-09 1.4068452e-09 4.1898591e-09 6.2036718e-09 -389.36075 0 Loop time of 1.04276 on 1 procs for 685 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359511808 -389.360754133 -389.360754133 Force two-norm initial, final = 0.443729 9.79782e-12 Force max component initial, final = 0.434301 7.47621e-12 Final line search alpha, max atom move = 1 7.47621e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83123 | 0.83123 | 0.83123 | 0.0 | 79.72 Neigh | 0.089369 | 0.089369 | 0.089369 | 0.0 | 8.57 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 1.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.07 Other | | 0.1009 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 104 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 : 1300571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300571 -389.37989 -389.37989 -121.52065 -34.914766 -54.666727 -274.98046 -389.37989 0 1300600 -389.38038 -389.38038 -13.499208 -8.458948 -12.668119 -19.370556 -389.38038 0 1300700 -389.38046 -389.38046 -1.1813524 -4.6665228 -1.7770603 2.8995259 -389.38046 0 1300800 -389.38046 -389.38046 -1.8601301 -1.856526 -1.9679 -1.7559645 -389.38046 0 1300900 -389.38046 -389.38046 -0.76347745 -0.59788828 -0.4272604 -1.2652837 -389.38046 0 1301000 -389.38046 -389.38046 -0.020665613 -0.11260143 0.18162206 -0.13101747 -389.38046 0 1301070 -389.38046 -389.38046 -0.0017957437 0.0071252529 -0.022450187 0.0099377025 -389.38046 0 Loop time of 0.443481 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379885151 -389.380463626 -389.380463626 Force two-norm initial, final = 0.343595 3.09085e-05 Force max component initial, final = 0.331234 2.70369e-05 Final line search alpha, max atom move = 1 2.70369e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33923 | 0.33923 | 0.33923 | 0.0 | 76.49 Neigh | 0.046762 | 0.046762 | 0.046762 | 0.0 | 10.54 Comm | 0.015678 | 0.015678 | 0.015678 | 0.0 | 3.54 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.04118 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 109 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 : 1301070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301070 -389.37905 -389.37905 -97.075956 -74.551959 -75.864675 -140.81123 -389.37905 0 1301100 -389.37913 -389.37913 6.1995324 3.7545029 4.397125 10.446969 -389.37913 0 1301200 -389.37915 -389.37915 -0.27956713 -0.15145595 -0.24336947 -0.44387598 -389.37915 0 1301300 -389.37915 -389.37915 0.57038397 0.61435109 0.68453502 0.41226581 -389.37915 0 1301400 -389.37915 -389.37915 -0.13398027 -0.12728924 -0.15867012 -0.11598146 -389.37915 0 1301500 -389.37915 -389.37915 0.0014300201 0.0012422242 0.0015643179 0.001483518 -389.37915 0 1301600 -389.37915 -389.37915 6.1480444e-07 9.9500179e-07 9.2944946e-07 -8.0037917e-08 -389.37915 0 1301635 -389.37915 -389.37915 2.1763201e-08 2.4748704e-08 2.4051907e-08 1.6488992e-08 -389.37915 0 Loop time of 0.870522 on 1 procs for 565 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 = -389.379053273 -389.379153097 -389.379153097 Force two-norm initial, final = 0.213491 7.55232e-11 Force max component initial, final = 0.169587 2.98026e-11 Final line search alpha, max atom move = 1 2.98026e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70852 | 0.70852 | 0.70852 | 0.0 | 81.39 Neigh | 0.044394 | 0.044394 | 0.044394 | 0.0 | 5.10 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 4.41 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.07 Other | | 0.07848 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1301635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301635 -389.35467 -389.35467 -53.006934 -116.31295 -85.582994 42.875138 -389.35467 0 1301700 -389.35497 -389.35497 1.6262725 1.8707396 3.3831627 -0.37508475 -389.35497 0 1301800 -389.35498 -389.35498 0.50325134 0.55683869 0.1532008 0.79971452 -389.35498 0 1301900 -389.35498 -389.35498 0.1591899 0.16897867 0.071580901 0.23701012 -389.35498 0 1302000 -389.35498 -389.35498 0.0025505895 0.0015222626 0.0040691448 0.0020603609 -389.35498 0 1302100 -389.35498 -389.35498 -0.00042939458 -0.00080737428 -0.00050028433 1.9474878e-05 -389.35498 0 1302200 -389.35498 -389.35498 -1.7266765e-06 -1.9207681e-06 -1.5493502e-06 -1.7099112e-06 -389.35498 0 1302296 -389.35498 -389.35498 -1.7188363e-09 -1.5943791e-09 -2.0258563e-09 -1.5362735e-09 -389.35498 0 Loop time of 0.576192 on 1 procs for 661 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 = -389.354669646 -389.354975384 -389.354975384 Force two-norm initial, final = 0.194052 3.76145e-11 Force max component initial, final = 0.140065 8.46897e-12 Final line search alpha, max atom move = 1 8.46897e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49385 | 0.49385 | 0.49385 | 0.0 | 85.71 Neigh | 0.0058215 | 0.0058215 | 0.0058215 | 0.0 | 1.01 Comm | 0.016128 | 0.016128 | 0.016128 | 0.0 | 2.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.11 Other | | 0.05962 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302296 -389.30836 -389.30836 -4.9747144 -123.00823 -83.241763 191.32585 -389.30836 0 1302300 -389.30921 -389.30921 -28.145696 24.866246 -78.591093 -30.712242 -389.30921 0 1302400 -389.30941 -389.30941 -0.036659643 0.027310441 -0.074859844 -0.062429527 -389.30941 0 1302500 -389.30941 -389.30941 0.13275805 0.071911139 0.079106808 0.24725619 -389.30941 0 1302600 -389.30941 -389.30941 0.012568649 0.025389624 0.015807817 -0.0034914942 -389.30941 0 1302700 -389.30941 -389.30941 -0.031099199 -0.035665865 -0.026526571 -0.031105161 -389.30941 0 1302800 -389.30941 -389.30941 -0.0013108081 0.0012091506 -0.0041180878 -0.0010234873 -389.30941 0 1302900 -389.30941 -389.30941 -1.147186e-06 -1.5596884e-06 -5.865246e-07 -1.2953451e-06 -389.30941 0 1303000 -389.30941 -389.30941 -1.3664432e-07 -2.9006612e-06 6.4750354e-06 -3.9843072e-06 -389.30941 0 1303100 -389.30941 -389.30941 8.2377495e-08 1.0534169e-07 1.1012486e-07 3.1665936e-08 -389.30941 0 1303167 -389.30941 -389.30941 -7.3826106e-09 -1.6092671e-09 -1.9693835e-08 -8.4472974e-10 -389.30941 0 Loop time of 0.743882 on 1 procs for 871 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 = -389.308355728 -389.309405922 -389.309405922 Force two-norm initial, final = 0.315487 2.48537e-11 Force max component initial, final = 0.230381 2.37156e-11 Final line search alpha, max atom move = 1 2.37156e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64635 | 0.64635 | 0.64635 | 0.0 | 86.89 Neigh | 0.010859 | 0.010859 | 0.010859 | 0.0 | 1.46 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.80 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.11 Other | | 0.06492 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1303167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303167 -389.24569 -389.24569 46.177001 -87.027831 -61.377934 286.93677 -389.24569 0 1303200 -389.2476 -389.2476 -7.0235666 -7.2117252 -6.7939008 -7.0650738 -389.2476 0 1303300 -389.24764 -389.24764 -1.4199901 -1.2467677 -1.3813386 -1.631864 -389.24764 0 1303400 -389.24764 -389.24764 -0.93835949 -1.1122151 -1.0026565 -0.70020685 -389.24764 0 1303500 -389.24764 -389.24764 -0.5065693 -0.63358294 -0.57858709 -0.30753787 -389.24764 0 1303600 -389.24764 -389.24764 -0.0023352683 -0.00031666492 -0.0029613539 -0.003727786 -389.24764 0 1303700 -389.24764 -389.24764 -3.6516095e-06 1.2612681e-05 -3.6217711e-05 1.2650201e-05 -389.24764 0 1303800 -389.24764 -389.24764 -1.7001123e-07 -5.2818264e-07 1.4761678e-06 -1.4580189e-06 -389.24764 0 1303874 -389.24764 -389.24764 -2.6186861e-09 -2.1760353e-09 -1.8666262e-09 -3.8133969e-09 -389.24764 0 Loop time of 0.701549 on 1 procs for 707 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 = -389.245686288 -389.247638271 -389.247638271 Force two-norm initial, final = 0.403472 6.81943e-12 Force max component initial, final = 0.345508 4.59064e-12 Final line search alpha, max atom move = 1 4.59064e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57741 | 0.57741 | 0.57741 | 0.0 | 82.30 Neigh | 0.022647 | 0.022647 | 0.022647 | 0.0 | 3.23 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 2.51 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.08309 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303874 -389.17386 -389.17386 70.921347 -64.732125 -44.972932 322.4691 -389.17386 0 1303900 -389.17631 -389.17631 -5.8271193 -6.2900589 -8.0028867 -3.1884125 -389.17631 0 1304000 -389.1764 -389.1764 0.41495451 0.54384974 0.10531373 0.59570005 -389.1764 0 1304100 -389.1764 -389.1764 0.013163703 -0.0052302151 0.03620586 0.0085154641 -389.1764 0 1304200 -389.1764 -389.1764 -0.0010947245 -1.6888697e-05 -0.0024966821 -0.00077060276 -389.1764 0 1304300 -389.1764 -389.1764 -3.0549088e-06 -6.4133821e-06 -7.4100669e-08 -2.6772437e-06 -389.1764 0 1304400 -389.1764 -389.1764 2.1541706e-08 2.5575825e-08 1.7106038e-08 2.1943255e-08 -389.1764 0 1304500 -389.1764 -389.1764 3.7012261e-09 4.4565941e-09 6.2403433e-09 4.0674076e-10 -389.1764 0 1304506 -389.1764 -389.1764 1.1764826e-09 1.3699627e-09 6.3235535e-10 1.5271299e-09 -389.1764 0 Loop time of 0.622606 on 1 procs for 632 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 = -389.17386056 -389.17639561 -389.17639561 Force two-norm initial, final = 0.442508 4.81997e-12 Force max component initial, final = 0.388319 1.83858e-12 Final line search alpha, max atom move = 1 1.83858e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50148 | 0.50148 | 0.50148 | 0.0 | 80.55 Neigh | 0.056144 | 0.056144 | 0.056144 | 0.0 | 9.02 Comm | 0.016142 | 0.016142 | 0.016142 | 0.0 | 2.59 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.04808 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304506 -389.09946 -389.09946 98.659787 -4.4203412 -58.764118 359.16382 -389.09946 0 1304600 -389.10235 -389.10235 1.8024275 1.8251436 1.8014275 1.7807114 -389.10235 0 1304700 -389.10236 -389.10236 -0.88071702 -0.74445699 -0.65380065 -1.2438934 -389.10236 0 1304800 -389.10236 -389.10236 -0.0020481799 -0.004290175 -0.0058204615 0.0039660967 -389.10236 0 1304900 -389.10236 -389.10236 -0.00014416582 -0.00019405847 -0.00021547692 -2.2962058e-05 -389.10236 0 1305000 -389.10236 -389.10236 -4.3714008e-08 1.6857333e-08 -3.0036394e-07 1.5236459e-07 -389.10236 0 1305026 -389.10236 -389.10236 -2.2464545e-10 -1.006966e-09 8.745562e-10 -5.4152652e-10 -389.10236 0 Loop time of 0.411161 on 1 procs for 520 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099460235 -389.102360579 -389.102360579 Force two-norm initial, final = 0.481162 1.00427e-11 Force max component initial, final = 0.432551 2.72901e-12 Final line search alpha, max atom move = 1 2.72901e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33039 | 0.33039 | 0.33039 | 0.0 | 80.36 Neigh | 0.028453 | 0.028453 | 0.028453 | 0.0 | 6.92 Comm | 0.013735 | 0.013735 | 0.013735 | 0.0 | 3.34 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.12 Other | | 0.038 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1305026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305026 -389.02967 -389.02967 153.29773 106.65489 -70.225341 423.46365 -389.02967 0 1305100 -389.03279 -389.03279 14.131363 26.586371 40.574117 -24.766398 -389.03279 0 1305200 -389.03284 -389.03284 3.1686354 6.12781 5.6326129 -2.2545169 -389.03284 0 1305300 -389.03285 -389.03285 -0.43237368 -0.91375962 -1.263084 0.87972259 -389.03285 0 1305400 -389.03285 -389.03285 -0.42029526 -0.0041323616 -2.1299092 0.87315576 -389.03285 0 1305500 -389.03285 -389.03285 0.0065121022 0.0056270763 0.0064194539 0.0074897764 -389.03285 0 1305600 -389.03285 -389.03285 0.0066863094 0.011551634 -0.0049513302 0.013458624 -389.03285 0 1305700 -389.03285 -389.03285 0.00017701129 0.00015720853 0.00015883376 0.00021499158 -389.03285 0 1305800 -389.03285 -389.03285 3.1475852e-07 3.1253711e-07 3.1103353e-07 3.2070492e-07 -389.03285 0 1305900 -389.03285 -389.03285 4.1311686e-09 -2.1441479e-09 9.7541614e-09 4.7834923e-09 -389.03285 0 1305905 -389.03285 -389.03285 -3.8466093e-09 -5.9253405e-09 -6.1337215e-10 -5.0011152e-09 -389.03285 0 Loop time of 0.783433 on 1 procs for 879 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 = -389.029669261 -389.03284772 -389.03284772 Force two-norm initial, final = 0.566953 1.28024e-11 Force max component initial, final = 0.510074 7.13847e-12 Final line search alpha, max atom move = 1 7.13847e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64719 | 0.64719 | 0.64719 | 0.0 | 82.61 Neigh | 0.04388 | 0.04388 | 0.04388 | 0.0 | 5.60 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 3.04 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.11 Other | | 0.06752 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1305905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305905 -388.97012 -388.97012 170.2525 183.98328 -83.749338 410.52356 -388.97012 0 1306000 -388.9726 -388.9726 -1.2785741 0.47718273 2.3461344 -6.6590395 -388.9726 0 1306100 -388.97263 -388.97263 7.8376776 7.8531891 8.5760265 7.0838174 -388.97263 0 1306200 -388.97264 -388.97264 -0.23388737 2.0474965 -0.39885084 -2.3503078 -388.97264 0 1306300 -388.97264 -388.97264 -0.08650796 0.030662698 -0.297882 0.0076954256 -388.97264 0 1306400 -388.97264 -388.97264 0.0014788915 -0.00019436105 0.00202321 0.0026078257 -388.97264 0 1306500 -388.97264 -388.97264 1.2175499e-06 -1.1213437e-05 2.8543024e-05 -1.3676937e-05 -388.97264 0 1306600 -388.97264 -388.97264 9.8103524e-09 1.5634024e-07 -1.315803e-07 4.6711192e-09 -388.97264 0 1306700 -388.97264 -388.97264 -4.2723142e-09 -1.6194034e-08 1.1531172e-08 -8.1540807e-09 -388.97264 0 1306761 -388.97264 -388.97264 1.0181611e-09 -4.4670773e-10 1.050348e-09 2.4508431e-09 -388.97264 0 Loop time of 0.925047 on 1 procs for 856 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 = -388.970124662 -388.972638752 -388.972638752 Force two-norm initial, final = 0.573618 3.53576e-12 Force max component initial, final = 0.494624 2.9526e-12 Final line search alpha, max atom move = 1 2.9526e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75696 | 0.75696 | 0.75696 | 0.0 | 81.83 Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 6.85 Comm | 0.038987 | 0.038987 | 0.038987 | 0.0 | 4.21 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.09 Other | | 0.06482 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1306761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306761 -388.92171 -388.92171 134.2594 153.4754 -88.557005 337.85979 -388.92171 0 1306800 -388.92311 -388.92311 -11.865507 -9.5014308 -15.74304 -10.352051 -388.92311 0 1306900 -388.92319 -388.92319 -2.6406508 2.6646405 -2.7503689 -7.836224 -388.92319 0 1307000 -388.92319 -388.92319 -2.0421423 -1.7005143 -2.2334772 -2.1924353 -388.92319 0 1307100 -388.92319 -388.92319 0.16931523 0.22397682 -0.37566119 0.65963005 -388.92319 0 1307200 -388.9232 -388.9232 0.3475731 0.41649422 0.30544092 0.32078415 -388.9232 0 1307300 -388.9232 -388.9232 0.00044816502 0.00033656618 0.00047366679 0.0005342621 -388.9232 0 1307400 -388.9232 -388.9232 1.0987102e-05 8.3765845e-07 1.5979331e-05 1.6144316e-05 -388.9232 0 1307500 -388.9232 -388.9232 -1.993956e-06 -2.5382405e-06 -1.4629176e-06 -1.98071e-06 -388.9232 0 1307600 -388.9232 -388.9232 -5.8236074e-10 -1.1273103e-09 -3.9981091e-09 3.3783371e-09 -388.9232 0 1307633 -388.9232 -388.9232 -2.2417371e-09 -2.890538e-09 -2.0793734e-09 -1.7553e-09 -388.9232 0 Loop time of 1.10007 on 1 procs for 872 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 = -388.921712617 -388.923195304 -388.923195304 Force two-norm initial, final = 0.473049 5.60459e-12 Force max component initial, final = 0.407204 3.4841e-12 Final line search alpha, max atom move = 1 3.4841e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91049 | 0.91049 | 0.91049 | 0.0 | 82.77 Neigh | 0.040566 | 0.040566 | 0.040566 | 0.0 | 3.69 Comm | 0.041378 | 0.041378 | 0.041378 | 0.0 | 3.76 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.09 Other | | 0.1065 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1307633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307633 -388.88461 -388.88461 72.57003 39.938639 -72.842238 250.61369 -388.88461 0 1307700 -388.88527 -388.88527 -14.155862 -10.898731 -13.525402 -18.043452 -388.88527 0 1307800 -388.88528 -388.88528 -1.2795688 -1.2990037 -1.2023065 -1.3373961 -388.88528 0 1307900 -388.88528 -388.88528 -0.020576085 -0.020947239 -0.020295714 -0.020485301 -388.88528 0 1308000 -388.88528 -388.88528 0.0016192327 -0.015823351 -0.0023216249 0.023002674 -388.88528 0 1308100 -388.88528 -388.88528 1.2396429e-08 9.6524811e-09 4.641731e-09 2.2895076e-08 -388.88528 0 1308195 -388.88528 -388.88528 -8.1786367e-09 -1.0698649e-08 -2.9908891e-08 1.607163e-08 -388.88528 0 Loop time of 0.565047 on 1 procs for 562 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 = -388.884614039 -388.885275448 -388.885275448 Force two-norm initial, final = 0.324691 4.48693e-11 Force max component initial, final = 0.302131 3.60704e-11 Final line search alpha, max atom move = 1 3.60704e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48024 | 0.48024 | 0.48024 | 0.0 | 84.99 Neigh | 0.017461 | 0.017461 | 0.017461 | 0.0 | 3.09 Comm | 0.016108 | 0.016108 | 0.016108 | 0.0 | 2.85 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.05051 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308195 -388.86073 -388.86073 38.980999 -46.990465 -46.865364 210.79883 -388.86073 0 1308200 -388.86087 -388.86087 98.756395 47.818502 54.549665 193.90102 -388.86087 0 1308300 -388.86106 -388.86106 0.099289652 0.17699589 0.31610982 -0.19523676 -388.86106 0 1308400 -388.86106 -388.86106 -0.0059250015 -0.070620793 -0.032615727 0.085461515 -388.86106 0 1308500 -388.86106 -388.86106 -0.059484188 -0.12871424 -0.091122708 0.041384384 -388.86106 0 1308600 -388.86106 -388.86106 0.0070531574 -0.011772262 0.013758798 0.019172935 -388.86106 0 1308700 -388.86106 -388.86106 -0.00086246753 -0.00097680108 -0.001140345 -0.00047025649 -388.86106 0 1308800 -388.86106 -388.86106 -3.2737128e-06 -3.865135e-06 -2.4277387e-06 -3.5282647e-06 -388.86106 0 1308900 -388.86106 -388.86106 -3.1521975e-08 -6.0109822e-08 1.4479985e-08 -4.8936089e-08 -388.86106 0 1308962 -388.86106 -388.86106 4.6813206e-09 5.5030976e-09 1.0311021e-09 7.5097622e-09 -388.86106 0 Loop time of 0.815054 on 1 procs for 767 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 = -388.86072879 -388.861060193 -388.861060193 Force two-norm initial, final = 0.268329 2.35712e-11 Force max component initial, final = 0.254174 9.0532e-12 Final line search alpha, max atom move = 1 9.0532e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66046 | 0.66046 | 0.66046 | 0.0 | 81.03 Neigh | 0.037144 | 0.037144 | 0.037144 | 0.0 | 4.56 Comm | 0.039857 | 0.039857 | 0.039857 | 0.0 | 4.89 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.07666 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1308962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308962 -388.85243 -388.85243 85.288148 17.623275 -5.7298775 243.97105 -388.85243 0 1309000 -388.85277 -388.85277 -5.0931943 -5.3090241 -6.5859458 -3.384613 -388.85277 0 1309100 -388.8528 -388.8528 0.72100553 0.67018497 0.55855409 0.93427753 -388.8528 0 1309200 -388.8528 -388.8528 0.11744989 0.08316783 0.035119583 0.23406227 -388.8528 0 1309300 -388.8528 -388.8528 -0.021126138 -0.10686056 0.01514606 0.028336086 -388.8528 0 1309400 -388.8528 -388.8528 0.05373293 0.071362168 0.040720642 0.049115981 -388.8528 0 1309500 -388.8528 -388.8528 6.7031539e-05 0.00042598868 0.00024999221 -0.00047488627 -388.8528 0 1309600 -388.8528 -388.8528 -1.9164789e-07 -6.7452045e-07 7.1374002e-07 -6.1416324e-07 -388.8528 0 1309700 -388.8528 -388.8528 3.7168564e-09 4.4345253e-09 4.9624095e-09 1.7536344e-09 -388.8528 0 1309800 -388.8528 -388.8528 1.0354925e-09 2.0747539e-09 1.6728531e-09 -6.4112937e-10 -388.8528 0 1309854 -388.8528 -388.8528 1.4667262e-10 7.398031e-11 3.7206475e-10 -6.0271889e-12 -388.8528 0 Loop time of 0.742888 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.852430501 -388.852800453 -388.852800453 Force two-norm initial, final = 0.296504 1.07136e-12 Force max component initial, final = 0.294204 4.48794e-13 Final line search alpha, max atom move = 1 4.48794e-13 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62064 | 0.62064 | 0.62064 | 0.0 | 83.54 Neigh | 0.016867 | 0.016867 | 0.016867 | 0.0 | 2.27 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 3.34 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.13 Other | | 0.07942 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 1309854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309854 -388.86033 -388.86033 165.64801 157.91425 42.070766 296.95902 -388.86033 0 1309900 -388.86084 -388.86084 2.0339486 4.4845089 -1.1882863 2.8056232 -388.86084 0 1310000 -388.8609 -388.8609 1.2401089 1.1227983 0.82198588 1.7755425 -388.8609 0 1310100 -388.8609 -388.8609 0.08866271 0.093316335 0.09331913 0.079352664 -388.8609 0 1310200 -388.8609 -388.8609 0.022204492 0.059611486 0.066516568 -0.059514577 -388.8609 0 1310300 -388.8609 -388.8609 0.0066692627 0.010409173 0.0037448845 0.0058537305 -388.8609 0 1310400 -388.8609 -388.8609 2.3401737e-07 1.9186535e-07 3.4520344e-07 1.6498331e-07 -388.8609 0 1310500 -388.8609 -388.8609 -1.2182784e-08 -2.9379737e-08 -3.8711286e-08 3.154267e-08 -388.8609 0 1310531 -388.8609 -388.8609 2.8520432e-09 -1.0605816e-09 5.3819625e-09 4.2347487e-09 -388.8609 0 Loop time of 0.683161 on 1 procs for 677 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 = -388.86033101 -388.860897686 -388.860897686 Force two-norm initial, final = 0.410487 1.47791e-11 Force max component initial, final = 0.358161 6.49384e-12 Final line search alpha, max atom move = 1 6.49384e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57777 | 0.57777 | 0.57777 | 0.0 | 84.57 Neigh | 0.015895 | 0.015895 | 0.015895 | 0.0 | 2.33 Comm | 0.019147 | 0.019147 | 0.019147 | 0.0 | 2.80 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.10 Other | | 0.06952 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 1310531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310531 -388.88377 -388.88377 134.06782 120.46178 70.792173 210.9495 -388.88377 0 1310600 -388.88399 -388.88399 7.9847677 4.7360567 16.075882 3.1423648 -388.88399 0 1310700 -388.88401 -388.88401 1.1574986 0.71770836 1.5473014 1.2074861 -388.88401 0 1310800 -388.88401 -388.88401 0.39520601 0.60166188 -0.0023809422 0.58633709 -388.88401 0 1310900 -388.88401 -388.88401 -0.0041923586 -0.010812067 -0.023004299 0.02123929 -388.88401 0 1311000 -388.88401 -388.88401 0.00016457914 0.0017666056 -0.0048650544 0.0035921862 -388.88401 0 1311100 -388.88401 -388.88401 1.164887e-06 3.5334482e-05 -1.3593345e-05 -1.8246476e-05 -388.88401 0 1311168 -388.88401 -388.88401 1.2403535e-07 -1.1863026e-06 2.4823659e-06 -9.2395732e-07 -388.88401 0 Loop time of 0.662347 on 1 procs for 637 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 = -388.883770396 -388.884007913 -388.884007913 Force two-norm initial, final = 0.306275 3.55219e-09 Force max component initial, final = 0.254497 2.99557e-09 Final line search alpha, max atom move = 1 2.99557e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53921 | 0.53921 | 0.53921 | 0.0 | 81.41 Neigh | 0.041983 | 0.041983 | 0.041983 | 0.0 | 6.34 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 2.91 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.0611 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 1311168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311168 -388.91746 -388.91746 36.309136 -39.192933 87.978971 60.141371 -388.91746 0 1311200 -388.91763 -388.91763 0.24999404 0.089603866 0.23538881 0.42498944 -388.91763 0 1311300 -388.91763 -388.91763 0.0030011238 0.0080931823 0.00076487748 0.00014531151 -388.91763 0 1311400 -388.91763 -388.91763 9.6776564e-05 9.4210253e-05 6.7164988e-05 0.00012895445 -388.91763 0 1311500 -388.91763 -388.91763 -7.6918227e-06 -1.7372805e-05 -3.2581106e-06 -2.4445526e-06 -388.91763 0 1311556 -388.91763 -388.91763 -2.1159042e-08 -5.2366146e-08 1.4166946e-08 -2.5277927e-08 -388.91763 0 Loop time of 0.401226 on 1 procs for 388 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 = -388.917464899 -388.917626216 -388.917626216 Force two-norm initial, final = 0.145404 5.49919e-10 Force max component initial, final = 0.106163 1.2882e-10 Final line search alpha, max atom move = 1 1.2882e-10 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33563 | 0.33563 | 0.33563 | 0.0 | 83.65 Neigh | 0.0034337 | 0.0034337 | 0.0034337 | 0.0 | 0.86 Comm | 0.0271 | 0.0271 | 0.0271 | 0.0 | 6.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.11 Other | | 0.03454 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1311556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311556 -388.95812 -388.95812 -57.247469 -166.24404 99.438368 -104.93673 -388.95812 0 1311600 -388.95882 -388.95882 -8.3630353 -10.189315 -6.4703648 -8.429426 -388.95882 0 1311700 -388.95884 -388.95884 0.1992991 0.15463779 0.23408631 0.20917319 -388.95884 0 1311800 -388.95884 -388.95884 -0.0041265343 -0.015498692 -0.022072912 0.025192002 -388.95884 0 1311900 -388.95884 -388.95884 -0.011615973 -0.020227138 0.016616028 -0.031236809 -388.95884 0 1312000 -388.95884 -388.95884 9.3534013e-06 -3.4635181e-05 5.9335696e-05 3.3596892e-06 -388.95884 0 1312100 -388.95884 -388.95884 -9.5607057e-10 -1.8792382e-09 -3.1818353e-09 2.1928617e-09 -388.95884 0 1312200 -388.95884 -388.95884 -1.5891995e-09 -1.0749217e-10 6.0211158e-10 -5.2622179e-09 -388.95884 0 1312218 -388.95884 -388.95884 3.9172258e-09 4.5493239e-09 1.9506607e-09 5.2516929e-09 -388.95884 0 Loop time of 0.579381 on 1 procs for 662 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 = -388.958120284 -388.95883682 -388.95883682 Force two-norm initial, final = 0.280039 9.37725e-12 Force max component initial, final = 0.20061 6.33719e-12 Final line search alpha, max atom move = 1 6.33719e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47797 | 0.47797 | 0.47797 | 0.0 | 82.50 Neigh | 0.024922 | 0.024922 | 0.024922 | 0.0 | 4.30 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 3.17 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.12 Other | | 0.05729 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1312218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312218 -389.00578 -389.00578 -121.09685 -206.24425 95.468975 -252.51528 -389.00578 0 1312300 -389.00753 -389.00753 15.556941 20.096611 15.011259 11.562953 -389.00753 0 1312400 -389.00755 -389.00755 -0.91602258 0.66189497 0.16258394 -3.5725467 -389.00755 0 1312500 -389.00755 -389.00755 -0.35284046 -1.6451231 1.9373954 -1.3507937 -389.00755 0 1312600 -389.00756 -389.00756 -0.21976525 -0.37271273 -0.39106209 0.10447906 -389.00756 0 1312700 -389.00756 -389.00756 0.003106154 -0.000473586 0.013623756 -0.0038317076 -389.00756 0 1312800 -389.00756 -389.00756 2.1558294e-06 -8.4007468e-05 -3.5631342e-05 0.0001261063 -389.00756 0 1312900 -389.00756 -389.00756 -1.5512337e-07 2.4052608e-07 -4.433315e-07 -2.625647e-07 -389.00756 0 1313000 -389.00756 -389.00756 2.689347e-07 2.5864134e-07 3.7636678e-07 1.7179597e-07 -389.00756 0 1313078 -389.00756 -389.00756 8.8505084e-09 7.5747335e-09 7.2849042e-09 1.1691888e-08 -389.00756 0 Loop time of 1.00294 on 1 procs for 860 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005782902 -389.007555643 -389.007555643 Force two-norm initial, final = 0.429218 2.07753e-11 Force max component initial, final = 0.304673 1.41074e-11 Final line search alpha, max atom move = 1 1.41074e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81663 | 0.81663 | 0.81663 | 0.0 | 81.42 Neigh | 0.057047 | 0.057047 | 0.057047 | 0.0 | 5.69 Comm | 0.051145 | 0.051145 | 0.051145 | 0.0 | 5.10 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.09 Other | | 0.07701 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1313078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313078 -389.06183 -389.06183 -134.26358 -159.1804 87.707951 -331.3183 -389.06183 0 1313100 -389.06423 -389.06423 -21.847357 -8.741399 -36.069295 -20.731376 -389.06423 0 1313200 -389.06442 -389.06442 -0.13934128 0.11100496 -0.36960829 -0.15942049 -389.06442 0 1313300 -389.06442 -389.06442 0.024845794 0.1334448 -0.086746223 0.027838806 -389.06442 0 1313400 -389.06442 -389.06442 0.0038310451 -0.017695496 0.081784968 -0.052596337 -389.06442 0 1313500 -389.06442 -389.06442 -8.7918453e-05 -8.1172745e-05 -9.4850034e-05 -8.773258e-05 -389.06442 0 1313600 -389.06442 -389.06442 -9.3256517e-10 -1.0881848e-07 8.554176e-08 2.0479029e-08 -389.06442 0 1313700 -389.06442 -389.06442 1.8661993e-08 1.7485518e-08 1.7587282e-08 2.0913178e-08 -389.06442 0 1313800 -389.06442 -389.06442 -4.2037739e-08 -3.1994391e-08 -2.9229191e-08 -6.4889633e-08 -389.06442 0 1313900 -389.06442 -389.06442 5.9815227e-09 4.622109e-09 8.8825916e-09 4.4398677e-09 -389.06442 0 1313935 -389.06442 -389.06442 -1.7786757e-09 1.2077309e-09 -3.5072838e-09 -3.0364743e-09 -389.06442 0 Loop time of 0.734133 on 1 procs for 857 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 = -389.061832993 -389.064424233 -389.064424233 Force two-norm initial, final = 0.480685 7.99162e-12 Force max component initial, final = 0.399652 4.2282e-12 Final line search alpha, max atom move = 1 4.2282e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61074 | 0.61074 | 0.61074 | 0.0 | 83.19 Neigh | 0.023724 | 0.023724 | 0.023724 | 0.0 | 3.23 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 3.35 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.13 Other | | 0.0739 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1313935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313935 -389.12541 -389.12541 -134.95933 -97.643025 72.29879 -379.53377 -389.12541 0 1314000 -389.12839 -389.12839 0.0088404142 0.71275368 -0.71676431 0.030531878 -389.12839 0 1314100 -389.12845 -389.12845 -0.8766094 -1.2547746 -0.80443013 -0.57062347 -389.12845 0 1314200 -389.12845 -389.12845 -0.94970275 -1.1249768 -0.89584361 -0.82828781 -389.12845 0 1314300 -389.12845 -389.12845 0.01534324 -0.023661476 -0.0047052935 0.074396489 -389.12845 0 1314400 -389.12845 -389.12845 0.0056776903 0.0064404313 0.0055416485 0.005050991 -389.12845 0 1314500 -389.12845 -389.12845 1.1151239e-05 -5.2376494e-05 1.1906531e-05 7.392368e-05 -389.12845 0 1314600 -389.12845 -389.12845 4.8376818e-06 1.590673e-05 4.5850374e-06 -5.9787221e-06 -389.12845 0 1314700 -389.12845 -389.12845 -2.5546277e-08 1.0425624e-06 -7.5755359e-07 -3.6164769e-07 -389.12845 0 1314735 -389.12845 -389.12845 -8.0140695e-09 -2.6890637e-09 -8.2193356e-09 -1.3133809e-08 -389.12845 0 Loop time of 1.02633 on 1 procs for 800 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 = -389.125411078 -389.128449837 -389.128449837 Force two-norm initial, final = 0.508788 3.63193e-11 Force max component initial, final = 0.457688 1.58414e-11 Final line search alpha, max atom move = 1 1.58414e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82113 | 0.82113 | 0.82113 | 0.0 | 80.01 Neigh | 0.018996 | 0.018996 | 0.018996 | 0.0 | 1.85 Comm | 0.061894 | 0.061894 | 0.061894 | 0.0 | 6.03 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.09 Other | | 0.1232 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1314735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314735 -389.19202 -389.19202 -127.44712 -34.833189 49.762334 -397.2705 -389.19202 0 1314800 -389.19484 -389.19484 15.349101 21.562595 3.0250582 21.459649 -389.19484 0 1314900 -389.19488 -389.19488 -0.45029335 -0.71472028 -0.30572085 -0.33043891 -389.19488 0 1315000 -389.19488 -389.19488 -0.030341476 -0.035839572 -0.024136669 -0.031048186 -389.19488 0 1315100 -389.19488 -389.19488 0.017816261 -0.0081134758 0.12355477 -0.061992514 -389.19488 0 1315200 -389.19488 -389.19488 -0.00044623341 -0.00098259308 -0.00044151277 8.5405619e-05 -389.19488 0 1315300 -389.19488 -389.19488 -9.1353535e-09 -1.3452242e-07 3.9278784e-07 -2.8567148e-07 -389.19488 0 1315400 -389.19488 -389.19488 -4.6831596e-09 9.1627486e-09 -1.2019752e-08 -1.1192475e-08 -389.19488 0 1315500 -389.19488 -389.19488 -2.9862175e-09 -3.3993458e-09 -3.0181997e-09 -2.5411071e-09 -389.19488 0 1315586 -389.19488 -389.19488 2.8969008e-09 2.633814e-09 2.6449065e-09 3.4119818e-09 -389.19488 0 Loop time of 0.855833 on 1 procs for 851 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 = -389.192016121 -389.194879627 -389.194879627 Force two-norm initial, final = 0.510263 6.17516e-12 Force max component initial, final = 0.478958 4.11461e-12 Final line search alpha, max atom move = 1 4.11461e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72601 | 0.72601 | 0.72601 | 0.0 | 84.83 Neigh | 0.022017 | 0.022017 | 0.022017 | 0.0 | 2.57 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.54 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.08509 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1315586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315586 -389.25511 -389.25511 -118.00487 27.189379 30.532548 -411.73653 -389.25511 0 1315600 -389.25718 -389.25718 -32.755622 -96.004697 -40.756407 38.494238 -389.25718 0 1315700 -389.25754 -389.25754 -1.4188088 -12.810849 0.67411966 7.8803027 -389.25754 0 1315800 -389.25758 -389.25758 -8.5802772 -11.953057 -11.388004 -2.399771 -389.25758 0 1315900 -389.25759 -389.25759 -3.6218373 -2.7164334 -2.908553 -5.2405254 -389.25759 0 1316000 -389.25759 -389.25759 -0.20748963 -0.27613781 -0.18724548 -0.15908559 -389.25759 0 1316100 -389.25759 -389.25759 -0.10236943 -0.014797028 -0.33152243 0.039211171 -389.25759 0 1316200 -389.25759 -389.25759 -0.032221794 0.027826831 -0.17872575 0.054233532 -389.25759 0 1316300 -389.25759 -389.25759 -0.0013799813 -0.021976843 0.019798962 -0.0019620624 -389.25759 0 1316323 -389.25759 -389.25759 -0.0031022499 -0.004543144 -0.0019576603 -0.0028059454 -389.25759 0 Loop time of 0.937188 on 1 procs for 737 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 = -389.255110453 -389.257591221 -389.257591221 Force two-norm initial, final = 0.518614 7.96077e-06 Force max component initial, final = 0.496289 5.4741e-06 Final line search alpha, max atom move = 1 5.4741e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66492 | 0.66492 | 0.66492 | 0.0 | 70.95 Neigh | 0.14903 | 0.14903 | 0.14903 | 0.0 | 15.90 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 3.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.08 Other | | 0.0931 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 350 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316323 -389.30793 -389.30793 -81.416507 92.071643 31.315702 -367.63686 -389.30793 0 1316400 -389.30945 -389.30945 8.103925 14.223504 18.196125 -8.1078538 -389.30945 0 1316500 -389.30951 -389.30951 -0.25939876 -0.23341759 0.74171151 -1.2864902 -389.30951 0 1316600 -389.30951 -389.30951 -0.14901875 -0.040454214 -0.34876454 -0.057837492 -389.30951 0 1316700 -389.30951 -389.30951 -0.00040868401 -0.0038408832 0.0060254287 -0.0034105976 -389.30951 0 1316800 -389.30951 -389.30951 2.7731528e-06 1.2976348e-05 8.0106515e-06 -1.2667541e-05 -389.30951 0 1316900 -389.30951 -389.30951 2.356299e-09 -5.7469328e-08 1.5230159e-07 -8.7763368e-08 -389.30951 0 1317000 -389.30951 -389.30951 2.1930254e-08 5.2453264e-08 1.6516916e-08 -3.1794183e-09 -389.30951 0 1317084 -389.30951 -389.30951 -5.5199776e-09 3.7541367e-09 2.2977495e-09 -2.2611819e-08 -389.30951 0 Loop time of 1.33355 on 1 procs for 761 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 = -389.30792962 -389.309507448 -389.309507448 Force two-norm initial, final = 0.469895 2.9905e-11 Force max component initial, final = 0.443047 2.72602e-11 Final line search alpha, max atom move = 1 2.72602e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95982 | 0.95982 | 0.95982 | 0.0 | 71.98 Neigh | 0.14168 | 0.14168 | 0.14168 | 0.0 | 10.62 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 8.30 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.06 Other | | 0.1204 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1317084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317084 -389.34372 -389.34372 -69.270077 87.534995 9.3639702 -304.7092 -389.34372 0 1317100 -389.34438 -389.34438 -11.625098 -10.370193 -13.152011 -11.35309 -389.34438 0 1317200 -389.34457 -389.34457 0.79759577 3.870909 3.3301805 -4.8083022 -389.34457 0 1317300 -389.34457 -389.34457 0.8045574 0.82957154 0.64682399 0.93727668 -389.34457 0 1317400 -389.34457 -389.34457 -0.433226 -0.51173271 -0.1564013 -0.63154399 -389.34457 0 1317500 -389.34457 -389.34457 -0.013217807 -0.24261617 0.11291266 0.090050092 -389.34457 0 1317600 -389.34457 -389.34457 -0.00056490732 7.6317929e-05 0.0017508441 -0.003521884 -389.34457 0 1317636 -389.34457 -389.34457 4.5390182e-05 3.9665969e-05 9.2727626e-05 3.776952e-06 -389.34457 0 Loop time of 0.548882 on 1 procs for 552 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 = -389.343723097 -389.344567925 -389.344567925 Force two-norm initial, final = 0.387495 2.01638e-07 Force max component initial, final = 0.367163 1.11712e-07 Final line search alpha, max atom move = 1 1.11712e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4592 | 0.4592 | 0.4592 | 0.0 | 83.66 Neigh | 0.024646 | 0.024646 | 0.024646 | 0.0 | 4.49 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 3.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.11 Other | | 0.04778 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1317636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317636 -389.36001 -389.36001 -74.37926 31.318461 -20.192721 -234.26352 -389.36001 0 1317700 -389.36034 -389.36034 -2.2943302 -3.1022486 -0.4741077 -3.3066344 -389.36034 0 1317800 -389.36035 -389.36035 -0.017067634 0.045727983 -0.21734562 0.12041474 -389.36035 0 1317900 -389.36035 -389.36035 -0.11873998 -0.066012288 -0.074320192 -0.21588747 -389.36035 0 1318000 -389.36035 -389.36035 -0.0093032379 0.048724942 -0.031303394 -0.045331262 -389.36035 0 1318100 -389.36035 -389.36035 -0.00028238214 -0.00016091032 -0.0016085609 0.0009223248 -389.36035 0 1318105 -389.36035 -389.36035 0.00071722657 0.00075383847 0.0017533527 -0.0003555115 -389.36035 0 Loop time of 0.392972 on 1 procs for 469 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 = -389.360006934 -389.360353095 -389.360353095 Force two-norm initial, final = 0.287441 4.4255e-06 Force max component initial, final = 0.282247 2.11216e-06 Final line search alpha, max atom move = 1 2.11216e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3266 | 0.3266 | 0.3266 | 0.0 | 83.11 Neigh | 0.015436 | 0.015436 | 0.015436 | 0.0 | 3.93 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 3.16 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.11 Other | | 0.03797 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1318105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318105 -389.35575 -389.35575 -73.46433 -20.877447 -47.54264 -151.9729 -389.35575 0 1318200 -389.35587 -389.35587 0.62465832 5.6921022 0.23337695 -4.0515042 -389.35587 0 1318300 -389.35588 -389.35588 1.1380903 -0.29981899 -0.66704304 4.3811329 -389.35588 0 1318400 -389.35588 -389.35588 -0.79930581 -0.77939267 -0.64409238 -0.97443237 -389.35588 0 1318500 -389.35588 -389.35588 0.0081769314 0.29052201 -0.27326946 0.007278253 -389.35588 0 1318600 -389.35588 -389.35588 9.6179864e-05 -0.00019549622 -7.7777699e-05 0.00056181351 -389.35588 0 1318624 -389.35588 -389.35588 5.3775078e-05 0.00038251826 -0.0002616527 4.0459672e-05 -389.35588 0 Loop time of 0.47289 on 1 procs for 519 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 = -389.355752061 -389.35587673 -389.35587673 Force two-norm initial, final = 0.195262 1.91681e-06 Force max component initial, final = 0.183081 4.60749e-07 Final line search alpha, max atom move = 1 4.60749e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36291 | 0.36291 | 0.36291 | 0.0 | 76.74 Neigh | 0.055069 | 0.055069 | 0.055069 | 0.0 | 11.65 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 2.97 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.04029 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1318624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318624 -389.32932 -389.32932 -45.995031 -66.431403 -68.537341 -3.0163483 -389.32932 0 1318700 -389.32963 -389.32963 -0.086481532 -0.060071976 0.049060351 -0.24843297 -389.32963 0 1318800 -389.32963 -389.32963 -0.038026743 -0.062235308 0.032115129 -0.083960051 -389.32963 0 1318894 -389.32963 -389.32963 -0.024098403 -0.040174125 -0.0096591346 -0.022461951 -389.32963 0 Loop time of 0.211564 on 1 procs for 270 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329316805 -389.329628104 -389.329628104 Force two-norm initial, final = 0.136142 6.76949e-05 Force max component initial, final = 0.0825588 4.83932e-05 Final line search alpha, max atom move = 1 4.83932e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17755 | 0.17755 | 0.17755 | 0.0 | 83.92 Neigh | 0.0049996 | 0.0049996 | 0.0049996 | 0.0 | 2.36 Comm | 0.0069606 | 0.0069606 | 0.0069606 | 0.0 | 3.29 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.11 Other | | 0.02178 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1318894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318894 -389.28102 -389.28102 -18.453699 -112.27206 -80.93454 137.8455 -389.28102 0 1318900 -389.28185 -389.28185 18.241294 13.76703 31.902947 9.0539058 -389.28185 0 1319000 -389.28197 -389.28197 -0.36698854 -0.74448004 -0.70055141 0.34406582 -389.28197 0 1319100 -389.28198 -389.28198 -0.17193262 0.55922769 0.045748784 -1.1207743 -389.28198 0 1319200 -389.28198 -389.28198 0.28329102 0.027806519 0.31958171 0.50248482 -389.28198 0 1319300 -389.28198 -389.28198 0.0085079258 0.0049952203 0.017122871 0.0034056859 -389.28198 0 1319400 -389.28198 -389.28198 1.0131898e-05 -0.00012637269 7.881852e-05 7.7949862e-05 -389.28198 0 1319500 -389.28198 -389.28198 -1.239248e-06 2.8846957e-08 -2.0796397e-06 -1.6669512e-06 -389.28198 0 1319577 -389.28198 -389.28198 1.4077481e-08 -7.979412e-08 3.4612225e-08 8.7414337e-08 -389.28198 0 Loop time of 1.08333 on 1 procs for 683 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 = -389.281023201 -389.281976062 -389.281976062 Force two-norm initial, final = 0.264204 1.59146e-10 Force max component initial, final = 0.166037 1.05269e-10 Final line search alpha, max atom move = 1 1.05269e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94319 | 0.94319 | 0.94319 | 0.0 | 87.06 Neigh | 0.0090261 | 0.0090261 | 0.0090261 | 0.0 | 0.83 Comm | 0.033044 | 0.033044 | 0.033044 | 0.0 | 3.05 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.07 Other | | 0.09715 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1319577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319577 -389.21478 -389.21478 10.058563 -122.43456 -85.57564 238.18588 -389.21478 0 1319600 -389.21651 -389.21651 2.3766415 1.0770897 3.7201273 2.3327075 -389.21651 0 1319700 -389.21656 -389.21656 -0.06586276 -0.89386505 0.83861273 -0.14233596 -389.21656 0 1319800 -389.21656 -389.21656 0.00078135141 0.0028020817 -0.0022445085 0.0017864811 -389.21656 0 1319900 -389.21656 -389.21656 0.00017167323 4.753914e-05 -0.00028453939 0.00075201994 -389.21656 0 1320000 -389.21656 -389.21656 4.3431133e-07 3.879978e-06 3.8709084e-06 -6.4479523e-06 -389.21656 0 1320100 -389.21656 -389.21656 2.710952e-09 2.1554766e-09 7.572877e-09 -1.5954977e-09 -389.21656 0 1320187 -389.21656 -389.21656 7.9922432e-09 -1.468506e-09 1.3663166e-08 1.178207e-08 -389.21656 0 Loop time of 0.654337 on 1 procs for 610 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214776593 -389.21655571 -389.21655571 Force two-norm initial, final = 0.375308 2.22858e-11 Force max component initial, final = 0.286891 1.64584e-11 Final line search alpha, max atom move = 1 1.64584e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53886 | 0.53886 | 0.53886 | 0.0 | 82.35 Neigh | 0.055106 | 0.055106 | 0.055106 | 0.0 | 8.42 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 2.30 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.08 Other | | 0.04468 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1320187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320187 -389.13654 -389.13654 32.04414 -121.89968 -77.490243 295.52234 -389.13654 0 1320200 -389.13893 -389.13893 12.06776 -24.257639 9.3763292 51.084591 -389.13893 0 1320300 -389.13907 -389.13907 -1.5040073 -0.62453012 1.3367388 -5.2242306 -389.13907 0 1320400 -389.13907 -389.13907 -2.0993074 -2.5436923 -2.3399072 -1.4143226 -389.13907 0 1320500 -389.13907 -389.13907 -0.17341171 -0.040482648 0.0097565391 -0.48950901 -389.13907 0 1320600 -389.13907 -389.13907 0.0011452768 0.038584434 -0.00063387273 -0.034514731 -389.13907 0 1320700 -389.13907 -389.13907 -0.00029366745 -0.00026594878 -0.00056538874 -4.9664814e-05 -389.13907 0 1320800 -389.13907 -389.13907 4.1775913e-06 4.5975526e-06 -1.1184456e-07 8.0470657e-06 -389.13907 0 1320900 -389.13907 -389.13907 2.2744444e-11 3.0291838e-07 1.4315024e-07 -4.4600039e-07 -389.13907 0 1321000 -389.13907 -389.13907 2.76144e-09 -5.639113e-10 3.4511848e-09 5.3970463e-09 -389.13907 0 1321034 -389.13907 -389.13907 -3.4283e-10 1.0907425e-11 -1.2999551e-10 -9.0940191e-10 -389.13907 0 Loop time of 0.683642 on 1 procs for 847 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 = -389.136538817 -389.139072287 -389.139072287 Force two-norm initial, final = 0.440258 1.67021e-12 Force max component initial, final = 0.355957 1.09509e-12 Final line search alpha, max atom move = 1 1.09509e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58404 | 0.58404 | 0.58404 | 0.0 | 85.43 Neigh | 0.013624 | 0.013624 | 0.013624 | 0.0 | 1.99 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 3.04 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.12 Other | | 0.06416 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1321034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321034 -389.05449 -389.05449 94.500797 -49.364666 -47.817636 380.68469 -389.05449 0 1321100 -389.05797 -389.05797 -3.1898714 -33.651982 3.6041391 20.478228 -389.05797 0 1321200 -389.058 -389.058 0.6820477 0.83417269 0.68905057 0.52291983 -389.058 0 1321300 -389.058 -389.058 0.066851201 0.07350828 0.057050748 0.069994575 -389.058 0 1321400 -389.058 -389.058 0.00091226113 0.00066568434 0.0019747156 9.638339e-05 -389.058 0 1321500 -389.058 -389.058 6.8615433e-06 2.9098155e-06 -2.5158375e-07 1.7926398e-05 -389.058 0 1321592 -389.058 -389.058 -7.9557022e-08 -7.6925134e-08 -8.7784663e-08 -7.3961268e-08 -389.058 0 Loop time of 0.561647 on 1 procs for 558 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 = -389.054489173 -389.058000523 -389.058000523 Force two-norm initial, final = 0.514592 1.69823e-10 Force max component initial, final = 0.458563 1.05771e-10 Final line search alpha, max atom move = 1 1.05771e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44668 | 0.44668 | 0.44668 | 0.0 | 79.53 Neigh | 0.057693 | 0.057693 | 0.057693 | 0.0 | 10.27 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 2.65 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.10 Other | | 0.04171 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1321592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321592 -389.11048 -389.11048 -133.73868 -4.2570841 -56.188477 -340.77047 -389.11048 0 1321600 -389.11159 -389.11159 76.54022 101.14335 -82.586308 211.06362 -389.11159 0 1321700 -389.112 -389.112 0.54271643 1.9713071 1.1662399 -1.5093977 -389.112 0 1321800 -389.11201 -389.11201 -0.057081167 0.084748571 0.28413248 -0.54012455 -389.11201 0 1321900 -389.11201 -389.11201 -0.00092815369 -0.00080794987 -0.0010819415 -0.00089456974 -389.11201 0 1322000 -389.11201 -389.11201 1.0821865e-05 -1.1774731e-05 6.4946088e-05 -2.0705762e-05 -389.11201 0 1322100 -389.11201 -389.11201 1.7943163e-08 8.1355496e-09 1.1739143e-08 3.3954796e-08 -389.11201 0 1322158 -389.11201 -389.11201 -4.9812607e-09 -1.9172296e-08 8.2928007e-09 -4.0642867e-09 -389.11201 0 Loop time of 0.59848 on 1 procs for 566 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 = -389.110475566 -389.112007865 -389.112007865 Force two-norm initial, final = 0.433025 2.57607e-11 Force max component initial, final = 0.410556 2.30909e-11 Final line search alpha, max atom move = 1 2.30909e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48033 | 0.48033 | 0.48033 | 0.0 | 80.26 Neigh | 0.025376 | 0.025376 | 0.025376 | 0.0 | 4.24 Comm | 0.028184 | 0.028184 | 0.028184 | 0.0 | 4.71 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.06394 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1322158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322158 -389.03489 -389.03489 142.24608 66.555555 -62.053268 422.23594 -389.03489 0 1322200 -389.03828 -389.03828 -0.66418773 0.77034936 -2.1140212 -0.64889139 -389.03828 0 1322300 -389.03836 -389.03836 -2.3396482 -3.1377947 -4.3725894 0.49143943 -389.03836 0 1322400 -389.03836 -389.03836 -1.3286992 -2.1160279 -1.5132859 -0.35678362 -389.03836 0 1322500 -389.03836 -389.03836 -1.2195408 -1.8200411 0.27783143 -2.1164128 -389.03836 0 1322600 -389.03836 -389.03836 -0.84486952 -0.85411673 -0.98772933 -0.69276251 -389.03836 0 1322700 -389.03836 -389.03836 -0.04413945 0.071341362 -0.31312778 0.10936807 -389.03836 0 1322800 -389.03836 -389.03836 -0.043282033 -0.062158789 -0.044498929 -0.023188382 -389.03836 0 1322900 -389.03836 -389.03836 -0.00013893516 0.0031824143 -0.0038760747 0.00027685488 -389.03836 0 1323000 -389.03836 -389.03836 -4.6713911e-05 -5.2376748e-05 -5.3144964e-05 -3.4620021e-05 -389.03836 0 1323100 -389.03836 -389.03836 2.2497273e-07 2.6363874e-07 7.8599253e-08 3.3268021e-07 -389.03836 0 1323193 -389.03836 -389.03836 -1.5718952e-09 -2.4104357e-09 -1.0006571e-09 -1.3045928e-09 -389.03836 0 Loop time of 0.832336 on 1 procs for 1035 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 = -389.03488804 -389.038363077 -389.038363077 Force two-norm initial, final = 0.560446 1.14156e-11 Force max component initial, final = 0.508596 2.90407e-12 Final line search alpha, max atom move = 1 2.90407e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67454 | 0.67454 | 0.67454 | 0.0 | 81.04 Neigh | 0.053241 | 0.053241 | 0.053241 | 0.0 | 6.40 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 3.14 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.11 Other | | 0.07729 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1323193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323193 -388.96994 -388.96994 176.72553 171.13639 -78.115945 437.15615 -388.96994 0 1323200 -388.97205 -388.97205 -27.955297 -44.245673 -32.867306 -6.7529116 -388.97205 0 1323300 -388.97303 -388.97303 0.70789829 -0.9028267 3.0710469 -0.044525328 -388.97303 0 1323400 -388.97304 -388.97304 0.079379837 -0.0070070404 0.090288812 0.15485774 -388.97304 0 1323500 -388.97304 -388.97304 0.015928344 0.045843161 0.034034213 -0.032092343 -388.97304 0 1323600 -388.97304 -388.97304 0.0042950653 -0.024506645 0.030880603 0.0065112383 -388.97304 0 1323700 -388.97304 -388.97304 7.6984586e-07 -1.0363343e-06 2.2236737e-06 1.1221982e-06 -388.97304 0 1323800 -388.97304 -388.97304 5.9904898e-08 4.2499299e-08 3.9538046e-08 9.7677348e-08 -388.97304 0 1323900 -388.97304 -388.97304 -4.5315392e-09 -4.7972911e-09 -4.9414276e-09 -3.8558989e-09 -388.97304 0 1323940 -388.97304 -388.97304 9.6969251e-10 5.9761774e-10 2.0904883e-09 2.2097147e-10 -388.97304 0 Loop time of 0.620391 on 1 procs for 747 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 = -388.969941112 -388.973039174 -388.973039174 Force two-norm initial, final = 0.601421 3.99907e-12 Force max component initial, final = 0.526702 2.52031e-12 Final line search alpha, max atom move = 1 2.52031e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50597 | 0.50597 | 0.50597 | 0.0 | 81.56 Neigh | 0.024702 | 0.024702 | 0.024702 | 0.0 | 3.98 Comm | 0.018956 | 0.018956 | 0.018956 | 0.0 | 3.06 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.11 Other | | 0.06991 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1323940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323940 -388.91637 -388.91637 162.69669 193.22571 -89.998415 384.86277 -388.91637 0 1324000 -388.91845 -388.91845 9.6448989 20.182273 15.52234 -6.7699164 -388.91845 0 1324100 -388.91849 -388.91849 -2.4055946 -6.1193375 -7.5818181 6.4843717 -388.91849 0 1324200 -388.9185 -388.9185 -1.8857539 -2.9843825 0.32672261 -2.999602 -388.9185 0 1324300 -388.9185 -388.9185 -0.19275239 -0.22877242 -0.17266171 -0.17682303 -388.9185 0 1324400 -388.9185 -388.9185 -0.0044586555 -0.0033225665 -0.0059573864 -0.0040960136 -388.9185 0 1324500 -388.9185 -388.9185 -6.3424687e-05 -0.00012277748 -2.5417468e-05 -4.2079115e-05 -388.9185 0 1324600 -388.9185 -388.9185 -2.7555992e-06 -4.5812469e-06 1.0231234e-06 -4.7086742e-06 -388.9185 0 1324700 -388.9185 -388.9185 -2.0874249e-08 -2.4532013e-08 -1.9766764e-08 -1.8323971e-08 -388.9185 0 1324727 -388.9185 -388.9185 -1.3147607e-08 -2.4266783e-08 -1.0990973e-08 -4.1850639e-09 -388.9185 0 Loop time of 0.895303 on 1 procs for 787 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 = -388.916366881 -388.918501018 -388.918501018 Force two-norm initial, final = 0.547953 3.32061e-11 Force max component initial, final = 0.463853 2.92504e-11 Final line search alpha, max atom move = 1 2.92504e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72492 | 0.72492 | 0.72492 | 0.0 | 80.97 Neigh | 0.047668 | 0.047668 | 0.047668 | 0.0 | 5.32 Comm | 0.033376 | 0.033376 | 0.033376 | 0.0 | 3.73 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.09 Other | | 0.08839 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1324727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324727 -388.87391 -388.87391 95.441712 97.310776 -93.512201 282.52656 -388.87391 0 1324800 -388.87489 -388.87489 -1.9289898 -1.9316105 0.67086 -4.5262188 -388.87489 0 1324900 -388.87491 -388.87491 -3.5301457 -4.2805316 -2.7955777 -3.5143278 -388.87491 0 1325000 -388.87492 -388.87492 2.535529 2.2410969 4.7385945 0.6268956 -388.87492 0 1325100 -388.87493 -388.87493 -0.22693989 0.15986424 -0.4644237 -0.37626022 -388.87493 0 1325200 -388.87493 -388.87493 0.00075445345 -0.00066005463 0.0022807302 0.00064268482 -388.87493 0 1325201 -388.87493 -388.87493 -0.0073802325 -0.005021602 -0.010028549 -0.0070905462 -388.87493 0 Loop time of 0.597536 on 1 procs for 474 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 = -388.873912168 -388.874929817 -388.874929817 Force two-norm initial, final = 0.387223 1.70551e-05 Force max component initial, final = 0.340624 1.20965e-05 Final line search alpha, max atom move = 1 1.20965e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49794 | 0.49794 | 0.49794 | 0.0 | 83.33 Neigh | 0.034696 | 0.034696 | 0.034696 | 0.0 | 5.81 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 2.19 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.08 Other | | 0.05122 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1325201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325201 -388.84322 -388.84322 41.094883 -23.709443 -71.139315 218.13341 -388.84322 0 1325300 -388.84368 -388.84368 1.5674427 2.2923642 1.2262224 1.1837413 -388.84368 0 1325400 -388.84368 -388.84368 -0.069189222 -0.0018220267 -0.046115283 -0.15963035 -388.84368 0 1325500 -388.84368 -388.84368 0.015925819 0.012463032 0.085773071 -0.050458646 -388.84368 0 1325540 -388.84368 -388.84368 0.032097368 0.026997663 0.05077171 0.018522729 -388.84368 0 Loop time of 0.273879 on 1 procs for 339 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 = -388.843219359 -388.843680171 -388.843680171 Force two-norm initial, final = 0.281842 9.42689e-05 Force max component initial, final = 0.263047 6.12435e-05 Final line search alpha, max atom move = 1 6.12435e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23095 | 0.23095 | 0.23095 | 0.0 | 84.33 Neigh | 0.010548 | 0.010548 | 0.010548 | 0.0 | 3.85 Comm | 0.0082383 | 0.0082383 | 0.0082383 | 0.0 | 3.01 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.09 Other | | 0.02383 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1325540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325540 -388.82753 -388.82753 41.69335 -44.587413 -35.581263 205.24873 -388.82753 0 1325600 -388.8278 -388.8278 3.3976278 0.28311337 8.0156471 1.8941229 -388.8278 0 1325700 -388.82782 -388.82782 -0.18706691 -0.98640065 -0.041454635 0.46665456 -388.82782 0 1325800 -388.82782 -388.82782 -0.75956794 -0.50338873 -0.75562981 -1.0196853 -388.82782 0 1325900 -388.82782 -388.82782 0.0039338992 -0.0052725573 0.0034306419 0.013643613 -388.82782 0 1326000 -388.82782 -388.82782 -0.00023482852 -0.00044739721 -7.7785352e-05 -0.00017930301 -388.82782 0 1326100 -388.82782 -388.82782 3.3278199e-06 4.5450126e-06 2.4613712e-06 2.977076e-06 -388.82782 0 1326200 -388.82782 -388.82782 2.9079609e-08 3.2869115e-08 2.5182224e-08 2.9187489e-08 -388.82782 0 1326282 -388.82782 -388.82782 5.5359257e-09 1.5182859e-08 8.0147604e-09 -6.5898426e-09 -388.82782 0 Loop time of 0.691831 on 1 procs for 742 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 = -388.827525227 -388.827819026 -388.827819026 Force two-norm initial, final = 0.258232 2.28523e-11 Force max component initial, final = 0.247542 1.83151e-11 Final line search alpha, max atom move = 1 1.83151e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54959 | 0.54959 | 0.54959 | 0.0 | 79.44 Neigh | 0.053381 | 0.053381 | 0.053381 | 0.0 | 7.72 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 2.70 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.10 Other | | 0.06934 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326282 -388.8288 -388.8288 128.4749 100.91487 18.645151 265.86469 -388.8288 0 1326300 -388.82917 -388.82917 -0.35302166 -29.666481 44.152385 -15.544968 -388.82917 0 1326400 -388.82926 -388.82926 5.1950019 0.71229387 4.6731325 10.199579 -388.82926 0 1326500 -388.82927 -388.82927 -3.0635685 -2.1183588 -2.9142052 -4.1581416 -388.82927 0 1326600 -388.82927 -388.82927 0.82071007 1.1286533 0.97354075 0.35993621 -388.82927 0 1326700 -388.82927 -388.82927 -0.44391658 -0.6379896 -0.36564069 -0.32811945 -388.82927 0 1326746 -388.82927 -388.82927 -0.032200633 -0.09913115 -0.016357277 0.018886527 -388.82927 0 Loop time of 0.77175 on 1 procs for 464 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 = -388.82879603 -388.829267865 -388.829267865 Force two-norm initial, final = 0.345326 0.000124371 Force max component initial, final = 0.320684 0.000119593 Final line search alpha, max atom move = 1 0.000119593 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57954 | 0.57954 | 0.57954 | 0.0 | 75.09 Neigh | 0.12124 | 0.12124 | 0.12124 | 0.0 | 15.71 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 2.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.05382 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 113 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 : 1326746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326746 -388.84712 -388.84712 157.8873 166.33802 63.187908 244.13596 -388.84712 0 1326800 -388.84746 -388.84746 0.92618059 2.308197 1.7016382 -1.2312934 -388.84746 0 1326900 -388.84748 -388.84748 -0.11190855 -0.22995077 0.032538871 -0.13831374 -388.84748 0 1327000 -388.84748 -388.84748 0.00053839538 0.014642637 -0.0072009099 -0.0058265406 -388.84748 0 1327042 -388.84748 -388.84748 -0.056732902 -0.092732337 -0.065199905 -0.012266463 -388.84748 0 Loop time of 0.274457 on 1 procs for 296 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 = -388.847123887 -388.847477202 -388.847477202 Force two-norm initial, final = 0.365469 0.000138546 Force max component initial, final = 0.294545 0.000111896 Final line search alpha, max atom move = 1 0.000111896 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20829 | 0.20829 | 0.20829 | 0.0 | 75.89 Neigh | 0.029448 | 0.029448 | 0.029448 | 0.0 | 10.73 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 3.77 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.11 Other | | 0.02601 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 1327042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327042 -388.87796 -388.87796 80.414283 42.688893 84.424023 114.12993 -388.87796 0 1327100 -388.87807 -388.87807 14.306031 12.418757 13.651564 16.847773 -388.87807 0 1327200 -388.87807 -388.87807 0.12428589 0.86999553 0.18511829 -0.68225615 -388.87807 0 1327300 -388.87807 -388.87807 0.047441385 -0.26311226 0.16442002 0.2410164 -388.87807 0 1327400 -388.87807 -388.87807 -0.0083473072 0.1942032 -0.41546777 0.19622265 -388.87807 0 1327500 -388.87807 -388.87807 -9.0134719e-06 -0.00028999624 0.0014467032 -0.0011837473 -388.87807 0 1327600 -388.87807 -388.87807 0.00010663667 8.7563493e-05 9.0031523e-05 0.000142315 -388.87807 0 1327700 -388.87807 -388.87807 -3.1775722e-07 -3.1319248e-07 -2.9453858e-07 -3.4554059e-07 -388.87807 0 1327735 -388.87807 -388.87807 4.0689051e-08 4.050605e-08 4.2631875e-08 3.8929229e-08 -388.87807 0 Loop time of 0.585444 on 1 procs for 693 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 = -388.877956631 -388.87806991 -388.87806991 Force two-norm initial, final = 0.182346 9.89925e-11 Force max component initial, final = 0.137731 5.14511e-11 Final line search alpha, max atom move = 1 5.14511e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49538 | 0.49538 | 0.49538 | 0.0 | 84.62 Neigh | 0.011737 | 0.011737 | 0.011737 | 0.0 | 2.00 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 3.28 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.05825 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 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 : 1327735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327735 -388.91634 -388.91634 -26.876288 -122.98629 94.393865 -52.036438 -388.91634 0 1327800 -388.91677 -388.91677 -0.58028423 -2.0940467 -0.94541469 1.2986088 -388.91677 0 1327900 -388.91678 -388.91678 -0.0063299407 -0.004628646 -0.053503713 0.039142537 -388.91678 0 1328000 -388.91678 -388.91678 0.00058506344 -0.0030861137 -0.0017315902 0.0065728942 -388.91678 0 1328100 -388.91678 -388.91678 -0.00016235168 -0.00067776506 -0.00017205527 0.00036276528 -388.91678 0 1328200 -388.91678 -388.91678 3.9949153e-06 3.5848973e-06 4.5974321e-06 3.8024165e-06 -388.91678 0 1328300 -388.91678 -388.91678 -4.1035944e-08 -3.6714511e-08 -4.8773298e-08 -3.7620022e-08 -388.91678 0 1328400 -388.91678 -388.91678 -1.2795443e-09 -3.5352156e-10 -7.985442e-10 -2.6865672e-09 -388.91678 0 1328500 -388.91678 -388.91678 6.9057627e-10 -2.1178851e-09 1.5481018e-09 2.6415121e-09 -388.91678 0 1328510 -388.91678 -388.91678 -1.0601591e-09 -8.199973e-10 -1.3064628e-09 -1.0540171e-09 -388.91678 0 Loop time of 0.668466 on 1 procs for 775 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 = -388.916336135 -388.916778786 -388.916778786 Force two-norm initial, final = 0.210326 2.46702e-12 Force max component initial, final = 0.148434 1.57637e-12 Final line search alpha, max atom move = 1 1.57637e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57135 | 0.57135 | 0.57135 | 0.0 | 85.47 Neigh | 0.0065842 | 0.0065842 | 0.0065842 | 0.0 | 0.98 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 3.22 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.12 Other | | 0.06803 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1328510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328510 -388.96111 -388.96111 -113.56292 -208.35611 91.725374 -224.05802 -388.96111 0 1328600 -388.96257 -388.96257 0.56483211 0.58223892 0.5872455 0.5250119 -388.96257 0 1328700 -388.96257 -388.96257 0.016467282 0.04318981 -0.16084668 0.16705871 -388.96257 0 1328800 -388.96257 -388.96257 0.019158982 0.0013273382 0.1452782 -0.089128595 -388.96257 0 1328900 -388.96257 -388.96257 0.0081599838 -0.0082856528 0.028419739 0.0043458652 -388.96257 0 1329000 -388.96257 -388.96257 0.010944015 0.01177935 0.0099399017 0.011112794 -388.96257 0 1329100 -388.96257 -388.96257 -0.00019953864 -0.00012021537 -0.00025913016 -0.00021927039 -388.96257 0 1329200 -388.96257 -388.96257 2.4171635e-05 2.6294554e-05 2.5792428e-05 2.0427923e-05 -388.96257 0 1329300 -388.96257 -388.96257 1.41893e-08 1.3878213e-08 -3.8124929e-09 3.2502179e-08 -388.96257 0 1329330 -388.96257 -388.96257 6.7883572e-08 6.4099707e-08 6.7396475e-08 7.2154533e-08 -388.96257 0 Loop time of 0.792579 on 1 procs for 820 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 = -388.961107611 -388.962573832 -388.962573832 Force two-norm initial, final = 0.402247 1.42378e-10 Force max component initial, final = 0.270396 8.70782e-11 Final line search alpha, max atom move = 1 8.70782e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68203 | 0.68203 | 0.68203 | 0.0 | 86.05 Neigh | 0.011528 | 0.011528 | 0.011528 | 0.0 | 1.45 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.98 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.11 Other | | 0.07433 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1329330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329330 -389.01433 -389.01433 -153.16506 -201.65878 84.710853 -342.54724 -389.01433 0 1329400 -389.01691 -389.01691 -5.0035233 2.6605251 8.3840406 -26.055136 -389.01691 0 1329500 -389.01694 -389.01694 0.37307332 -0.14040506 0.05897076 1.2006543 -389.01694 0 1329600 -389.01694 -389.01694 0.4616599 0.2398505 0.69633276 0.44879644 -389.01694 0 1329700 -389.01694 -389.01694 -0.20560707 -0.16929213 -0.22718027 -0.22034881 -389.01694 0 1329800 -389.01694 -389.01694 -3.2228716e-05 -0.014538 0.0016306195 0.012810695 -389.01694 0 1329900 -389.01694 -389.01694 -8.9873022e-08 1.7447083e-05 -6.9270381e-06 -1.0789664e-05 -389.01694 0 1330000 -389.01694 -389.01694 -3.2837484e-06 -3.05346e-06 -3.6960596e-06 -3.1017256e-06 -389.01694 0 1330100 -389.01694 -389.01694 1.4702148e-07 1.8430584e-07 1.3102488e-07 1.2573372e-07 -389.01694 0 1330149 -389.01694 -389.01694 -1.504595e-08 -9.4748145e-09 -1.8449011e-08 -1.7214024e-08 -389.01694 0 Loop time of 0.758106 on 1 procs for 819 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 = -389.014332561 -389.016935895 -389.016935895 Force two-norm initial, final = 0.512365 3.36948e-11 Force max component initial, final = 0.413289 2.22448e-11 Final line search alpha, max atom move = 1 2.22448e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62381 | 0.62381 | 0.62381 | 0.0 | 82.29 Neigh | 0.029524 | 0.029524 | 0.029524 | 0.0 | 3.89 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 4.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.11 Other | | 0.06801 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 66 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 : 1330149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330149 -389.07689 -389.07689 -150.37189 -128.20341 72.847248 -395.7595 -389.07689 0 1330200 -389.08007 -389.08007 0.32117015 -8.2187413 4.3362305 4.8460212 -389.08007 0 1330300 -389.08015 -389.08015 -7.8784847 -8.7003006 -11.287938 -3.6472156 -389.08015 0 1330400 -389.08016 -389.08016 0.83307335 1.1648443 2.1151909 -0.78081512 -389.08016 0 1330500 -389.08016 -389.08016 -0.023567569 0.010555908 -0.022047568 -0.059211046 -389.08016 0 1330600 -389.08016 -389.08016 -0.0073887281 -0.032435271 0.19178284 -0.18151375 -389.08016 0 1330700 -389.08016 -389.08016 0.021371984 -0.0077573769 0.03515821 0.036715119 -389.08016 0 1330800 -389.08016 -389.08016 1.2609195e-05 0.00016558569 -0.00022760365 9.9845537e-05 -389.08016 0 1330810 -389.08016 -389.08016 -0.00040887351 -0.0014051996 0.0012856699 -0.0011070908 -389.08016 0 Loop time of 0.774897 on 1 procs for 661 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 = -389.07689364 -389.080160399 -389.080160399 Force two-norm initial, final = 0.536589 2.83549e-06 Force max component initial, final = 0.47734 1.69457e-06 Final line search alpha, max atom move = 1 1.69457e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53567 | 0.53567 | 0.53567 | 0.0 | 69.13 Neigh | 0.14396 | 0.14396 | 0.14396 | 0.0 | 18.58 Comm | 0.023696 | 0.023696 | 0.023696 | 0.0 | 3.06 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.09 Other | | 0.07072 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 177 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 : 1330810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330810 -389.14628 -389.14628 -141.93174 -61.502429 57.440618 -421.73341 -389.14628 0 1330900 -389.1496 -389.1496 2.0775738 1.5316622 -0.9675911 5.6686504 -389.1496 0 1331000 -389.14961 -389.14961 -0.58624423 0.61444622 -2.1963145 -0.17686442 -389.14961 0 1331100 -389.14962 -389.14962 -0.70105374 -1.8019557 -0.32182869 0.020623177 -389.14962 0 1331200 -389.14962 -389.14962 0.0046513102 -0.069111997 0.042319145 0.040746782 -389.14962 0 1331300 -389.14962 -389.14962 0.00055088843 0.00058493702 0.00073752007 0.0003302082 -389.14962 0 1331400 -389.14962 -389.14962 -2.1435945e-05 -1.2199233e-05 -2.1098915e-05 -3.1009686e-05 -389.14962 0 1331500 -389.14962 -389.14962 8.1289945e-08 -1.7330902e-06 -1.2931283e-07 2.1062729e-06 -389.14962 0 1331600 -389.14962 -389.14962 -3.4873654e-08 -3.2004882e-08 -4.3152511e-08 -2.946357e-08 -389.14962 0 1331678 -389.14962 -389.14962 -7.8842742e-09 -6.9287952e-09 -7.6265341e-09 -9.0974933e-09 -389.14962 0 Loop time of 0.801619 on 1 procs for 868 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 = -389.146281198 -389.149616468 -389.149616468 Force two-norm initial, final = 0.547008 1.77788e-11 Force max component initial, final = 0.508518 1.09722e-11 Final line search alpha, max atom move = 1 1.09722e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67501 | 0.67501 | 0.67501 | 0.0 | 84.21 Neigh | 0.026691 | 0.026691 | 0.026691 | 0.0 | 3.33 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.18 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.11 Other | | 0.07335 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331678 -389.21589 -389.21589 -131.95793 4.2185211 37.159454 -437.25177 -389.21589 0 1331700 -389.21865 -389.21865 23.050561 -5.4428323 39.941127 34.653388 -389.21865 0 1331800 -389.21892 -389.21892 0.099310121 0.014630084 -0.008296943 0.29159722 -389.21892 0 1331900 -389.21892 -389.21892 -0.13280496 0.25186766 -0.31686909 -0.33341344 -389.21892 0 1332000 -389.21892 -389.21892 -0.15822824 -0.21787248 -0.084216121 -0.17259611 -389.21892 0 1332100 -389.21892 -389.21892 0.034109484 0.034884831 0.03027077 0.037172851 -389.21892 0 1332200 -389.21892 -389.21892 1.5741114e-06 -3.8468926e-05 3.1862215e-05 1.1329045e-05 -389.21892 0 1332300 -389.21892 -389.21892 5.4540631e-08 -5.7996047e-07 2.0782251e-07 5.3575985e-07 -389.21892 0 1332400 -389.21892 -389.21892 1.0595166e-08 5.0790148e-08 -3.6511859e-09 -1.5353464e-08 -389.21892 0 1332500 -389.21892 -389.21892 2.0838398e-09 7.1179749e-10 2.1730399e-09 3.3666821e-09 -389.21892 0 1332523 -389.21892 -389.21892 9.5554635e-10 1.0454426e-09 6.9918166e-10 1.1220148e-09 -389.21892 0 Loop time of 0.754333 on 1 procs for 845 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 = -389.215887977 -389.218922984 -389.218922984 Force two-norm initial, final = 0.553555 2.32831e-12 Force max component initial, final = 0.527098 1.35299e-12 Final line search alpha, max atom move = 1 1.35299e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63374 | 0.63374 | 0.63374 | 0.0 | 84.01 Neigh | 0.020876 | 0.020876 | 0.020876 | 0.0 | 2.77 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 3.14 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.12 Other | | 0.07493 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1332523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332523 -389.27861 -389.27861 -104.94323 64.827157 34.678379 -414.33523 -389.27861 0 1332600 -389.2808 -389.2808 4.2835553 -16.853544 11.06715 18.63706 -389.2808 0 1332700 -389.28084 -389.28084 3.4169395 1.5613188 4.485332 4.2041676 -389.28084 0 1332800 -389.28084 -389.28084 2.3742562 3.2724687 -0.01903141 3.8693313 -389.28084 0 1332900 -389.28084 -389.28084 0.054261661 0.19207489 0.52869373 -0.55798363 -389.28084 0 1333000 -389.28084 -389.28084 0.0016116425 0.00083846968 0.0011847043 0.0028117536 -389.28084 0 1333100 -389.28084 -389.28084 0.0008758186 -0.0065539044 -0.0011837245 0.010365085 -389.28084 0 1333200 -389.28084 -389.28084 4.0480989e-05 6.5463742e-06 3.5170951e-05 7.972564e-05 -389.28084 0 1333300 -389.28084 -389.28084 -6.505499e-08 -6.8179797e-08 -6.0281708e-08 -6.6703466e-08 -389.28084 0 1333354 -389.28084 -389.28084 6.623486e-08 2.2493101e-08 8.5948443e-08 9.0263035e-08 -389.28084 0 Loop time of 1.04243 on 1 procs for 831 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 = -389.278612998 -389.280837341 -389.280837341 Force two-norm initial, final = 0.524082 1.6388e-10 Force max component initial, final = 0.499365 1.08827e-10 Final line search alpha, max atom move = 1 1.08827e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88728 | 0.88728 | 0.88728 | 0.0 | 85.12 Neigh | 0.032388 | 0.032388 | 0.032388 | 0.0 | 3.11 Comm | 0.038343 | 0.038343 | 0.038343 | 0.0 | 3.68 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.08 Other | | 0.08339 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1333354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333354 -389.32709 -389.32709 -84.981734 90.983537 17.585076 -363.51382 -389.32709 0 1333400 -389.32843 -389.32843 7.9935668 9.0303295 9.5114692 5.4389017 -389.32843 0 1333500 -389.32848 -389.32848 0.24678747 -0.29118695 0.32304958 0.70849978 -389.32848 0 1333600 -389.32848 -389.32848 0.094634253 0.19476345 0.10564205 -0.016502737 -389.32848 0 1333700 -389.32848 -389.32848 0.011897081 0.0051139573 0.011658894 0.018918391 -389.32848 0 1333800 -389.32848 -389.32848 8.1044569e-07 -2.4622755e-06 -1.388842e-06 6.2824546e-06 -389.32848 0 1333832 -389.32848 -389.32848 2.3501189e-05 2.4902455e-05 2.1847755e-05 2.3753356e-05 -389.32848 0 Loop time of 0.778767 on 1 procs for 478 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327091094 -389.328483882 -389.328483882 Force two-norm initial, final = 0.461679 5.02458e-08 Force max component initial, final = 0.438042 2.99961e-08 Final line search alpha, max atom move = 1 2.99961e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63915 | 0.63915 | 0.63915 | 0.0 | 82.07 Neigh | 0.023834 | 0.023834 | 0.023834 | 0.0 | 3.06 Comm | 0.051559 | 0.051559 | 0.051559 | 0.0 | 6.62 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.07 Other | | 0.06353 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1333832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333832 -389.35696 -389.35696 -87.38623 44.369356 -12.122755 -294.40529 -389.35696 0 1333900 -389.35767 -389.35767 -0.081368126 -0.75109523 -0.10507508 0.61206593 -389.35767 0 1334000 -389.35768 -389.35768 -0.55078484 -0.45916569 -0.53158508 -0.66160377 -389.35768 0 1334100 -389.35768 -389.35768 -0.3773557 -0.31852539 -0.6682188 -0.14532292 -389.35768 0 1334200 -389.35768 -389.35768 -0.020788311 -0.045264209 -0.11111626 0.094015535 -389.35768 0 1334300 -389.35768 -389.35768 0.00031695418 0.0036723787 -0.0014624906 -0.0012590255 -389.35768 0 1334341 -389.35768 -389.35768 -8.5660215e-05 -0.0064554318 0.0029288067 0.0032696444 -389.35768 0 Loop time of 0.495453 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356964476 -389.357678937 -389.357678937 Force two-norm initial, final = 0.3633 9.51685e-06 Force max component initial, final = 0.354718 7.77536e-06 Final line search alpha, max atom move = 1 7.77536e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39963 | 0.39963 | 0.39963 | 0.0 | 80.66 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 5.48 Comm | 0.016531 | 0.016531 | 0.016531 | 0.0 | 3.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.13 Other | | 0.05139 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334341 -389.36682 -389.36682 -90.706883 -10.108823 -41.464564 -220.54726 -389.36682 0 1334400 -389.36708 -389.36708 -13.364261 -13.015453 -5.9549803 -21.12235 -389.36708 0 1334500 -389.3671 -389.3671 5.9840042 6.087886 5.9160811 5.9480455 -389.3671 0 1334600 -389.3671 -389.3671 0.024746619 -0.25222053 -0.38285277 0.70931316 -389.3671 0 1334700 -389.3671 -389.3671 0.18456875 0.18647419 0.19025536 0.17697671 -389.3671 0 1334800 -389.3671 -389.3671 -0.0088138496 0.019733686 0.0089095974 -0.055084832 -389.3671 0 1334856 -389.3671 -389.3671 -1.6175432e-05 -0.00013512722 -9.583886e-05 0.00018243978 -389.3671 0 Loop time of 0.586114 on 1 procs for 515 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 = -389.366821876 -389.367101471 -389.367101471 Force two-norm initial, final = 0.271912 6.4007e-07 Force max component initial, final = 0.265694 2.19815e-07 Final line search alpha, max atom move = 1 2.19815e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4306 | 0.4306 | 0.4306 | 0.0 | 73.47 Neigh | 0.086753 | 0.086753 | 0.086753 | 0.0 | 14.80 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 3.16 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.11 Other | | 0.04954 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 126 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334856 -389.35533 -389.35533 -70.883666 -53.545109 -65.457584 -93.648305 -389.35533 0 1334900 -389.35544 -389.35544 -4.7551041 -8.351474 -1.2609747 -4.6528637 -389.35544 0 1335000 -389.35545 -389.35545 0.14956049 -0.82087846 0.75242015 0.51713979 -389.35545 0 1335100 -389.35545 -389.35545 0.22433603 0.22710354 0.29630763 0.14959693 -389.35545 0 1335200 -389.35545 -389.35545 0.019425997 0.011760389 0.021176065 0.025341538 -389.35545 0 1335300 -389.35545 -389.35545 2.3450386e-06 2.9880998e-06 2.9160892e-06 1.1309267e-06 -389.35545 0 1335400 -389.35545 -389.35545 -4.6013134e-08 -5.665997e-08 -2.2251639e-08 -5.9127791e-08 -389.35545 0 1335500 -389.35545 -389.35545 2.4581699e-09 -7.7679564e-10 6.7460594e-09 1.405246e-09 -389.35545 0 1335528 -389.35545 -389.35545 -1.3642479e-09 1.6128528e-09 -2.7126326e-09 -2.9929638e-09 -389.35545 0 Loop time of 0.799301 on 1 procs for 672 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 = -389.3553341 -389.355446641 -389.355446641 Force two-norm initial, final = 0.157024 5.46791e-12 Force max component initial, final = 0.112804 3.60511e-12 Final line search alpha, max atom move = 1 3.60511e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67913 | 0.67913 | 0.67913 | 0.0 | 84.97 Neigh | 0.015803 | 0.015803 | 0.015803 | 0.0 | 1.98 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 2.63 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.11 Other | | 0.08236 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1335528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335528 -389.32103 -389.32103 -38.690884 -102.25488 -80.324395 66.506623 -389.32103 0 1335600 -389.32154 -389.32154 2.2077296 2.0681209 1.9115762 2.6434919 -389.32154 0 1335700 -389.32154 -389.32154 0.25472664 0.10219331 0.25825443 0.40373217 -389.32154 0 1335800 -389.32154 -389.32154 0.03797327 -0.078775955 0.29491503 -0.10221926 -389.32154 0 1335900 -389.32154 -389.32154 -0.0035286508 -0.002609163 -0.01847535 0.01049856 -389.32154 0 1335973 -389.32154 -389.32154 0.0013640962 0.0038772933 0.0051701004 -0.004955105 -389.32154 0 Loop time of 0.542468 on 1 procs for 445 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 = -389.321029707 -389.321539722 -389.321539722 Force two-norm initial, final = 0.197461 1.7174e-05 Force max component initial, final = 0.12316 6.22707e-06 Final line search alpha, max atom move = 1 6.22707e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43991 | 0.43991 | 0.43991 | 0.0 | 81.09 Neigh | 0.012715 | 0.012715 | 0.012715 | 0.0 | 2.34 Comm | 0.037244 | 0.037244 | 0.037244 | 0.0 | 6.87 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0098643 | 0.0098643 | 0.0098643 | 0.0 | 1.82 Other | | 0.04262 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1335973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335973 -389.26603 -389.26603 -1.7138784 -118.67859 -84.615703 198.15265 -389.26603 0 1336000 -389.2673 -389.2673 11.698995 -16.23621 13.610047 37.723148 -389.2673 0 1336100 -389.26733 -389.26733 -0.27105043 -0.36819007 -0.4118508 -0.033110428 -389.26733 0 1336200 -389.26733 -389.26733 -0.12797604 -0.16637237 -0.010219886 -0.20733586 -389.26733 0 1336300 -389.26733 -389.26733 -0.16820096 -0.060209592 -0.14129712 -0.30309617 -389.26733 0 1336400 -389.26733 -389.26733 0.0007515783 0.00068636185 0.00054670942 0.0010216636 -389.26733 0 1336500 -389.26733 -389.26733 -5.5752523e-06 -2.3114137e-06 -3.690283e-06 -1.072406e-05 -389.26733 0 1336587 -389.26733 -389.26733 -3.2796633e-09 -2.0258068e-09 -1.1894365e-08 4.0811816e-09 -389.26733 0 Loop time of 0.835114 on 1 procs for 614 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266028685 -389.267327239 -389.267327239 Force two-norm initial, final = 0.326512 1.67273e-11 Force max component initial, final = 0.238652 1.43263e-11 Final line search alpha, max atom move = 1 1.43263e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72036 | 0.72036 | 0.72036 | 0.0 | 86.26 Neigh | 0.021736 | 0.021736 | 0.021736 | 0.0 | 2.60 Comm | 0.04086 | 0.04086 | 0.04086 | 0.0 | 4.89 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.05139 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1336587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336587 -389.19573 -389.19573 25.806309 -116.50016 -79.641133 273.56022 -389.19573 0 1336600 -389.19771 -389.19771 1.2196246 -1.7257401 -6.0215622 11.406176 -389.19771 0 1336700 -389.19783 -389.19783 -0.53944697 -0.62280196 -1.0295247 0.033985731 -389.19783 0 1336800 -389.19783 -389.19783 -0.54314376 0.015955021 -0.68939693 -0.95598939 -389.19783 0 1336900 -389.19783 -389.19783 0.18683683 0.49455277 0.077408045 -0.011450317 -389.19783 0 1337000 -389.19783 -389.19783 -7.2842435e-05 -0.00086306438 0.00048623784 0.00015829923 -389.19783 0 1337100 -389.19783 -389.19783 -5.3370484e-05 -5.3087906e-05 -4.7932827e-05 -5.9090719e-05 -389.19783 0 1337189 -389.19783 -389.19783 3.2435512e-07 1.3363961e-07 4.4895053e-07 3.9047523e-07 -389.19783 0 Loop time of 0.58342 on 1 procs for 602 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 = -389.195730507 -389.197828363 -389.197828363 Force two-norm initial, final = 0.409648 7.38168e-10 Force max component initial, final = 0.329471 5.40767e-10 Final line search alpha, max atom move = 1 5.40767e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47187 | 0.47187 | 0.47187 | 0.0 | 80.88 Neigh | 0.015536 | 0.015536 | 0.015536 | 0.0 | 2.66 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 5.13 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.11 Other | | 0.06532 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1337189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337189 -389.11703 -389.11703 63.193853 -84.441429 -57.96196 331.98495 -389.11703 0 1337200 -389.11972 -389.11972 90.348379 16.839168 204.81549 49.390474 -389.11972 0 1337300 -389.11992 -389.11992 3.2551137 2.1912462 3.234544 4.3395509 -389.11992 0 1337400 -389.11992 -389.11992 0.35797028 0.63133511 0.43766027 0.0049154564 -389.11992 0 1337500 -389.11992 -389.11992 -0.09657969 -0.10971599 -0.075787139 -0.10423594 -389.11992 0 1337600 -389.11992 -389.11992 -0.011634318 -0.008340485 -0.022685588 -0.0038768828 -389.11992 0 1337700 -389.11992 -389.11992 7.8589381e-06 2.0689101e-05 5.9874108e-07 2.2889718e-06 -389.11992 0 1337800 -389.11992 -389.11992 6.5145637e-08 -3.3176376e-07 6.1131708e-07 -8.4116407e-08 -389.11992 0 1337900 -389.11992 -389.11992 -2.0279957e-09 -1.9677443e-09 -1.887375e-09 -2.2288677e-09 -389.11992 0 1337928 -389.11992 -389.11992 -4.125539e-10 -2.7478663e-10 -4.2872062e-09 3.3243311e-09 -389.11992 0 Loop time of 0.620395 on 1 procs for 739 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 = -389.117030722 -389.119918668 -389.119918668 Force two-norm initial, final = 0.464869 1.0021e-11 Force max component initial, final = 0.399853 5.16455e-12 Final line search alpha, max atom move = 1 5.16455e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51777 | 0.51777 | 0.51777 | 0.0 | 83.46 Neigh | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.00 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 3.26 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.06284 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1337928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337928 -389.03863 -389.03863 121.93864 11.865179 -53.041731 406.99247 -389.03863 0 1338000 -389.04221 -389.04221 -7.6837238 -7.3338114 -10.80948 -4.9078799 -389.04221 0 1338100 -389.04222 -389.04222 1.2767157 0.84410102 1.8071535 1.1788926 -389.04222 0 1338200 -389.04222 -389.04222 0.65647174 1.0089633 0.33006748 0.63038447 -389.04222 0 1338300 -389.04223 -389.04223 0.11833224 0.22783694 0.18548658 -0.0583268 -389.04223 0 1338400 -389.04223 -389.04223 0.26569901 -0.31819444 0.39428516 0.72100632 -389.04223 0 1338500 -389.04223 -389.04223 0.54642153 0.73201359 0.40496103 0.50228997 -389.04223 0 1338600 -389.04223 -389.04223 0.19788168 0.20946128 0.24009927 0.1440845 -389.04223 0 1338700 -389.04223 -389.04223 0.014225914 0.01406626 0.01661462 0.011996863 -389.04223 0 1338800 -389.04223 -389.04223 -3.5792203e-06 -0.00010874211 5.5286916e-05 4.2717532e-05 -389.04223 0 1338900 -389.04223 -389.04223 -4.6397808e-10 1.7323748e-08 -5.7056407e-09 -1.3010041e-08 -389.04223 0 1338969 -389.04223 -389.04223 9.0816675e-09 3.8125049e-09 6.1016171e-09 1.7330881e-08 -389.04223 0 Loop time of 1.00858 on 1 procs for 1041 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 = -389.038634539 -389.042225594 -389.042225594 Force two-norm initial, final = 0.539807 4.06247e-11 Force max component initial, final = 0.490247 2.08723e-11 Final line search alpha, max atom move = 1 2.08723e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81056 | 0.81056 | 0.81056 | 0.0 | 80.37 Neigh | 0.041528 | 0.041528 | 0.041528 | 0.0 | 4.12 Comm | 0.044213 | 0.044213 | 0.044213 | 0.0 | 4.38 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.11 Other | | 0.1109 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 65 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 : 1338969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338969 -388.96824 -388.96824 177.66771 140.98746 -65.638921 457.65459 -388.96824 0 1339000 -388.97175 -388.97175 -3.7577882 -2.1417632 -4.5359775 -4.595624 -388.97175 0 1339100 -388.97189 -388.97189 -3.4107872 -3.8581098 0.03549251 -6.4097442 -388.97189 0 1339200 -388.97189 -388.97189 -1.563163 0.60729945 -1.8288223 -3.4679662 -388.97189 0 1339300 -388.97189 -388.97189 -0.7444048 -0.70041223 -0.53943777 -0.99336439 -388.97189 0 1339400 -388.97189 -388.97189 0.38991509 0.42474333 0.34800056 0.39700137 -388.97189 0 1339500 -388.97189 -388.97189 -0.040763692 0.037928198 -0.012387598 -0.14783168 -388.97189 0 1339600 -388.97189 -388.97189 -0.015859379 -0.018030042 -0.019035307 -0.010512788 -388.97189 0 1339700 -388.97189 -388.97189 -0.0017162992 -0.0026408524 -0.00064380919 -0.001864236 -388.97189 0 1339706 -388.97189 -388.97189 -0.00044352515 -0.0009337184 0.0014503686 -0.0018472256 -388.97189 0 Loop time of 0.753622 on 1 procs for 737 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 = -388.968237881 -388.971891332 -388.971891332 Force two-norm initial, final = 0.616685 3.17093e-06 Force max component initial, final = 0.551397 2.22531e-06 Final line search alpha, max atom move = 1 2.22531e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62435 | 0.62435 | 0.62435 | 0.0 | 82.85 Neigh | 0.027476 | 0.027476 | 0.027476 | 0.0 | 3.65 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.68 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.08068 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1339706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339706 -388.90941 -388.90941 187.61512 214.73272 -83.562387 431.67503 -388.90941 0 1339800 -388.91228 -388.91228 7.5179234 6.8253225 8.2572198 7.471228 -388.91228 0 1339900 -388.9123 -388.9123 0.83708496 -0.77254355 1.2583072 2.0254913 -388.9123 0 1340000 -388.9123 -388.9123 -0.077536962 -0.12323485 0.36161701 -0.47099305 -388.9123 0 1340100 -388.9123 -388.9123 0.011396453 0.068630787 -0.011381001 -0.023060427 -388.9123 0 1340193 -388.9123 -388.9123 -0.0001126657 -0.00013966429 -0.00085914148 0.00066080868 -388.9123 0 Loop time of 0.550036 on 1 procs for 487 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 = -388.909410918 -388.912301019 -388.912301019 Force two-norm initial, final = 0.612507 2.6e-06 Force max component initial, final = 0.520274 1.03621e-06 Final line search alpha, max atom move = 1 1.03621e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45015 | 0.45015 | 0.45015 | 0.0 | 81.84 Neigh | 0.032619 | 0.032619 | 0.032619 | 0.0 | 5.93 Comm | 0.013514 | 0.013514 | 0.013514 | 0.0 | 2.46 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.08 Other | | 0.05319 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1340193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340193 -388.86217 -388.86217 134.20596 163.39954 -96.408604 335.62695 -388.86217 0 1340200 -388.86309 -388.86309 33.014446 22.731421 29.367965 46.943952 -388.86309 0 1340300 -388.86379 -388.86379 -2.8001532 -2.326927 -4.3882502 -1.6852825 -388.86379 0 1340400 -388.86379 -388.86379 0.066577659 -1.5242571 0.63966684 1.0843233 -388.86379 0 1340500 -388.86379 -388.86379 0.18414109 0.71500946 -1.1068562 0.94427004 -388.86379 0 1340600 -388.8638 -388.8638 0.13918214 0.49932803 -0.11028957 0.028507964 -388.8638 0 1340700 -388.8638 -388.8638 -0.031977203 -0.030582714 -0.025316259 -0.040032634 -388.8638 0 1340800 -388.8638 -388.8638 -0.01529171 -0.01155208 -0.022116493 -0.012206558 -388.8638 0 1340900 -388.8638 -388.8638 0.0012803956 0.0013162085 0.0012928654 0.001232113 -388.8638 0 1341000 -388.8638 -388.8638 6.154522e-08 8.4135258e-07 -1.2263363e-06 5.6961934e-07 -388.8638 0 1341080 -388.8638 -388.8638 6.6396702e-09 6.8916304e-09 -2.0496291e-08 3.3523672e-08 -388.8638 0 Loop time of 0.826716 on 1 procs for 887 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 = -388.862166347 -388.863795382 -388.863795382 Force two-norm initial, final = 0.478714 4.85739e-11 Force max component initial, final = 0.404665 4.04148e-11 Final line search alpha, max atom move = 1 4.04148e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63953 | 0.63953 | 0.63953 | 0.0 | 77.36 Neigh | 0.039021 | 0.039021 | 0.039021 | 0.0 | 4.72 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 3.54 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.11 Other | | 0.1178 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341080 -388.82566 -388.82566 55.014658 24.512422 -95.205013 235.73657 -388.82566 0 1341100 -388.82623 -388.82623 -2.0868057 -5.1313251 -3.5480568 2.4189649 -388.82623 0 1341200 -388.82635 -388.82635 -4.7402594 -3.9070259 -3.4477155 -6.8660368 -388.82635 0 1341300 -388.82635 -388.82635 -0.5148464 -0.012851945 -0.21645822 -1.315229 -388.82635 0 1341400 -388.82636 -388.82636 -1.0715892 -1.3977817 -0.87393752 -0.94304847 -388.82636 0 1341500 -388.82636 -388.82636 0.12500296 0.11316504 0.21033986 0.051503981 -388.82636 0 1341600 -388.82636 -388.82636 -0.00010945325 -0.0010496796 0.00094416495 -0.00022284509 -388.82636 0 1341700 -388.82636 -388.82636 -6.7005396e-05 -6.6891445e-05 -7.403449e-05 -6.0090252e-05 -388.82636 0 1341800 -388.82636 -388.82636 -7.2465237e-08 3.2435842e-07 -1.0522749e-07 -4.3652664e-07 -388.82636 0 1341900 -388.82636 -388.82636 -3.9182328e-09 -2.0902519e-08 1.1067044e-08 -1.9192228e-09 -388.82636 0 1342000 -388.82636 -388.82636 1.5638603e-09 9.5994954e-09 -4.2945631e-09 -6.1335144e-10 -388.82636 0 1342059 -388.82636 -388.82636 -3.8780319e-11 -5.29218e-12 -5.0542476e-10 3.9437599e-10 -388.82636 0 Loop time of 0.71473 on 1 procs for 979 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 = -388.82566224 -388.826355297 -388.826355297 Force two-norm initial, final = 0.314606 1.79512e-12 Force max component initial, final = 0.284312 6.09809e-13 Final line search alpha, max atom move = 1 6.09809e-13 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60023 | 0.60023 | 0.60023 | 0.0 | 83.98 Neigh | 0.02337 | 0.02337 | 0.02337 | 0.0 | 3.27 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 3.18 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.12 Other | | 0.06741 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1342059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342059 -388.80245 -388.80245 28.219174 -54.945211 -64.703103 204.30584 -388.80245 0 1342100 -388.80281 -388.80281 -0.36843815 -2.8115115 4.6039055 -2.8977085 -388.80281 0 1342200 -388.80283 -388.80283 0.54441143 0.42688282 0.63611788 0.57023358 -388.80283 0 1342300 -388.80283 -388.80283 0.89749265 1.3501929 1.5348082 -0.19252314 -388.80283 0 1342400 -388.80283 -388.80283 0.65092722 0.97325837 0.50841122 0.47111207 -388.80283 0 1342500 -388.80283 -388.80283 0.16797825 0.20583477 0.037747414 0.26035255 -388.80283 0 1342600 -388.80283 -388.80283 0.00037433666 -3.0326381e-06 0.00052687645 0.00059916616 -388.80283 0 1342700 -388.80283 -388.80283 6.5227554e-05 -0.0004239464 0.00036670737 0.00025292169 -388.80283 0 1342800 -388.80283 -388.80283 -1.211449e-06 -6.6348771e-06 -6.0631656e-06 9.0636956e-06 -388.80283 0 1342900 -388.80283 -388.80283 -4.3836432e-08 -4.9402597e-08 -4.8262734e-08 -3.3843966e-08 -388.80283 0 1342992 -388.80283 -388.80283 5.7874698e-09 6.0846196e-09 6.2795592e-09 4.9982304e-09 -388.80283 0 Loop time of 0.692312 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802453296 -388.802834763 -388.802834763 Force two-norm initial, final = 0.269151 1.46933e-11 Force max component initial, final = 0.246447 7.57676e-12 Final line search alpha, max atom move = 1 7.57676e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58602 | 0.58602 | 0.58602 | 0.0 | 84.65 Neigh | 0.01548 | 0.01548 | 0.01548 | 0.0 | 2.24 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 3.17 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.06784 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1342992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342992 -388.79634 -388.79634 70.085156 13.431758 -13.867003 210.69071 -388.79634 0 1343000 -388.79648 -388.79648 -0.43565405 -8.0633653 -6.8500275 13.606431 -388.79648 0 1343100 -388.79665 -388.79665 1.7591283 5.389096 0.3178939 -0.42960504 -388.79665 0 1343200 -388.79665 -388.79665 0.38777166 0.12185406 0.6745611 0.36689981 -388.79665 0 1343300 -388.79665 -388.79665 0.14500852 0.22634833 0.37054859 -0.16187136 -388.79665 0 1343400 -388.79665 -388.79665 0.13623281 0.11949854 0.12721079 0.16198911 -388.79665 0 1343500 -388.79665 -388.79665 0.059463245 0.054157017 0.046045385 0.078187334 -388.79665 0 1343600 -388.79665 -388.79665 0.07624505 0.073302121 0.063466631 0.091966397 -388.79665 0 1343700 -388.79665 -388.79665 0.57026973 0.84575281 0.63309719 0.2319592 -388.79665 0 1343800 -388.79665 -388.79665 -0.00040123967 -0.01498506 0.0012777012 0.012503639 -388.79665 0 1343888 -388.79665 -388.79665 3.6569049e-06 1.1639663e-05 -1.7416914e-07 -4.9477966e-07 -388.79665 0 Loop time of 0.640413 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 = -388.796336413 -388.796652209 -388.796652209 Force two-norm initial, final = 0.256534 2.9807e-08 Force max component initial, final = 0.25418 1.40449e-08 Final line search alpha, max atom move = 1 1.40449e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53548 | 0.53548 | 0.53548 | 0.0 | 83.61 Neigh | 0.019709 | 0.019709 | 0.019709 | 0.0 | 3.08 Comm | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.06309 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 55 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 : 1343888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343888 -388.80866 -388.80866 150.37692 159.9784 46.498348 244.654 -388.80866 0 1343900 -388.80891 -388.80891 41.491184 56.320254 6.1952021 61.958096 -388.80891 0 1344000 -388.80905 -388.80905 0.75782148 -2.5087533 3.5045085 1.2777091 -388.80905 0 1344100 -388.80905 -388.80905 0.021860397 -0.12983319 -0.70132055 0.89673494 -388.80905 0 1344200 -388.80905 -388.80905 0.2308981 0.69245807 0.18730538 -0.18706915 -388.80905 0 1344300 -388.80905 -388.80905 0.016616505 0.015102092 0.018106703 0.016640721 -388.80905 0 1344400 -388.80905 -388.80905 0.00025816406 -2.4249336e-05 -0.0002617166 0.0010604581 -388.80905 0 1344500 -388.80905 -388.80905 0.00035012196 0.00034260198 0.00033064591 0.00037711799 -388.80905 0 1344516 -388.80905 -388.80905 8.4598765e-05 0.00014018761 0.00013025646 -1.6647766e-05 -388.80905 0 Loop time of 0.43492 on 1 procs for 628 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 = -388.808659973 -388.809052109 -388.809052109 Force two-norm initial, final = 0.358266 2.32755e-07 Force max component initial, final = 0.295201 1.69176e-07 Final line search alpha, max atom move = 1 1.69176e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3646 | 0.3646 | 0.3646 | 0.0 | 83.83 Neigh | 0.014187 | 0.014187 | 0.014187 | 0.0 | 3.26 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 3.39 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.04074 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15449 Ave neighs/atom = 133.181 Neighbor list builds = 39 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 : 1344516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344516 -388.8359 -388.8359 115.49852 113.73932 81.323822 151.43243 -388.8359 0 1344600 -388.83603 -388.83603 6.5218083 15.369809 5.639428 -1.4438118 -388.83603 0 1344700 -388.83603 -388.83603 -0.0085816746 -0.018188124 0.060882031 -0.068438931 -388.83603 0 1344800 -388.83603 -388.83603 -0.00085032005 -0.00096661308 -0.00083307896 -0.00075126812 -388.83603 0 1344900 -388.83603 -388.83603 9.2578219e-05 3.2429525e-05 3.2996915e-05 0.00021230822 -388.83603 0 1345000 -388.83603 -388.83603 2.7086411e-08 3.9527479e-08 -2.4340835e-08 6.607259e-08 -388.83603 0 1345044 -388.83603 -388.83603 -5.2922283e-09 -9.9993714e-09 1.1783974e-09 -7.055711e-09 -388.83603 0 Loop time of 0.382113 on 1 procs for 528 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 = -388.835899363 -388.836030648 -388.836030648 Force two-norm initial, final = 0.2502 1.53337e-11 Force max component initial, final = 0.182768 1.20699e-11 Final line search alpha, max atom move = 1 1.20699e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31606 | 0.31606 | 0.31606 | 0.0 | 82.71 Neigh | 0.016618 | 0.016618 | 0.016618 | 0.0 | 4.35 Comm | 0.013161 | 0.013161 | 0.013161 | 0.0 | 3.44 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.11 Other | | 0.03575 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 1345044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345044 -388.87208 -388.87208 12.693031 -53.81186 90.332319 1.5586357 -388.87208 0 1345100 -388.87232 -388.87232 0.43331044 -1.8793834 0.9798245 2.1994903 -388.87232 0 1345200 -388.87232 -388.87232 -0.23429715 -0.24783011 -0.26284896 -0.19221239 -388.87232 0 1345300 -388.87232 -388.87232 0.006786276 0.028003795 0.0068249745 -0.014469942 -388.87232 0 1345400 -388.87232 -388.87232 -0.00039091735 -0.0014398561 0.0011228436 -0.00085573961 -388.87232 0 1345500 -388.87232 -388.87232 1.4431887e-07 -7.0443664e-05 2.6744327e-05 4.4132294e-05 -388.87232 0 1345600 -388.87232 -388.87232 6.8070627e-09 2.0039085e-08 -1.7548206e-08 1.793031e-08 -388.87232 0 1345700 -388.87232 -388.87232 2.1500583e-09 2.8626584e-09 1.8126144e-09 1.7749021e-09 -388.87232 0 1345740 -388.87232 -388.87232 1.6824018e-09 -2.9557594e-09 3.3363117e-09 4.6666531e-09 -388.87232 0 Loop time of 0.48805 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872078033 -388.872323914 -388.872323914 Force two-norm initial, final = 0.139596 8.34226e-12 Force max component initial, final = 0.109042 5.63322e-12 Final line search alpha, max atom move = 1 5.63322e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41486 | 0.41486 | 0.41486 | 0.0 | 85.00 Neigh | 0.0087929 | 0.0087929 | 0.0087929 | 0.0 | 1.80 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.42 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.04699 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 1345740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345740 -388.91405 -388.91405 -93.466611 -190.01001 88.505141 -178.89496 -388.91405 0 1345800 -388.91514 -388.91514 -23.855001 -22.339044 -23.351272 -25.874687 -388.91514 0 1345900 -388.91514 -388.91514 1.151331 0.77866529 0.89004522 1.7852823 -388.91514 0 1346000 -388.91514 -388.91514 1.743926 2.230308 0.95729764 2.0441724 -388.91514 0 1346100 -388.91514 -388.91514 -0.66916005 -4.0585872 -1.317043 3.36815 -388.91514 0 1346200 -388.91515 -388.91515 -0.030011272 -0.013438065 0.048406123 -0.12500187 -388.91515 0 1346300 -388.91515 -388.91515 0.0034675269 0.003133549 -0.0061345628 0.013403594 -388.91515 0 1346400 -388.91515 -388.91515 -3.4116459e-05 -4.3096357e-05 7.2891809e-05 -0.00013214483 -388.91515 0 1346435 -388.91515 -388.91515 0.00044609814 0.00046885235 0.00023003813 0.00063940392 -388.91515 0 Loop time of 0.484953 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 = -388.914052692 -388.915145573 -388.915145573 Force two-norm initial, final = 0.347425 9.98595e-07 Force max component initial, final = 0.229361 7.71823e-07 Final line search alpha, max atom move = 1 7.71823e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41211 | 0.41211 | 0.41211 | 0.0 | 84.98 Neigh | 0.0093658 | 0.0093658 | 0.0093658 | 0.0 | 1.93 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 3.38 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.04639 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1346435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346435 -388.96359 -388.96359 -164.39209 -230.45229 78.583258 -341.30724 -388.96359 0 1346500 -388.96601 -388.96601 12.560239 12.615697 18.836165 6.2288542 -388.96601 0 1346600 -388.96609 -388.96609 -5.5387222 -7.880405 -2.8553397 -5.8804219 -388.96609 0 1346700 -388.9661 -388.9661 2.7307906 3.5975108 2.4352298 2.1596311 -388.9661 0 1346800 -388.9661 -388.9661 -0.0078111579 -0.4482383 -0.032322033 0.45712686 -388.9661 0 1346900 -388.9661 -388.9661 0.010961942 -0.0010586113 0.0023750315 0.031569404 -388.9661 0 1346944 -388.9661 -388.9661 -0.015584184 -0.031425 -0.015180794 -0.00014675626 -388.9661 0 Loop time of 0.378899 on 1 procs for 509 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 = -388.963588785 -388.966099355 -388.966099355 Force two-norm initial, final = 0.525333 4.22619e-05 Force max component initial, final = 0.411904 3.79221e-05 Final line search alpha, max atom move = 1 3.79221e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29212 | 0.29212 | 0.29212 | 0.0 | 77.10 Neigh | 0.039919 | 0.039919 | 0.039919 | 0.0 | 10.54 Comm | 0.013929 | 0.013929 | 0.013929 | 0.0 | 3.68 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.11 Other | | 0.03244 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 109 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 : 1346944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346944 -389.02376 -389.02376 -173.08986 -168.81937 67.319639 -417.76984 -389.02376 0 1347000 -389.02707 -389.02707 -1.0691354 -6.2391039 2.016934 1.0147639 -389.02707 0 1347100 -389.02716 -389.02716 -1.9395147 -2.7886962 -2.9310765 -0.098771385 -389.02716 0 1347200 -389.02716 -389.02716 -0.58283379 -0.56362321 -0.65519096 -0.52968719 -389.02716 0 1347300 -389.02716 -389.02716 -0.0067726932 -0.038958487 0.026223641 -0.0075832331 -389.02716 0 1347400 -389.02716 -389.02716 0.013080767 0.081376893 -0.014005178 -0.028129413 -389.02716 0 1347500 -389.02716 -389.02716 4.655194e-05 0.0001447987 2.8282785e-05 -3.342566e-05 -389.02716 0 1347600 -389.02716 -389.02716 4.83822e-05 2.8776792e-05 0.00016939399 -5.3024181e-05 -389.02716 0 1347700 -389.02716 -389.02716 -1.9203085e-08 1.4999073e-07 -2.8359649e-08 -1.7924033e-07 -389.02716 0 1347797 -389.02716 -389.02716 1.3263846e-08 8.4657363e-09 2.2034345e-08 9.2914564e-09 -389.02716 0 Loop time of 0.631247 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023764709 -389.027156764 -389.027156764 Force two-norm initial, final = 0.574272 3.43412e-11 Force max component initial, final = 0.504007 2.65653e-11 Final line search alpha, max atom move = 1 2.65653e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52166 | 0.52166 | 0.52166 | 0.0 | 82.64 Neigh | 0.027098 | 0.027098 | 0.027098 | 0.0 | 4.29 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 3.44 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.05988 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1347797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347797 -389.09356 -389.09356 -168.93172 -97.637005 53.739346 -462.89751 -389.09356 0 1347800 -389.09443 -389.09443 547.50965 530.59326 228.99463 882.94106 -389.09443 0 1347900 -389.09751 -389.09751 7.3979014 10.864831 12.55857 -1.2296959 -389.09751 0 1348000 -389.09754 -389.09754 0.92154765 0.68145111 1.0452903 1.0379015 -389.09754 0 1348100 -389.09754 -389.09754 -0.67705454 -0.57891336 -1.5245282 0.072277953 -389.09754 0 1348200 -389.09754 -389.09754 0.035496668 -0.011805755 0.026227778 0.092067981 -389.09754 0 1348300 -389.09754 -389.09754 -0.0044428478 -0.0019832173 -0.0055160514 -0.0058292746 -389.09754 0 1348400 -389.09754 -389.09754 -0.00010236819 3.9884185e-05 -0.00026393111 -8.3057648e-05 -389.09754 0 1348500 -389.09754 -389.09754 -1.0158216e-07 -8.284587e-07 1.5459218e-07 3.6912004e-07 -389.09754 0 1348600 -389.09754 -389.09754 -5.0013104e-09 -7.8647239e-09 -1.4564853e-09 -5.6827219e-09 -389.09754 0 1348700 -389.09754 -389.09754 -7.1922799e-09 -3.3830837e-08 -1.261536e-09 1.3515533e-08 -389.09754 0 1348800 -389.09754 -389.09754 -7.3895678e-09 -8.2759191e-09 -1.7651052e-08 3.7582676e-09 -389.09754 0 1348841 -389.09754 -389.09754 3.4390615e-09 4.1135485e-09 5.2660397e-09 9.3759637e-10 -389.09754 0 Loop time of 0.83251 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093560409 -389.097536325 -389.097536325 Force two-norm initial, final = 0.603567 1.04947e-11 Force max component initial, final = 0.558254 6.34724e-12 Final line search alpha, max atom move = 1 6.34724e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68261 | 0.68261 | 0.68261 | 0.0 | 81.99 Neigh | 0.037582 | 0.037582 | 0.037582 | 0.0 | 4.51 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 3.48 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.12 Other | | 0.08211 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1348841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348841 -389.16863 -389.16863 -148.46322 -18.976232 40.997218 -467.41065 -389.16863 0 1348900 -389.17206 -389.17206 -61.052317 -78.430381 -57.838467 -46.888103 -389.17206 0 1349000 -389.17227 -389.17227 -4.5479441 -3.2191691 -5.4824839 -4.9421795 -389.17227 0 1349100 -389.17228 -389.17228 3.8787425 3.5307462 5.7805899 2.3248916 -389.17228 0 1349200 -389.17228 -389.17228 0.015373004 0.11823601 0.32605363 -0.39817063 -389.17228 0 1349300 -389.17228 -389.17228 0.026842377 0.021511444 0.034459297 0.024556391 -389.17228 0 1349366 -389.17228 -389.17228 0.00086339566 0.00035874507 0.001912454 0.00031898797 -389.17228 0 Loop time of 0.45364 on 1 procs for 525 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 = -389.168627579 -389.17227974 -389.17227974 Force two-norm initial, final = 0.594611 4.64655e-06 Force max component initial, final = 0.56352 2.30469e-06 Final line search alpha, max atom move = 1 2.30469e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3275 | 0.3275 | 0.3275 | 0.0 | 72.19 Neigh | 0.067685 | 0.067685 | 0.067685 | 0.0 | 14.92 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 3.84 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.04047 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1349366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349366 -389.24042 -389.24042 -120.95554 46.539211 40.945919 -450.35176 -389.24042 0 1349400 -389.24301 -389.24301 -16.358765 15.755596 18.188857 -83.020748 -389.24301 0 1349500 -389.24328 -389.24328 0.88633301 -0.6606658 -1.8268374 5.1465022 -389.24328 0 1349600 -389.24329 -389.24329 -0.95212815 -0.3627929 -0.13882611 -2.3547654 -389.24329 0 1349700 -389.24329 -389.24329 0.40925624 0.88980175 0.9172817 -0.57931473 -389.24329 0 1349800 -389.24329 -389.24329 -0.31993682 -0.62047087 -0.19278467 -0.14655492 -389.24329 0 1349900 -389.24329 -389.24329 0.0048461124 0.013543996 0.00083553066 0.00015881103 -389.24329 0 1350000 -389.24329 -389.24329 0.00013594689 9.5729918e-05 0.00030450438 7.6063777e-06 -389.24329 0 1350100 -389.24329 -389.24329 3.8911968e-08 3.7556311e-06 6.1369716e-07 -4.2525923e-06 -389.24329 0 1350187 -389.24329 -389.24329 2.1477248e-08 -7.4639548e-09 6.028587e-08 1.160983e-08 -389.24329 0 Loop time of 0.664097 on 1 procs for 821 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 = -389.240419425 -389.243287774 -389.243287774 Force two-norm initial, final = 0.570066 8.24342e-11 Force max component initial, final = 0.54282 7.2639e-11 Final line search alpha, max atom move = 1 7.2639e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52489 | 0.52489 | 0.52489 | 0.0 | 79.04 Neigh | 0.052176 | 0.052176 | 0.052176 | 0.0 | 7.86 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 3.46 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.11 Other | | 0.06313 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 130 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 : 1350187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350187 -389.30114 -389.30114 -105.33103 77.735921 24.714529 -418.44352 -389.30114 0 1350200 -389.30275 -389.30275 8.1137823 3.764911 5.6709688 14.905467 -389.30275 0 1350300 -389.30319 -389.30319 1.5706424 1.680463 1.4962831 1.535181 -389.30319 0 1350400 -389.3032 -389.3032 -0.31780714 -0.48345558 -0.34655788 -0.12340796 -389.3032 0 1350500 -389.3032 -389.3032 0.49474747 0.47233492 0.4796529 0.53225458 -389.3032 0 1350600 -389.3032 -389.3032 -0.050605521 -0.14896304 0.01630354 -0.019157063 -389.3032 0 1350700 -389.3032 -389.3032 0.00050740232 0.003005293 -0.001047098 -0.0004359881 -389.3032 0 1350800 -389.3032 -389.3032 -2.9868891e-06 -3.6136608e-06 -2.1290294e-05 1.5943288e-05 -389.3032 0 1350900 -389.3032 -389.3032 1.9808245e-07 1.9667737e-07 2.0058249e-07 1.9698748e-07 -389.3032 0 1351000 -389.3032 -389.3032 -2.9782752e-09 -2.7464774e-09 -2.0373629e-09 -4.1509852e-09 -389.3032 0 1351050 -389.3032 -389.3032 -1.8238171e-09 6.0356746e-09 1.7258012e-09 -1.3232927e-08 -389.3032 0 Loop time of 0.638161 on 1 procs for 863 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 = -389.301138502 -389.303197278 -389.303197278 Force two-norm initial, final = 0.528613 1.91958e-11 Force max component initial, final = 0.504266 1.59531e-11 Final line search alpha, max atom move = 1 1.59531e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52058 | 0.52058 | 0.52058 | 0.0 | 81.57 Neigh | 0.035397 | 0.035397 | 0.035397 | 0.0 | 5.55 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 3.32 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.11 Other | | 0.06009 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1351050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351050 -389.3451 -389.3451 -104.31881 54.941191 -4.2646877 -363.63295 -389.3451 0 1351100 -389.34634 -389.34634 -5.0593027 -5.5234623 -5.6163166 -4.0381292 -389.34634 0 1351200 -389.3464 -389.3464 0.25923532 0.87496553 -1.107527 1.0102674 -389.3464 0 1351300 -389.3464 -389.3464 -0.046369283 -0.20113449 0.22242071 -0.16039407 -389.3464 0 1351400 -389.3464 -389.3464 -0.028178137 -0.066848161 0.0082962786 -0.02598253 -389.3464 0 1351425 -389.3464 -389.3464 0.0015569957 0.044498855 -0.0009998454 -0.038828022 -389.3464 0 Loop time of 0.27951 on 1 procs for 375 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345098935 -389.346395999 -389.346395999 Force two-norm initial, final = 0.451815 9.99049e-05 Force max component initial, final = 0.438145 5.35962e-05 Final line search alpha, max atom move = 1 5.35962e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22201 | 0.22201 | 0.22201 | 0.0 | 79.43 Neigh | 0.022212 | 0.022212 | 0.022212 | 0.0 | 7.95 Comm | 0.0095186 | 0.0095186 | 0.0095186 | 0.0 | 3.41 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.11 Other | | 0.02539 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1351425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351425 -389.36966 -389.36966 -106.18415 -0.14099582 -34.733026 -283.67842 -389.36966 0 1351500 -389.37028 -389.37028 -4.2510446 -13.671138 2.5587903 -1.6407859 -389.37028 0 1351600 -389.37029 -389.37029 -0.11811354 -0.11815147 -0.10745074 -0.12873841 -389.37029 0 1351700 -389.37029 -389.37029 -0.30995823 -0.23763272 -0.44564553 -0.24659643 -389.37029 0 1351800 -389.37029 -389.37029 0.08607527 0.079462671 0.095384261 0.083378878 -389.37029 0 1351900 -389.37029 -389.37029 5.2814692e-06 -3.7603728e-06 1.7842019e-06 1.7820578e-05 -389.37029 0 1352000 -389.37029 -389.37029 1.1604628e-07 -1.8328193e-07 2.203863e-07 3.1103446e-07 -389.37029 0 1352100 -389.37029 -389.37029 -2.4645486e-08 -1.092531e-08 -3.3223352e-08 -2.9787795e-08 -389.37029 0 1352169 -389.37029 -389.37029 -2.5344516e-09 -1.6285366e-09 2.0580675e-09 -8.0328856e-09 -389.37029 0 Loop time of 0.537073 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36966419 -389.370288813 -389.370288813 Force two-norm initial, final = 0.347927 1.10925e-11 Force max component initial, final = 0.341753 9.67934e-12 Final line search alpha, max atom move = 1 9.67934e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44767 | 0.44767 | 0.44767 | 0.0 | 83.35 Neigh | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.64 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 3.31 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.11 Other | | 0.05136 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1352169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352169 -389.37373 -389.37373 -101.37118 -48.35442 -63.326912 -192.43222 -389.37373 0 1352200 -389.37388 -389.37388 8.2685195 5.8579519 9.279819 9.6677876 -389.37388 0 1352300 -389.37392 -389.37392 1.3646661 11.596126 3.5681044 -11.070232 -389.37392 0 1352400 -389.37393 -389.37393 0.050462366 -0.1143346 -0.10357825 0.36929995 -389.37393 0 1352500 -389.37393 -389.37393 -0.074498294 -0.20684355 -0.10211636 0.085465028 -389.37393 0 1352600 -389.37393 -389.37393 -2.338556e-05 -0.0004072295 0.00013928131 0.00019779152 -389.37393 0 1352700 -389.37393 -389.37393 -7.987142e-07 -2.049921e-06 1.4896587e-06 -1.8358802e-06 -389.37393 0 1352800 -389.37393 -389.37393 -5.6470978e-08 5.32394e-07 -7.1834086e-07 1.6533925e-08 -389.37393 0 1352861 -389.37393 -389.37393 -1.9440785e-08 -2.9413713e-08 -2.0584433e-08 -8.3242101e-09 -389.37393 0 Loop time of 0.563379 on 1 procs for 692 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 = -389.373733571 -389.373926251 -389.373926251 Force two-norm initial, final = 0.251804 4.61008e-11 Force max component initial, final = 0.23179 3.54231e-11 Final line search alpha, max atom move = 1 3.54231e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45477 | 0.45477 | 0.45477 | 0.0 | 80.72 Neigh | 0.038835 | 0.038835 | 0.038835 | 0.0 | 6.89 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.29 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.11 Other | | 0.05047 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1352861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352861 -389.35523 -389.35523 -62.577874 -87.994118 -79.016329 -20.723173 -389.35523 0 1352900 -389.35541 -389.35541 1.5534417 2.1870195 1.8048448 0.66846073 -389.35541 0 1353000 -389.35541 -389.35541 -0.2558618 -0.24509681 -0.1848628 -0.3376258 -389.35541 0 1353100 -389.35541 -389.35541 -0.00153482 -0.0018648958 0.00037417537 -0.0031137394 -389.35541 0 1353200 -389.35541 -389.35541 -0.00014516173 -0.00016698247 -3.5267757e-05 -0.00023323495 -389.35541 0 1353230 -389.35541 -389.35541 7.8418913e-08 1.7490334e-07 -2.0176528e-07 2.6211868e-07 -389.35541 0 Loop time of 0.281471 on 1 procs for 369 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 = -389.355233473 -389.355413808 -389.355413808 Force two-norm initial, final = 0.154819 2.93918e-08 Force max component initial, final = 0.105977 6.16802e-09 Final line search alpha, max atom move = 1 6.16802e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23984 | 0.23984 | 0.23984 | 0.0 | 85.21 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 1.26 Comm | 0.0090456 | 0.0090456 | 0.0090456 | 0.0 | 3.21 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.13 Other | | 0.02858 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353230 -389.31397 -389.31397 -25.647597 -125.81927 -86.525459 135.40194 -389.31397 0 1353300 -389.31474 -389.31474 0.0078005597 -0.072673314 -1.4424836 1.5385586 -389.31474 0 1353400 -389.31474 -389.31474 0.0053636027 -0.010055811 0.0079627016 0.018183918 -389.31474 0 1353500 -389.31474 -389.31474 0.013399662 0.023121321 0.010586887 0.0064907778 -389.31474 0 1353563 -389.31474 -389.31474 0.00080576829 -0.0045953844 -0.0030772614 0.010089951 -389.31474 0 Loop time of 0.265733 on 1 procs for 333 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 = -389.313966988 -389.314741659 -389.314741659 Force two-norm initial, final = 0.267665 1.64629e-05 Force max component initial, final = 0.163061 1.21481e-05 Final line search alpha, max atom move = 1 1.21481e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21989 | 0.21989 | 0.21989 | 0.0 | 82.75 Neigh | 0.010233 | 0.010233 | 0.010233 | 0.0 | 3.85 Comm | 0.0087602 | 0.0087602 | 0.0087602 | 0.0 | 3.30 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.12 Other | | 0.02646 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353563 -389.25405 -389.25405 21.728643 -107.64014 -77.742597 250.56867 -389.25405 0 1353600 -389.25568 -389.25568 -25.461469 -18.971298 -42.017192 -15.395915 -389.25568 0 1353700 -389.25571 -389.25571 0.021855789 -0.0015352348 0.20708251 -0.13997991 -389.25571 0 1353800 -389.25571 -389.25571 0.016973454 0.055655943 0.032341289 -0.037076868 -389.25571 0 1353900 -389.25571 -389.25571 0.014683568 0.023743879 0.013502821 0.0068040042 -389.25571 0 1354000 -389.25571 -389.25571 -7.6861861e-06 -0.0004431435 0.00048563799 -6.5553053e-05 -389.25571 0 1354022 -389.25571 -389.25571 -0.00047106921 -0.00074787976 -0.00064662395 -1.8703919e-05 -389.25571 0 Loop time of 0.357976 on 1 procs for 459 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 = -389.254049267 -389.255706132 -389.255706132 Force two-norm initial, final = 0.374061 1.21437e-06 Force max component initial, final = 0.301744 9.00827e-07 Final line search alpha, max atom move = 1 9.00827e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.293 | 0.293 | 0.293 | 0.0 | 81.85 Neigh | 0.016317 | 0.016317 | 0.016317 | 0.0 | 4.56 Comm | 0.01222 | 0.01222 | 0.01222 | 0.0 | 3.41 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.03589 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1354022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354022 -389.18203 -389.18203 52.228727 -90.54382 -59.416741 306.64674 -389.18203 0 1354100 -389.18445 -389.18445 -3.631161 -7.0145794 -5.2354893 1.3565858 -389.18445 0 1354200 -389.18445 -389.18445 -0.14340299 -0.12741246 -0.42381382 0.12101731 -389.18445 0 1354300 -389.18445 -389.18445 -0.24645159 -0.40019086 -0.24883923 -0.09032467 -389.18445 0 1354400 -389.18445 -389.18445 -0.039730117 -0.031429066 -0.048553044 -0.03920824 -389.18445 0 1354500 -389.18445 -389.18445 -0.00020763434 -0.0002189871 -0.00024762473 -0.00015629119 -389.18445 0 1354600 -389.18445 -389.18445 -2.3906734e-07 -3.5320186e-07 -5.714421e-08 -3.0685593e-07 -389.18445 0 1354700 -389.18445 -389.18445 -5.9439642e-11 6.6271143e-09 9.9574243e-10 -7.8011757e-09 -389.18445 0 1354800 -389.18445 -389.18445 -1.8140093e-09 -2.3590622e-09 -2.9803662e-09 -1.0259942e-10 -389.18445 0 1354805 -389.18445 -389.18445 -1.2850367e-09 -1.0987235e-09 -2.2116339e-09 -5.4475263e-10 -389.18445 0 Loop time of 0.596386 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 = -389.182031481 -389.184452418 -389.184452418 Force two-norm initial, final = 0.433303 5.72918e-12 Force max component initial, final = 0.369287 2.6638e-12 Final line search alpha, max atom move = 1 2.6638e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49997 | 0.49997 | 0.49997 | 0.0 | 83.83 Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 2.82 Comm | 0.019376 | 0.019376 | 0.019376 | 0.0 | 3.25 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.12 Other | | 0.05934 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354805 -389.10537 -389.10537 82.813685 -42.912655 -55.186025 346.53973 -389.10537 0 1354900 -389.1083 -389.1083 -0.45063731 -2.984042 7.3297921 -5.697662 -389.1083 0 1355000 -389.1083 -389.1083 1.4609419 1.4382156 1.2574693 1.6871409 -389.1083 0 1355100 -389.1083 -389.1083 0.13512581 0.065280249 0.18542008 0.15467711 -389.1083 0 1355200 -389.1083 -389.1083 -0.16232948 -0.47898037 -0.11657123 0.10856315 -389.1083 0 1355300 -389.1083 -389.1083 0.00058239732 -0.00081695462 0.00035713128 0.0022070153 -389.1083 0 1355400 -389.1083 -389.1083 -0.0017939877 1.6331908e-06 -0.0028423424 -0.0025412539 -389.1083 0 1355500 -389.1083 -389.1083 0.00036030712 0.00030640003 0.00038570276 0.00038881856 -389.1083 0 1355600 -389.1083 -389.1083 -1.4914113e-07 5.4567924e-07 4.4077286e-07 -1.4338755e-06 -389.1083 0 1355678 -389.1083 -389.1083 2.8630819e-09 2.9207776e-09 4.6462857e-09 1.0221824e-09 -389.1083 0 Loop time of 0.929715 on 1 procs for 873 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 = -389.105373753 -389.108298036 -389.108298036 Force two-norm initial, final = 0.471248 1.11141e-11 Force max component initial, final = 0.417363 5.59721e-12 Final line search alpha, max atom move = 1 5.59721e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77111 | 0.77111 | 0.77111 | 0.0 | 82.94 Neigh | 0.049334 | 0.049334 | 0.049334 | 0.0 | 5.31 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 3.85 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.0724 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355678 -389.16295 -389.16295 -136.65022 -0.95365 -66.355501 -342.64151 -389.16295 0 1355700 -389.16441 -389.16441 -15.621325 -23.870337 -18.242386 -4.7512519 -389.16441 0 1355800 -389.16455 -389.16455 0.070442775 0.08986058 0.070847416 0.050620327 -389.16455 0 1355900 -389.16455 -389.16455 0.020478089 0.030371321 0.014824108 0.016238839 -389.16455 0 1356000 -389.16455 -389.16455 0.060673982 0.052137923 -0.083433732 0.21331775 -389.16455 0 1356100 -389.16455 -389.16455 0.000138346 -0.0028829846 0.0057100401 -0.0024120174 -389.16455 0 1356200 -389.16455 -389.16455 -0.0001534155 -0.00014929627 -0.00015350297 -0.00015744727 -389.16455 0 1356300 -389.16455 -389.16455 -1.649766e-07 -1.9293616e-07 -1.9059425e-07 -1.113994e-07 -389.16455 0 1356395 -389.16455 -389.16455 -7.5275399e-09 6.6631783e-09 4.9715511e-09 -3.4217349e-08 -389.16455 0 Loop time of 0.575274 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.162950873 -389.164545887 -389.164545887 Force two-norm initial, final = 0.439047 4.28954e-11 Force max component initial, final = 0.412726 4.12214e-11 Final line search alpha, max atom move = 1 4.12214e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47409 | 0.47409 | 0.47409 | 0.0 | 82.41 Neigh | 0.024086 | 0.024086 | 0.024086 | 0.0 | 4.19 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 3.33 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.05709 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1356395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356395 -389.09094 -389.09094 120.85798 44.491584 -62.838139 380.92049 -389.09094 0 1356400 -389.09312 -389.09312 -120.73172 -76.224214 -99.95332 -186.01762 -389.09312 0 1356500 -389.09381 -389.09381 -8.9740015 -13.503786 -7.9865365 -5.4316813 -389.09381 0 1356600 -389.09381 -389.09381 0.10814873 0.59627634 -0.11059292 -0.16123723 -389.09381 0 1356700 -389.09381 -389.09381 -0.61458308 -0.36618724 -0.68678114 -0.79078086 -389.09381 0 1356800 -389.09381 -389.09381 -0.00026546886 0.0055231846 -0.006561159 0.00024156781 -389.09381 0 1356900 -389.09381 -389.09381 -0.00018546197 -0.00019495618 -0.00021450442 -0.00014692532 -389.09381 0 1357000 -389.09381 -389.09381 7.4866489e-08 1.2205756e-07 2.4909266e-08 7.7632643e-08 -389.09381 0 1357100 -389.09381 -389.09381 -5.5431958e-09 -1.7525844e-08 4.1755646e-09 -3.2793078e-09 -389.09381 0 1357123 -389.09381 -389.09381 1.8931538e-09 4.6597497e-09 -9.5186034e-10 1.971572e-09 -389.09381 0 Loop time of 0.652513 on 1 procs for 728 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 = -389.090939736 -389.093812709 -389.093812709 Force two-norm initial, final = 0.505715 8.38924e-12 Force max component initial, final = 0.458741 5.6127e-12 Final line search alpha, max atom move = 1 5.6127e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53773 | 0.53773 | 0.53773 | 0.0 | 82.41 Neigh | 0.027865 | 0.027865 | 0.027865 | 0.0 | 4.27 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 3.22 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.06491 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1357123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357123 -389.02725 -389.02725 156.90677 140.34614 -75.997308 406.37147 -389.02725 0 1357200 -389.02983 -389.02983 0.073396251 2.404151 -1.1681688 -1.0157935 -389.02983 0 1357300 -389.02986 -389.02986 0.45081348 0.72479283 0.43009152 0.19755608 -389.02986 0 1357400 -389.02986 -389.02986 0.14751447 0.012959641 0.17147803 0.25810572 -389.02986 0 1357500 -389.02986 -389.02986 0.29481268 0.24165047 0.32300343 0.31978413 -389.02986 0 1357600 -389.02986 -389.02986 -0.00050133932 -0.00057966035 -0.0010752417 0.00015088412 -389.02986 0 1357700 -389.02986 -389.02986 6.4014424e-06 5.9196149e-05 2.1446822e-06 -4.2136504e-05 -389.02986 0 1357711 -389.02986 -389.02986 -0.00079434004 -0.00059408071 -0.00081655233 -0.00097238706 -389.02986 0 Loop time of 0.478833 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027251978 -389.02985581 -389.02985581 Force two-norm initial, final = 0.552413 1.69395e-06 Force max component initial, final = 0.489491 1.17113e-06 Final line search alpha, max atom move = 1 1.17113e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38283 | 0.38283 | 0.38283 | 0.0 | 79.95 Neigh | 0.032424 | 0.032424 | 0.032424 | 0.0 | 6.77 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 3.45 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.12 Other | | 0.04634 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1357711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357711 -388.97408 -388.97408 154.06979 169.65985 -79.045088 371.5946 -388.97408 0 1357800 -388.97587 -388.97587 -6.0495013 -11.61996 -0.31328717 -6.2152568 -388.97587 0 1357900 -388.97589 -388.97589 -0.84487182 -0.43839561 -1.547983 -0.5482368 -388.97589 0 1358000 -388.97589 -388.97589 0.00079141098 -0.0055662019 0.0024953821 0.0054450528 -388.97589 0 1358100 -388.97589 -388.97589 -0.00032367546 -0.00035054474 -0.00030641172 -0.00031406993 -388.97589 0 1358200 -388.97589 -388.97589 6.0499626e-07 5.6982209e-07 6.7117101e-07 5.7399569e-07 -388.97589 0 1358246 -388.97589 -388.97589 6.3275108e-09 1.1435894e-08 -6.5129285e-09 1.4059567e-08 -388.97589 0 Loop time of 0.847918 on 1 procs for 535 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 = -388.97408094 -388.975891778 -388.975891778 Force two-norm initial, final = 0.517614 2.66031e-11 Force max component initial, final = 0.447726 1.69382e-11 Final line search alpha, max atom move = 1 1.69382e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66153 | 0.66153 | 0.66153 | 0.0 | 78.02 Neigh | 0.03358 | 0.03358 | 0.03358 | 0.0 | 3.96 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.99 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.08 Other | | 0.1267 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1358246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358246 -388.93203 -388.93203 107.27425 96.237874 -69.102285 294.68715 -388.93203 0 1358300 -388.93294 -388.93294 -11.109207 10.274967 -38.02087 -5.5817185 -388.93294 0 1358400 -388.93297 -388.93297 -0.35642066 0.11570418 -0.83387588 -0.35109029 -388.93297 0 1358500 -388.93297 -388.93297 0.031662267 -0.0050570249 0.07771626 0.022327567 -388.93297 0 1358600 -388.93297 -388.93297 1.357302e-05 -9.9356029e-06 2.6221644e-05 2.4433018e-05 -388.93297 0 1358700 -388.93297 -388.93297 -6.4298376e-07 -6.3727933e-07 -6.415438e-07 -6.5012815e-07 -388.93297 0 1358747 -388.93297 -388.93297 5.6794539e-09 3.8745294e-08 1.9095506e-08 -4.0802438e-08 -388.93297 0 Loop time of 0.612943 on 1 procs for 501 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 = -388.932028424 -388.932969129 -388.932969129 Force two-norm initial, final = 0.391602 7.57884e-11 Force max component initial, final = 0.355161 4.91694e-11 Final line search alpha, max atom move = 1 4.91694e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45909 | 0.45909 | 0.45909 | 0.0 | 74.90 Neigh | 0.050471 | 0.050471 | 0.050471 | 0.0 | 8.23 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 4.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.09 Other | | 0.07221 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1358747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358747 -388.90247 -388.90247 56.40706 -11.586279 -45.304261 226.11172 -388.90247 0 1358800 -388.90284 -388.90284 5.3000207 1.5914911 6.6130242 7.6955469 -388.90284 0 1358900 -388.90285 -388.90285 5.3943181 5.3591703 5.3900431 5.4337409 -388.90285 0 1359000 -388.90286 -388.90286 0.2937655 0.11871292 0.25924126 0.50334233 -388.90286 0 1359100 -388.90286 -388.90286 0.025538963 -0.21175697 0.00031554306 0.28805832 -388.90286 0 1359200 -388.90286 -388.90286 0.00041089531 0.00037933022 0.00030232357 0.00055103214 -388.90286 0 1359300 -388.90286 -388.90286 2.9884485e-06 1.2933036e-05 -9.7212413e-07 -2.9955659e-06 -388.90286 0 1359400 -388.90286 -388.90286 2.8362151e-07 2.967772e-07 2.8545282e-07 2.686345e-07 -388.90286 0 1359500 -388.90286 -388.90286 7.3921417e-10 2.8574546e-11 5.9051971e-09 -3.7161292e-09 -388.90286 0 1359578 -388.90286 -388.90286 3.73125e-10 -2.7751944e-10 6.6470317e-10 7.3219128e-10 -388.90286 0 Loop time of 0.726828 on 1 procs for 831 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 = -388.902465245 -388.902864897 -388.902864897 Force two-norm initial, final = 0.281358 3.69e-12 Force max component initial, final = 0.27257 8.82476e-13 Final line search alpha, max atom move = 1 8.82476e-13 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60068 | 0.60068 | 0.60068 | 0.0 | 82.64 Neigh | 0.025706 | 0.025706 | 0.025706 | 0.0 | 3.54 Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 3.29 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.12 Other | | 0.07547 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1359578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359578 -388.88718 -388.88718 69.77227 -14.14038 -15.614397 239.07159 -388.88718 0 1359600 -388.88745 -388.88745 -2.6113761 0.36836927 -4.8377059 -3.3647916 -388.88745 0 1359700 -388.88753 -388.88753 -0.40510279 -0.43652719 -0.63592034 -0.14286084 -388.88753 0 1359800 -388.88753 -388.88753 -0.064704913 0.35098124 -0.11420854 -0.43088744 -388.88753 0 1359900 -388.88753 -388.88753 -0.0056893103 0.013452975 -0.020996509 -0.0095243968 -388.88753 0 1360000 -388.88753 -388.88753 0.00088281775 0.0013531156 0.0046001925 -0.0033048549 -388.88753 0 1360100 -388.88753 -388.88753 -0.00092375948 -0.00094265049 -0.0012427544 -0.00058587356 -388.88753 0 1360200 -388.88753 -388.88753 2.6637596e-05 1.4088374e-05 3.3766791e-05 3.2057623e-05 -388.88753 0 1360300 -388.88753 -388.88753 2.1586315e-07 2.2462219e-07 2.9006021e-07 1.3290705e-07 -388.88753 0 1360400 -388.88753 -388.88753 1.3920531e-09 1.9380788e-08 -2.5868193e-09 -1.2617809e-08 -388.88753 0 1360500 -388.88753 -388.88753 -4.1302695e-09 -6.5173705e-09 -1.2884937e-09 -4.5849443e-09 -388.88753 0 1360504 -388.88753 -388.88753 -6.0441381e-10 -8.2360949e-10 -2.0260635e-09 1.0364316e-09 -388.88753 0 Loop time of 0.759451 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.887180725 -388.887525414 -388.887525414 Force two-norm initial, final = 0.290817 3.11087e-12 Force max component initial, final = 0.288228 2.44323e-12 Final line search alpha, max atom move = 1 2.44323e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63427 | 0.63427 | 0.63427 | 0.0 | 83.52 Neigh | 0.018463 | 0.018463 | 0.018463 | 0.0 | 2.43 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 3.34 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.13 Other | | 0.08022 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1360504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360504 -388.88655 -388.88655 139.74502 98.696991 24.266435 296.27163 -388.88655 0 1360600 -388.88707 -388.88707 0.10378032 -0.19436046 -0.77111523 1.2768167 -388.88707 0 1360700 -388.88708 -388.88708 0.8996274 1.5133941 1.0806546 0.1048334 -388.88708 0 1360800 -388.88708 -388.88708 0.028760523 -0.012089638 -0.041324771 0.13969598 -388.88708 0 1360900 -388.88708 -388.88708 -0.097812666 -0.082080746 -0.10143507 -0.10992218 -388.88708 0 1361000 -388.88708 -388.88708 0.0001126524 9.4786555e-05 0.00026263823 -1.9467587e-05 -388.88708 0 1361100 -388.88708 -388.88708 -3.4622824e-07 -3.034795e-06 1.9608456e-06 3.5264711e-08 -388.88708 0 1361105 -388.88708 -388.88708 -3.9427548e-08 -1.9084873e-08 6.3056281e-09 -1.055034e-07 -388.88708 0 Loop time of 0.531807 on 1 procs for 601 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 = -388.886545916 -388.887076593 -388.887076593 Force two-norm initial, final = 0.379447 5.15262e-10 Force max component initial, final = 0.357236 1.27202e-10 Final line search alpha, max atom move = 1 1.27202e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4375 | 0.4375 | 0.4375 | 0.0 | 82.27 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 4.38 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 3.35 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.12 Other | | 0.05245 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 1361105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361105 -388.90154 -388.90154 166.96368 154.94643 57.623127 288.32147 -388.90154 0 1361200 -388.90202 -388.90202 -2.3207091 -3.4985114 0.42736533 -3.8909813 -388.90202 0 1361300 -388.90202 -388.90202 -0.77881687 -0.20062476 -1.590523 -0.5453029 -388.90202 0 1361400 -388.90202 -388.90202 -0.78662366 -0.50322115 -0.48507879 -1.3715711 -388.90202 0 1361500 -388.90202 -388.90202 -0.13157919 0.14765657 -0.093435147 -0.448959 -388.90202 0 1361600 -388.90202 -388.90202 -0.070274908 -0.07052254 -0.062994463 -0.077307721 -388.90202 0 1361700 -388.90202 -388.90202 -0.013563578 -0.0027456088 -0.033134783 -0.004810342 -388.90202 0 1361781 -388.90202 -388.90202 0.023773797 0.017617766 0.026187675 0.02751595 -388.90202 0 Loop time of 0.571691 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 = -388.901537027 -388.902024314 -388.902024314 Force two-norm initial, final = 0.402226 5.30324e-05 Force max component initial, final = 0.347732 3.31854e-05 Final line search alpha, max atom move = 1 3.31854e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47001 | 0.47001 | 0.47001 | 0.0 | 82.21 Neigh | 0.024542 | 0.024542 | 0.024542 | 0.0 | 4.29 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 3.40 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05688 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15465 ave 15465 max 15465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15465 Ave neighs/atom = 133.319 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 : 1361781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361781 -388.9296 -388.9296 86.705617 30.096323 76.44727 153.57326 -388.9296 0 1361800 -388.92971 -388.92971 -3.2171636 -9.5397895 0.40438291 -0.51608429 -388.92971 0 1361900 -388.92974 -388.92974 0.046281723 0.87073605 -0.82634827 0.094457393 -388.92974 0 1362000 -388.92974 -388.92974 -0.36797545 0.0098726908 -1.0725492 -0.041249813 -388.92974 0 1362100 -388.92974 -388.92974 0.056458634 0.18162758 -0.15090509 0.13865341 -388.92974 0 1362200 -388.92974 -388.92974 -0.0016184867 0.057744801 -0.054596348 -0.008003913 -388.92974 0 1362300 -388.92974 -388.92974 0.00057626816 0.0010024355 6.9217863e-05 0.00065715112 -388.92974 0 1362400 -388.92974 -388.92974 -1.7861248e-05 -1.983214e-05 -1.721031e-05 -1.6541293e-05 -388.92974 0 1362500 -388.92974 -388.92974 -5.4673168e-08 -5.2222596e-09 -6.7818085e-08 -9.097916e-08 -388.92974 0 1362586 -388.92974 -388.92974 -8.8810599e-09 -1.8415308e-08 -3.8936844e-09 -4.3341875e-09 -388.92974 0 Loop time of 0.696921 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.929600792 -388.929744661 -388.929744661 Force two-norm initial, final = 0.212521 3.10453e-11 Force max component initial, final = 0.185268 2.22198e-11 Final line search alpha, max atom move = 1 2.22198e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57506 | 0.57506 | 0.57506 | 0.0 | 82.51 Neigh | 0.026803 | 0.026803 | 0.026803 | 0.0 | 3.85 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 3.37 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.07058 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362586 -388.96614 -388.96614 -10.207679 -118.86355 95.166598 -6.9260871 -388.96614 0 1362600 -388.96647 -388.96647 -9.5048061 4.7040624 -31.330472 -1.8880093 -388.96647 0 1362700 -388.96648 -388.96648 0.15063074 1.472573 -0.69645919 -0.32422158 -388.96648 0 1362800 -388.96648 -388.96648 0.015834111 0.075442097 0.038475594 -0.06641536 -388.96648 0 1362900 -388.96648 -388.96648 0.011048123 0.043599403 -0.043365537 0.032910504 -388.96648 0 1363000 -388.96648 -388.96648 -0.00052211092 -0.0012342837 0.00013907493 -0.00047112399 -388.96648 0 1363100 -388.96648 -388.96648 -2.5421274e-06 -2.7220874e-06 -2.6719221e-06 -2.2323727e-06 -388.96648 0 1363200 -388.96648 -388.96648 4.2714318e-08 1.2268391e-07 -1.2244319e-07 1.2790224e-07 -388.96648 0 1363266 -388.96648 -388.96648 -7.9661653e-10 -3.4862491e-10 -1.4674103e-09 -5.7381438e-10 -388.96648 0 Loop time of 0.631408 on 1 procs for 680 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 = -388.966135001 -388.966477828 -388.966477828 Force two-norm initial, final = 0.195943 4.04684e-12 Force max component initial, final = 0.143412 1.77008e-12 Final line search alpha, max atom move = 1 1.77008e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51553 | 0.51553 | 0.51553 | 0.0 | 81.65 Neigh | 0.0094786 | 0.0094786 | 0.0094786 | 0.0 | 1.50 Comm | 0.031244 | 0.031244 | 0.031244 | 0.0 | 4.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.11 Other | | 0.0743 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1363266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363266 -389.00948 -389.00948 -74.744865 -181.01855 104.70248 -147.91852 -389.00948 0 1363300 -389.01047 -389.01047 -1.9393979 -0.51983256 -1.1404706 -4.1578906 -389.01047 0 1363400 -389.01051 -389.01051 -0.63843641 -0.67754771 -0.77442695 -0.46333457 -389.01051 0 1363500 -389.01051 -389.01051 0.017852397 -0.00029788583 0.015903331 0.037951745 -389.01051 0 1363600 -389.01051 -389.01051 -0.00016968244 -0.00015374289 -0.00019373034 -0.00016157408 -389.01051 0 1363676 -389.01051 -389.01051 -3.6017222e-08 6.7192108e-07 5.1154494e-07 -1.2915177e-06 -389.01051 0 Loop time of 0.378804 on 1 procs for 410 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 = -389.009475613 -389.010505641 -389.010505641 Force two-norm initial, final = 0.325982 8.94332e-09 Force max component initial, final = 0.218393 1.85174e-09 Final line search alpha, max atom move = 1 1.85174e-09 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30986 | 0.30986 | 0.30986 | 0.0 | 81.80 Neigh | 0.016339 | 0.016339 | 0.016339 | 0.0 | 4.31 Comm | 0.012954 | 0.012954 | 0.012954 | 0.0 | 3.42 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.13 Other | | 0.03908 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363676 -389.06 -389.06 -112.55167 -177.62928 98.955157 -258.98089 -389.06 0 1363700 -389.0618 -389.0618 4.5594584 20.668521 10.782025 -17.772171 -389.0618 0 1363800 -389.06192 -389.06192 -3.0669618 -8.6032897 -4.1084636 3.510868 -389.06192 0 1363900 -389.06194 -389.06194 0.96319596 -2.6233517 -0.96759206 6.4805316 -389.06194 0 1364000 -389.06195 -389.06195 1.366711 0.95579886 0.97649612 2.1678379 -389.06195 0 1364100 -389.06195 -389.06195 -0.068959192 0.31437154 -0.23406939 -0.28717973 -389.06195 0 1364200 -389.06195 -389.06195 -0.18756708 -0.15861055 -0.33185238 -0.072238321 -389.06195 0 1364300 -389.06195 -389.06195 -0.050027883 -0.081382316 -0.024508009 -0.044193325 -389.06195 0 1364400 -389.06195 -389.06195 0.0035791699 0.0019180644 0.002403756 0.0064156894 -389.06195 0 1364500 -389.06195 -389.06195 -4.1383245e-05 -6.8070801e-05 -5.6053418e-05 -2.5515393e-08 -389.06195 0 1364600 -389.06195 -389.06195 -6.4909314e-07 -6.6297183e-07 -6.4510999e-07 -6.391976e-07 -389.06195 0 1364635 -389.06195 -389.06195 3.9678444e-07 4.263015e-07 5.1004532e-07 2.540065e-07 -389.06195 0 Loop time of 1.17829 on 1 procs for 959 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 = -389.059996086 -389.061948749 -389.061948749 Force two-norm initial, final = 0.420028 9.35501e-10 Force max component initial, final = 0.3124 6.1492e-10 Final line search alpha, max atom move = 1 6.1492e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87427 | 0.87427 | 0.87427 | 0.0 | 74.20 Neigh | 0.16723 | 0.16723 | 0.16723 | 0.0 | 14.19 Comm | 0.035426 | 0.035426 | 0.035426 | 0.0 | 3.01 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.09 Other | | 0.1 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 259 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 : 1364635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364635 -389.11771 -389.11771 -118.39188 -119.28038 85.532292 -321.42756 -389.11771 0 1364700 -389.12021 -389.12021 -13.608812 -8.639856 -18.081595 -14.104985 -389.12021 0 1364800 -389.12026 -389.12026 -1.6188231 -0.78495779 -0.56741812 -3.5040935 -389.12026 0 1364900 -389.12026 -389.12026 0.73422418 0.63369225 1.0096138 0.55936646 -389.12026 0 1365000 -389.12027 -389.12027 -0.61967871 -0.63955327 -0.4759456 -0.74353726 -389.12027 0 1365100 -389.12027 -389.12027 0.00062710752 0.00015359714 -0.001375583 0.0031033084 -389.12027 0 1365200 -389.12027 -389.12027 3.0740866e-07 -6.243664e-07 -1.0886322e-06 2.6352246e-06 -389.12027 0 1365267 -389.12027 -389.12027 -2.0078638e-09 -1.3730459e-09 4.5504372e-09 -9.2009827e-09 -389.12027 0 Loop time of 0.649865 on 1 procs for 632 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 = -389.117712715 -389.120265636 -389.120265636 Force two-norm initial, final = 0.453462 1.50348e-11 Force max component initial, final = 0.387639 1.10979e-11 Final line search alpha, max atom move = 1 1.10979e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53066 | 0.53066 | 0.53066 | 0.0 | 81.66 Neigh | 0.041578 | 0.041578 | 0.041578 | 0.0 | 6.40 Comm | 0.020327 | 0.020327 | 0.020327 | 0.0 | 3.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.05649 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1365267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365267 -389.17979 -389.17979 -116.98491 -63.628202 61.097073 -348.42361 -389.17979 0 1365300 -389.18217 -389.18217 -8.3662252 -30.707593 -23.030987 28.639904 -389.18217 0 1365400 -389.1823 -389.1823 8.9042779 1.5233407 10.181714 15.007779 -389.1823 0 1365500 -389.1823 -389.1823 -1.3788804 -1.7428512 -1.232747 -1.1610429 -389.1823 0 1365600 -389.1823 -389.1823 -0.69097585 0.0083379165 -0.38621543 -1.69505 -389.1823 0 1365700 -389.1823 -389.1823 0.00036865548 0.0019463644 0.00053735483 -0.0013777528 -389.1823 0 1365800 -389.1823 -389.1823 0.00059389016 0.00058791015 0.00034808514 0.00084567518 -389.1823 0 1365900 -389.1823 -389.1823 1.459536e-06 1.6876233e-06 -2.7043788e-06 5.3953637e-06 -389.1823 0 1365942 -389.1823 -389.1823 6.928501e-06 -6.750085e-05 0.00013944138 -5.115503e-05 -389.1823 0 Loop time of 0.54992 on 1 procs for 675 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 = -389.179789229 -389.18230394 -389.18230394 Force two-norm initial, final = 0.459375 1.98368e-07 Force max component initial, final = 0.4201 1.68053e-07 Final line search alpha, max atom move = 1 1.68053e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41955 | 0.41955 | 0.41955 | 0.0 | 76.29 Neigh | 0.060214 | 0.060214 | 0.060214 | 0.0 | 10.95 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 3.71 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.11 Other | | 0.04901 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1365942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365942 -389.2402 -389.2402 -118.9891 -8.8302296 32.136827 -380.2739 -389.2402 0 1366000 -389.24249 -389.24249 5.7552763 25.607394 0.71999692 -9.0615623 -389.24249 0 1366100 -389.2426 -389.2426 1.6570553 -2.62199 2.4165928 5.1765631 -389.2426 0 1366200 -389.2426 -389.2426 -0.8910496 -0.43976791 -1.4213693 -0.81201157 -389.2426 0 1366300 -389.2426 -389.2426 -0.00055167802 -0.028362765 -0.091617102 0.11832483 -389.2426 0 1366400 -389.2426 -389.2426 -0.055304478 0.042534308 -0.24628952 0.037841782 -389.2426 0 1366500 -389.2426 -389.2426 -0.0009283617 0.0048747579 -0.010029846 0.0023700029 -389.2426 0 1366600 -389.2426 -389.2426 -7.3046599e-05 -4.1082188e-05 -0.00016964154 -8.4160666e-06 -389.2426 0 1366700 -389.2426 -389.2426 -2.7333723e-07 3.3385205e-07 -2.1022794e-07 -9.436358e-07 -389.2426 0 1366800 -389.2426 -389.2426 -1.1513061e-08 -7.5005144e-09 -1.5818157e-08 -1.1220512e-08 -389.2426 0 1366900 -389.2426 -389.2426 -4.8335155e-09 -1.013153e-09 -7.0895138e-09 -6.3978798e-09 -389.2426 0 Loop time of 0.812631 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240195578 -389.242601869 -389.242601869 Force two-norm initial, final = 0.481262 1.26612e-11 Force max component initial, final = 0.458406 8.54291e-12 Final line search alpha, max atom move = 1 8.54291e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63149 | 0.63149 | 0.63149 | 0.0 | 77.71 Neigh | 0.076317 | 0.076317 | 0.076317 | 0.0 | 9.39 Comm | 0.028564 | 0.028564 | 0.028564 | 0.0 | 3.51 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.12 Other | | 0.07511 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366900 -389.29359 -389.29359 -87.503293 69.375436 30.096671 -361.98198 -389.29359 0 1367000 -389.29528 -389.29528 -0.15938321 -14.098174 9.4319029 4.1881211 -389.29528 0 1367100 -389.29528 -389.29528 1.0352098 2.6308631 -0.55006963 1.0248358 -389.29528 0 1367200 -389.29529 -389.29529 -0.030998051 0.5345353 -0.19267747 -0.43485198 -389.29529 0 1367300 -389.29529 -389.29529 0.00085303114 0.0023328102 0.0042119266 -0.0039856434 -389.29529 0 1367400 -389.29529 -389.29529 -8.8644574e-06 1.2351661e-05 4.3120973e-05 -8.2066006e-05 -389.29529 0 1367500 -389.29529 -389.29529 4.7388108e-06 4.7260819e-06 5.7007368e-06 3.7896137e-06 -389.29529 0 1367600 -389.29529 -389.29529 3.0118284e-08 -1.2496594e-07 6.5889942e-08 1.4943085e-07 -389.29529 0 1367700 -389.29529 -389.29529 1.5659989e-08 1.9372808e-08 1.6065533e-08 1.1541626e-08 -389.29529 0 1367800 -389.29529 -389.29529 3.2775175e-10 -3.2493836e-09 -9.3653915e-11 4.3262928e-09 -389.29529 0 1367894 -389.29529 -389.29529 8.4872316e-10 -9.3914765e-10 1.6990678e-09 1.7862494e-09 -389.29529 0 Loop time of 0.779644 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 = -389.29358785 -389.295286303 -389.295286303 Force two-norm initial, final = 0.459036 4.22215e-12 Force max component initial, final = 0.436265 2.15356e-12 Final line search alpha, max atom move = 1 2.15356e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64303 | 0.64303 | 0.64303 | 0.0 | 82.48 Neigh | 0.035049 | 0.035049 | 0.035049 | 0.0 | 4.50 Comm | 0.025591 | 0.025591 | 0.025591 | 0.0 | 3.28 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.12 Other | | 0.07487 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1367894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367894 -389.33245 -389.33245 -53.138117 112.8611 25.967882 -298.24333 -389.33245 0 1367900 -389.33295 -389.33295 24.880918 -16.831367 21.625974 69.848147 -389.33295 0 1368000 -389.33331 -389.33331 1.7701259 1.3615036 5.1501634 -1.2012893 -389.33331 0 1368100 -389.33333 -389.33333 -0.57899356 0.70040036 -1.6505075 -0.78687352 -389.33333 0 1368200 -389.33333 -389.33333 -0.010994769 -0.019269497 -0.010830244 -0.0028845649 -389.33333 0 1368300 -389.33333 -389.33333 -0.001213436 -0.001110677 -0.0012107758 -0.0013188551 -389.33333 0 1368400 -389.33333 -389.33333 -1.0877491e-06 -5.6930729e-07 -5.2780247e-07 -2.1661375e-06 -389.33333 0 1368500 -389.33333 -389.33333 6.6758015e-09 -5.1948449e-08 1.5551023e-07 -8.3534375e-08 -389.33333 0 1368550 -389.33333 -389.33333 7.5058105e-10 -1.7374789e-09 1.0044769e-09 2.9847452e-09 -389.33333 0 Loop time of 0.502943 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332446887 -389.333326569 -389.333326569 Force two-norm initial, final = 0.391336 5.73773e-12 Force max component initial, final = 0.359393 3.59796e-12 Final line search alpha, max atom move = 1 3.59796e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4083 | 0.4083 | 0.4083 | 0.0 | 81.18 Neigh | 0.030652 | 0.030652 | 0.030652 | 0.0 | 6.09 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.36 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.04635 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1368550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368550 -389.35236 -389.35236 -54.261245 71.743357 -0.52983609 -233.99726 -389.35236 0 1368600 -389.35268 -389.35268 15.1278 14.110118 41.934429 -10.661146 -389.35268 0 1368700 -389.35273 -389.35273 -0.13771761 -2.2589336 -0.44194443 2.2877253 -389.35273 0 1368800 -389.35273 -389.35273 0.9794228 0.57771081 0.9701008 1.3904568 -389.35273 0 1368900 -389.35273 -389.35273 -0.1188523 0.001815738 -0.11603811 -0.24233454 -389.35273 0 1369000 -389.35273 -389.35273 2.5284618e-05 -0.013198672 -0.0029441464 0.016218673 -389.35273 0 1369100 -389.35273 -389.35273 2.1715469e-06 -6.7363432e-06 1.1024963e-05 2.2260206e-06 -389.35273 0 1369200 -389.35273 -389.35273 3.0873492e-07 -5.1859037e-06 4.9897731e-06 1.1223354e-06 -389.35273 0 1369300 -389.35273 -389.35273 1.1739061e-07 -1.581836e-07 1.1418486e-07 3.9617057e-07 -389.35273 0 1369366 -389.35273 -389.35273 -5.0368328e-09 -1.4898649e-08 -5.9634709e-09 5.7516213e-09 -389.35273 0 Loop time of 0.653035 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352360948 -389.352730234 -389.352730234 Force two-norm initial, final = 0.296663 2.51952e-11 Force max component initial, final = 0.281947 1.79467e-11 Final line search alpha, max atom move = 1 1.79467e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52879 | 0.52879 | 0.52879 | 0.0 | 80.97 Neigh | 0.038925 | 0.038925 | 0.038925 | 0.0 | 5.96 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 3.38 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.11 Other | | 0.06231 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 93 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 : 1369366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369366 -389.35218 -389.35218 -65.631899 12.130841 -30.264792 -178.76175 -389.35218 0 1369400 -389.35231 -389.35231 -3.5923958 -7.6752209 -3.7281848 0.62621841 -389.35231 0 1369500 -389.35234 -389.35234 -4.022676 -2.5822143 -3.7565985 -5.7292153 -389.35234 0 1369600 -389.35234 -389.35234 -0.11363477 0.14440019 0.10542575 -0.59073024 -389.35234 0 1369700 -389.35234 -389.35234 0.43544893 0.54254141 0.74759396 0.016211411 -389.35234 0 1369800 -389.35234 -389.35234 0.0067569503 0.012914917 0.00099091743 0.0063650161 -389.35234 0 1369900 -389.35234 -389.35234 -0.00028912855 -0.00044576048 -0.00011140952 -0.00031021564 -389.35234 0 1370000 -389.35234 -389.35234 8.6004255e-06 8.469203e-06 9.1997828e-06 8.1322906e-06 -389.35234 0 1370100 -389.35234 -389.35234 3.9273727e-08 6.1036599e-08 -1.7942006e-09 5.8578784e-08 -389.35234 0 1370200 -389.35234 -389.35234 -1.4380358e-08 -3.3047361e-10 -5.8604197e-08 1.5793597e-08 -389.35234 0 1370278 -389.35234 -389.35234 -9.4528592e-10 -4.7986733e-10 -3.1426269e-09 7.8663642e-10 -389.35234 0 Loop time of 0.709138 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352179722 -389.352342468 -389.352342468 Force two-norm initial, final = 0.220155 4.06395e-12 Force max component initial, final = 0.215375 3.78584e-12 Final line search alpha, max atom move = 1 3.78584e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58125 | 0.58125 | 0.58125 | 0.0 | 81.97 Neigh | 0.036366 | 0.036366 | 0.036366 | 0.0 | 5.13 Comm | 0.023325 | 0.023325 | 0.023325 | 0.0 | 3.29 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.12 Other | | 0.06718 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 84 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 : 1370278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370278 -389.33052 -389.33052 -42.277481 -32.502886 -51.90003 -42.429529 -389.33052 0 1370300 -389.33076 -389.33076 -0.43848827 -0.48413432 -2.3937616 1.5624311 -389.33076 0 1370400 -389.33077 -389.33077 0.050118686 0.054437201 0.046444449 0.049474407 -389.33077 0 1370500 -389.33077 -389.33077 0.0012064005 0.0014911855 0.00074234453 0.0013856714 -389.33077 0 1370600 -389.33077 -389.33077 6.2524254e-06 1.5029916e-05 -1.2717958e-06 4.9991564e-06 -389.33077 0 1370700 -389.33077 -389.33077 7.0069499e-08 3.8583747e-07 2.3943206e-07 -4.1506103e-07 -389.33077 0 1370800 -389.33077 -389.33077 -6.6658151e-09 1.6369903e-08 -1.1401471e-08 -2.4965877e-08 -389.33077 0 1370825 -389.33077 -389.33077 1.0182457e-09 1.7406708e-09 1.8395453e-09 -5.2547904e-10 -389.33077 0 Loop time of 0.400544 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330524263 -389.33076594 -389.33076594 Force two-norm initial, final = 0.110384 4.27522e-12 Force max component initial, final = 0.0625244 2.21603e-12 Final line search alpha, max atom move = 1 2.21603e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34482 | 0.34482 | 0.34482 | 0.0 | 86.09 Neigh | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 0.72 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 3.15 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.03956 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1370825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370825 -389.2869 -389.2869 -23.627835 -87.719538 -71.428923 88.264955 -389.2869 0 1370900 -389.28766 -389.28766 -0.16671737 -0.12393474 -0.17067548 -0.2055419 -389.28766 0 1371000 -389.28766 -389.28766 0.035087873 0.023017737 0.041626105 0.040619777 -389.28766 0 1371100 -389.28766 -389.28766 -0.00010967222 -8.022033e-05 -0.00016226755 -8.652879e-05 -389.28766 0 1371200 -389.28766 -389.28766 -2.851414e-08 1.412823e-06 -1.2144452e-06 -2.8392015e-07 -389.28766 0 1371226 -389.28766 -389.28766 1.0751297e-06 -4.4868917e-06 7.3897583e-06 3.2252252e-07 -389.28766 0 Loop time of 0.296558 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.286898503 -389.287655268 -389.287655268 Force two-norm initial, final = 0.204819 1.05589e-08 Force max component initial, final = 0.106328 8.90212e-09 Final line search alpha, max atom move = 1 8.90212e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25117 | 0.25117 | 0.25117 | 0.0 | 84.70 Neigh | 0.0061631 | 0.0061631 | 0.0061631 | 0.0 | 2.08 Comm | 0.0095451 | 0.0095451 | 0.0095451 | 0.0 | 3.22 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.12 Other | | 0.02925 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371226 -389.22379 -389.22379 1.5967624 -116.64046 -81.687871 203.11862 -389.22379 0 1371300 -389.22534 -389.22534 -5.1120425 -4.5377582 -4.2380415 -6.5603277 -389.22534 0 1371400 -389.22534 -389.22534 0.0083136815 -0.020230399 -0.150375 0.19554644 -389.22534 0 1371500 -389.22534 -389.22534 -0.0083333572 0.0041266685 -0.016557985 -0.012568755 -389.22534 0 1371505 -389.22534 -389.22534 0.0029945123 0.0030201035 -0.00087445668 0.00683789 -389.22534 0 Loop time of 0.224033 on 1 procs for 279 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 = -389.223787558 -389.225340383 -389.225340383 Force two-norm initial, final = 0.335685 1.11946e-05 Force max component initial, final = 0.244679 8.23496e-06 Final line search alpha, max atom move = 1 8.23496e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18238 | 0.18238 | 0.18238 | 0.0 | 81.41 Neigh | 0.012433 | 0.012433 | 0.012433 | 0.0 | 5.55 Comm | 0.0075967 | 0.0075967 | 0.0075967 | 0.0 | 3.39 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.12 Other | | 0.02128 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1371505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371505 -389.14642 -389.14642 13.315212 -140.92139 -86.701255 267.56828 -389.14642 0 1371600 -389.14871 -389.14871 0.86377637 0.86322244 1.4014978 0.32660886 -389.14871 0 1371700 -389.14871 -389.14871 1.1404356 0.38670064 1.820085 1.2145211 -389.14871 0 1371800 -389.14871 -389.14871 0.62460637 0.9025865 0.489426 0.48180661 -389.14871 0 1371900 -389.14871 -389.14871 -0.029181934 0.10599352 -0.16344272 -0.030096599 -389.14871 0 1372000 -389.14871 -389.14871 0.026472218 0.03637121 0.024416063 0.018629382 -389.14871 0 1372076 -389.14871 -389.14871 -9.9964183e-05 -0.00015463925 -0.00011358044 -3.167286e-05 -389.14871 0 Loop time of 0.425822 on 1 procs for 571 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 = -389.146419637 -389.14871055 -389.14871055 Force two-norm initial, final = 0.421529 3.79021e-07 Force max component initial, final = 0.322316 1.86327e-07 Final line search alpha, max atom move = 1 1.86327e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35996 | 0.35996 | 0.35996 | 0.0 | 84.53 Neigh | 0.0094297 | 0.0094297 | 0.0094297 | 0.0 | 2.21 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 3.24 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04196 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1372076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372076 -389.06181 -389.06181 64.319565 -98.470484 -58.919806 350.34899 -389.06181 0 1372100 -389.06497 -389.06497 22.678274 18.727274 23.417274 25.890274 -389.06497 0 1372200 -389.0651 -389.0651 1.3347068 1.025939 1.4873408 1.4908405 -389.0651 0 1372300 -389.0651 -389.0651 -0.0069826363 -0.14075046 0.12546742 -0.0056648659 -389.0651 0 1372400 -389.0651 -389.0651 0.0010162253 0.018904212 -0.015181737 -0.00067379908 -389.0651 0 1372500 -389.0651 -389.0651 -1.1346047e-05 5.0012429e-05 2.1797212e-06 -8.6230291e-05 -389.0651 0 1372600 -389.0651 -389.0651 3.6976559e-06 2.2893765e-06 2.5100749e-05 -1.6297158e-05 -389.0651 0 1372700 -389.0651 -389.0651 3.7647483e-07 2.8779026e-07 6.9939302e-07 1.4224121e-07 -389.0651 0 1372800 -389.0651 -389.0651 -4.297097e-08 -5.9896052e-08 -2.3512564e-08 -4.5504295e-08 -389.0651 0 1372900 -389.0651 -389.0651 -1.7013887e-09 -2.1514766e-09 -4.143587e-10 -2.5383307e-09 -389.0651 0 1372957 -389.0651 -389.0651 1.4846109e-09 2.8618259e-09 -2.4293245e-10 1.8349394e-09 -389.0651 0 Loop time of 0.698743 on 1 procs for 881 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061805527 -389.065103497 -389.065103497 Force two-norm initial, final = 0.493156 4.96525e-12 Force max component initial, final = 0.422046 3.44855e-12 Final line search alpha, max atom move = 1 3.44855e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58018 | 0.58018 | 0.58018 | 0.0 | 83.03 Neigh | 0.026207 | 0.026207 | 0.026207 | 0.0 | 3.75 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 3.27 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.12 Other | | 0.06844 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1372957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372957 -388.98057 -388.98057 148.16786 27.50118 -38.27239 455.27478 -388.98057 0 1373000 -388.98473 -388.98473 18.39197 49.563343 19.317776 -13.705207 -388.98473 0 1373100 -388.98483 -388.98483 -0.35395435 -1.3014432 -0.50143405 0.7410142 -388.98483 0 1373200 -388.98484 -388.98484 -0.90646268 -1.6436102 0.050145524 -1.1259234 -388.98484 0 1373300 -388.98484 -388.98484 -0.027070489 -0.24354659 0.23546876 -0.073133638 -388.98484 0 1373400 -388.98484 -388.98484 -0.0011611932 -0.014811377 -0.00059899782 0.011926795 -388.98484 0 1373500 -388.98484 -388.98484 -5.2472662e-05 -6.8248638e-05 -3.7493859e-05 -5.167549e-05 -388.98484 0 1373600 -388.98484 -388.98484 -3.4528295e-06 -3.4925519e-06 -3.8175548e-06 -3.0483817e-06 -388.98484 0 1373700 -388.98484 -388.98484 -7.1742277e-08 -6.3937069e-08 -8.0652561e-08 -7.0637201e-08 -388.98484 0 1373800 -388.98484 -388.98484 1.3921938e-08 2.029174e-08 1.3865823e-08 7.6082508e-09 -388.98484 0 1373837 -388.98484 -388.98484 1.1810773e-09 1.2021713e-09 1.1158663e-09 1.2251942e-09 -388.98484 0 Loop time of 0.680324 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980572313 -388.984837516 -388.984837516 Force two-norm initial, final = 0.597781 3.53339e-12 Force max component initial, final = 0.548515 1.47586e-12 Final line search alpha, max atom move = 1 1.47586e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55781 | 0.55781 | 0.55781 | 0.0 | 81.99 Neigh | 0.034524 | 0.034524 | 0.034524 | 0.0 | 5.07 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.30 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.11 Other | | 0.06459 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1373837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373837 -388.91033 -388.91033 203.78456 169.95554 -50.086439 491.48459 -388.91033 0 1373900 -388.91441 -388.91441 3.5183763 9.8940955 0.1457105 0.51532277 -388.91441 0 1374000 -388.91449 -388.91449 1.4629161 1.6630155 0.88541077 1.8403221 -388.91449 0 1374100 -388.91449 -388.91449 0.17149737 0.26135481 0.47981383 -0.22667654 -388.91449 0 1374200 -388.91449 -388.91449 0.0037189905 -0.0092204929 0.018830273 0.0015471912 -388.91449 0 1374300 -388.91449 -388.91449 0.0010228343 0.0014315714 0.0040438549 -0.0024069235 -388.91449 0 1374355 -388.91449 -388.91449 0.00017599876 0.00028571933 0.00013608268 0.00010619428 -388.91449 0 Loop time of 0.405598 on 1 procs for 518 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 = -388.91033282 -388.914491721 -388.914491721 Force two-norm initial, final = 0.663905 4.53367e-07 Force max component initial, final = 0.592313 3.44427e-07 Final line search alpha, max atom move = 1 3.44427e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32486 | 0.32486 | 0.32486 | 0.0 | 80.09 Neigh | 0.029692 | 0.029692 | 0.029692 | 0.0 | 7.32 Comm | 0.013474 | 0.013474 | 0.013474 | 0.0 | 3.32 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.03705 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1374355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374355 -388.85311 -388.85311 206.9506 241.59037 -73.142166 452.4036 -388.85311 0 1374400 -388.85626 -388.85626 66.595406 71.338323 48.747305 79.700591 -388.85626 0 1374500 -388.85641 -388.85641 4.7363586 -1.6939401 10.565889 5.3371271 -388.85641 0 1374600 -388.85642 -388.85642 -1.0999471 -0.83435794 -4.1233349 1.6578515 -388.85642 0 1374700 -388.85642 -388.85642 0.30508823 0.19839973 2.1832293 -1.4663643 -388.85642 0 1374800 -388.85642 -388.85642 -0.0040301288 -0.030220614 0.019433801 -0.0013035739 -388.85642 0 1374900 -388.85642 -388.85642 -0.01455226 -0.01800253 -0.013194939 -0.01245931 -388.85642 0 1375000 -388.85642 -388.85642 -3.8753248e-05 -0.00017756704 0.00023886845 -0.00017756115 -388.85642 0 1375100 -388.85642 -388.85642 6.9402687e-06 1.1417253e-05 1.6278413e-06 7.7757118e-06 -388.85642 0 1375200 -388.85642 -388.85642 -1.3518272e-09 5.4295992e-09 2.369805e-10 -9.7220612e-09 -388.85642 0 1375213 -388.85642 -388.85642 -9.0015624e-09 -4.3651735e-09 -1.3802624e-08 -8.8368898e-09 -388.85642 0 Loop time of 0.6953 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.853107343 -388.856418112 -388.856418112 Force two-norm initial, final = 0.647874 2.11983e-11 Force max component initial, final = 0.545439 1.6654e-11 Final line search alpha, max atom move = 1 1.6654e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55335 | 0.55335 | 0.55335 | 0.0 | 79.58 Neigh | 0.052567 | 0.052567 | 0.052567 | 0.0 | 7.56 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 3.41 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.12 Other | | 0.06464 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1375213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375213 -388.80777 -388.80777 137.66913 170.64472 -94.382196 336.74488 -388.80777 0 1375300 -388.80958 -388.80958 -1.8185781 -0.14327162 -4.3574886 -0.95497417 -388.80958 0 1375400 -388.80959 -388.80959 0.97103828 1.061323 0.82689998 1.0248918 -388.80959 0 1375500 -388.80959 -388.80959 -0.46288605 -0.39681596 -0.53774024 -0.45410197 -388.80959 0 1375600 -388.80959 -388.80959 -0.0050957812 -0.0047708707 -0.0049692504 -0.0055472224 -388.80959 0 1375700 -388.80959 -388.80959 1.6060302e-06 -9.6636922e-08 5.7154383e-07 4.3431837e-06 -388.80959 0 1375800 -388.80959 -388.80959 6.2927915e-09 -1.6296229e-07 2.7342749e-07 -9.1586819e-08 -388.80959 0 1375841 -388.80959 -388.80959 -6.0558884e-09 -2.0843371e-09 -7.8664848e-09 -8.2168434e-09 -388.80959 0 Loop time of 0.480745 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.807772805 -388.809594137 -388.809594137 Force two-norm initial, final = 0.483925 2.64846e-11 Force max component initial, final = 0.406176 9.90984e-12 Final line search alpha, max atom move = 1 9.90984e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39668 | 0.39668 | 0.39668 | 0.0 | 82.51 Neigh | 0.021728 | 0.021728 | 0.021728 | 0.0 | 4.52 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 3.29 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.12 Other | | 0.04582 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1375841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375841 -388.77255 -388.77255 56.933343 28.906421 -100.95026 242.84387 -388.77255 0 1375900 -388.77338 -388.77338 19.119506 23.327013 12.42487 21.606634 -388.77338 0 1376000 -388.77342 -388.77342 0.78416116 3.4601663 -1.7242859 0.61660303 -388.77342 0 1376100 -388.77342 -388.77342 -0.066089695 -0.09071172 -0.04979304 -0.057764326 -388.77342 0 1376200 -388.77342 -388.77342 0.00044124382 -0.0015400193 0.00035583351 0.0025079172 -388.77342 0 1376296 -388.77342 -388.77342 0.00034927585 0.00036659043 0.00037796378 0.00030327333 -388.77342 0 Loop time of 0.352996 on 1 procs for 455 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 = -388.772549321 -388.773418623 -388.773418623 Force two-norm initial, final = 0.3267 7.67308e-07 Force max component initial, final = 0.293013 4.56251e-07 Final line search alpha, max atom move = 1 4.56251e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28774 | 0.28774 | 0.28774 | 0.0 | 81.51 Neigh | 0.020194 | 0.020194 | 0.020194 | 0.0 | 5.72 Comm | 0.011773 | 0.011773 | 0.011773 | 0.0 | 3.34 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.13 Other | | 0.03277 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376296 -388.75083 -388.75083 26.521168 -42.689635 -74.513863 196.767 -388.75083 0 1376300 -388.7509 -388.7509 -83.913817 -122.46324 -126.59022 -2.6879922 -388.7509 0 1376400 -388.75129 -388.75129 0.35638901 5.6843136 -6.9238434 2.3086969 -388.75129 0 1376500 -388.75129 -388.75129 -0.019755569 -0.037020759 -0.00018328751 -0.022062661 -388.75129 0 1376600 -388.75129 -388.75129 -0.013292287 -0.020391404 -0.010446017 -0.0090394391 -388.75129 0 1376700 -388.75129 -388.75129 0.0025505356 0.0027499388 0.0024990265 0.0024026415 -388.75129 0 1376800 -388.75129 -388.75129 -2.3671439e-07 -2.5133261e-06 1.9317224e-06 -1.2853937e-07 -388.75129 0 1376876 -388.75129 -388.75129 -2.3819285e-08 -1.9270235e-08 -9.6990524e-09 -4.2488568e-08 -388.75129 0 Loop time of 0.476217 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.750831887 -388.751293454 -388.751293454 Force two-norm initial, final = 0.26221 1.65567e-10 Force max component initial, final = 0.237469 5.12669e-11 Final line search alpha, max atom move = 1 5.12669e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3935 | 0.3935 | 0.3935 | 0.0 | 82.63 Neigh | 0.018282 | 0.018282 | 0.018282 | 0.0 | 3.84 Comm | 0.015799 | 0.015799 | 0.015799 | 0.0 | 3.32 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.04785 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 1376876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376876 -388.74729 -388.74729 67.803275 32.420494 -16.204835 187.19417 -388.74729 0 1376900 -388.74752 -388.74752 7.6213652 6.9093198 1.9633915 13.991384 -388.74752 0 1377000 -388.74761 -388.74761 -1.7410684 -1.7274949 -1.8119353 -1.6837749 -388.74761 0 1377100 -388.74761 -388.74761 -0.2013476 -0.78555712 -0.040239341 0.22175367 -388.74761 0 1377200 -388.74761 -388.74761 -0.041147539 -0.037343153 -0.15914405 0.073044585 -388.74761 0 1377300 -388.74761 -388.74761 -0.005134592 -0.0015220915 -0.0024280607 -0.011453624 -388.74761 0 1377400 -388.74761 -388.74761 7.9950078e-05 -0.00019686003 0.00012824336 0.00030846691 -388.74761 0 1377500 -388.74761 -388.74761 1.3106873e-06 4.7474797e-06 5.0231219e-06 -5.8385396e-06 -388.74761 0 1377600 -388.74761 -388.74761 -7.4335067e-10 4.7628446e-09 3.062647e-08 -3.7619367e-08 -388.74761 0 1377688 -388.74761 -388.74761 -3.6104979e-09 -3.3965427e-09 -6.0052585e-09 -1.4296925e-09 -388.74761 0 Loop time of 0.604113 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.747291872 -388.747606406 -388.747606406 Force two-norm initial, final = 0.2316 1.1499e-11 Force max component initial, final = 0.22595 7.25072e-12 Final line search alpha, max atom move = 1 7.25072e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50381 | 0.50381 | 0.50381 | 0.0 | 83.40 Neigh | 0.020141 | 0.020141 | 0.020141 | 0.0 | 3.33 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 3.45 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.05841 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 1377688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377688 -388.76314 -388.76314 102.92177 117.79473 45.55298 145.4176 -388.76314 0 1377700 -388.76321 -388.76321 4.9493225 4.6528002 4.5804304 5.6147367 -388.76321 0 1377800 -388.76326 -388.76326 0.64351448 2.0755311 2.89371 -3.0386977 -388.76326 0 1377900 -388.76327 -388.76327 -1.5878222 -2.324498 -1.9452907 -0.49367782 -388.76327 0 1378000 -388.76327 -388.76327 1.544847 1.5462368 1.5556582 1.5326461 -388.76327 0 1378100 -388.76327 -388.76327 -0.0098769747 0.0082780062 -0.0079280834 -0.029980847 -388.76327 0 1378200 -388.76327 -388.76327 -0.00010225695 0.00054252232 -0.00029585401 -0.00055343917 -388.76327 0 1378300 -388.76327 -388.76327 0.00010065727 0.00063194328 4.3234894e-05 -0.00037320636 -388.76327 0 1378400 -388.76327 -388.76327 -2.1147965e-07 -5.8060927e-07 9.8396133e-07 -1.037791e-06 -388.76327 0 1378500 -388.76327 -388.76327 6.7887816e-09 -9.2380662e-09 -5.3863468e-08 8.3467879e-08 -388.76327 0 1378553 -388.76327 -388.76327 -5.3762253e-09 -7.9115479e-09 -6.7797852e-10 -7.5391494e-09 -388.76327 0 Loop time of 0.671536 on 1 procs for 865 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 = -388.763141129 -388.763266614 -388.763266614 Force two-norm initial, final = 0.233239 1.45875e-11 Force max component initial, final = 0.175557 9.55216e-12 Final line search alpha, max atom move = 1 9.55216e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5633 | 0.5633 | 0.5633 | 0.0 | 83.88 Neigh | 0.017091 | 0.017091 | 0.017091 | 0.0 | 2.55 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 3.45 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.12 Other | | 0.067 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 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 : 1378553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378553 -388.79271 -388.79271 77.963126 81.851009 80.102721 71.935648 -388.79271 0 1378600 -388.79281 -388.79281 0.90866491 0.90218035 0.04969628 1.7741181 -388.79281 0 1378700 -388.79281 -388.79281 -0.57192648 -0.63812236 0.13104535 -1.2087024 -388.79281 0 1378800 -388.79281 -388.79281 0.19398944 0.10363469 0.18310759 0.29522604 -388.79281 0 1378900 -388.79281 -388.79281 -0.0087698902 -0.004621626 0.075268443 -0.096956487 -388.79281 0 1379000 -388.79281 -388.79281 0.0063279965 -0.032596635 -0.044448251 0.096028876 -388.79281 0 1379100 -388.79281 -388.79281 0.0032059347 0.0031547585 0.0036293381 0.0028337073 -388.79281 0 1379150 -388.79281 -388.79281 0.00017977809 0.00058233701 -0.00092512851 0.00088212576 -388.79281 0 Loop time of 0.459687 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 = -388.792712818 -388.792806537 -388.792806537 Force two-norm initial, final = 0.167319 1.97513e-06 Force max component initial, final = 0.0988323 1.11712e-06 Final line search alpha, max atom move = 1 1.11712e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38831 | 0.38831 | 0.38831 | 0.0 | 84.47 Neigh | 0.0088568 | 0.0088568 | 0.0088568 | 0.0 | 1.93 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 3.38 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.13 Other | | 0.04624 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15441 Ave neighs/atom = 133.112 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 : 1379150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379150 -388.82982 -388.82982 -18.86342 -77.511358 86.067155 -65.146057 -388.82982 0 1379200 -388.83025 -388.83025 3.1474762 7.9877963 1.6472226 -0.19259026 -388.83025 0 1379300 -388.83026 -388.83026 2.4108664 2.3942291 2.1771818 2.6611884 -388.83026 0 1379400 -388.83026 -388.83026 2.2297729 2.0193192 2.1339152 2.5360843 -388.83026 0 1379500 -388.83026 -388.83026 0.91229357 0.61094386 1.0122315 1.1137054 -388.83026 0 1379600 -388.83026 -388.83026 0.00011410537 -0.012941573 -0.011094953 0.024378841 -388.83026 0 1379700 -388.83026 -388.83026 -1.2590623e-05 2.9266071e-05 -9.5980516e-05 2.8942578e-05 -388.83026 0 1379800 -388.83026 -388.83026 -2.4575038e-08 6.9285237e-09 -3.1681388e-08 -4.897225e-08 -388.83026 0 1379857 -388.83026 -388.83026 2.2893735e-08 5.3858226e-08 2.3366146e-09 1.2486365e-08 -388.83026 0 Loop time of 0.533743 on 1 procs for 707 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 = -388.829817456 -388.83025772 -388.83025772 Force two-norm initial, final = 0.175277 7.01288e-11 Force max component initial, final = 0.103932 6.5041e-11 Final line search alpha, max atom move = 1 6.5041e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44983 | 0.44983 | 0.44983 | 0.0 | 84.28 Neigh | 0.011488 | 0.011488 | 0.011488 | 0.0 | 2.15 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.41 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.13 Other | | 0.05338 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 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 : 1379857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379857 -388.87186 -388.87186 -127.89308 -209.96795 73.757339 -247.46864 -388.87186 0 1379900 -388.87337 -388.87337 11.381258 6.1726929 17.784126 10.186957 -388.87337 0 1380000 -388.87341 -388.87341 2.9807975 5.5759169 1.4726716 1.8938041 -388.87341 0 1380100 -388.87342 -388.87342 -2.1600157 -0.64596865 -5.6476502 -0.18642818 -388.87342 0 1380200 -388.87343 -388.87343 -0.17647073 -1.0297532 -0.27710198 0.777443 -388.87343 0 1380300 -388.87343 -388.87343 -0.0097540219 -0.020533972 -0.026890355 0.018162261 -388.87343 0 1380400 -388.87343 -388.87343 9.339481e-06 -2.170245e-05 -9.6113666e-05 0.00014583456 -388.87343 0 1380500 -388.87343 -388.87343 2.9489924e-05 2.4745114e-05 3.0218322e-05 3.3506336e-05 -388.87343 0 1380600 -388.87343 -388.87343 1.5825458e-08 -1.439402e-08 3.086424e-08 3.1006155e-08 -388.87343 0 1380700 -388.87343 -388.87343 1.010314e-08 1.4660533e-08 1.8780552e-08 -3.1316641e-09 -388.87343 0 1380702 -388.87343 -388.87343 2.1275856e-09 2.5379321e-09 3.3239944e-09 5.2083017e-10 -388.87343 0 Loop time of 0.663427 on 1 procs for 845 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.871864232 -388.873426108 -388.873426108 Force two-norm initial, final = 0.417355 5.87878e-12 Force max component initial, final = 0.298811 4.01144e-12 Final line search alpha, max atom move = 1 4.01144e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53699 | 0.53699 | 0.53699 | 0.0 | 80.94 Neigh | 0.039414 | 0.039414 | 0.039414 | 0.0 | 5.94 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 3.51 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.11 Other | | 0.06279 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1380702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380702 -388.92234 -388.92234 -202.11379 -245.23851 54.670085 -415.77296 -388.92234 0 1380800 -388.9256 -388.9256 -8.7344293 -13.064792 -13.388404 0.24990775 -388.9256 0 1380900 -388.92562 -388.92562 -0.55945492 0.87317082 1.5674934 -4.119029 -388.92562 0 1381000 -388.92562 -388.92562 1.7752782 1.7809331 1.7623157 1.7825857 -388.92562 0 1381100 -388.92562 -388.92562 -0.0059769855 0.04137115 -0.022498963 -0.036803144 -388.92562 0 1381200 -388.92562 -388.92562 -0.02014494 -0.016427856 -0.027984025 -0.016022937 -388.92562 0 1381300 -388.92562 -388.92562 -2.8743829e-06 2.4345739e-05 -2.8985874e-06 -3.0070301e-05 -388.92562 0 1381305 -388.92562 -388.92562 0.00086531984 0.00094232793 0.00081035525 0.00084327636 -388.92562 0 Loop time of 0.519492 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922341616 -388.925623473 -388.925623473 Force two-norm initial, final = 0.606037 1.81474e-06 Force max component initial, final = 0.50189 1.1373e-06 Final line search alpha, max atom move = 1 1.1373e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38295 | 0.38295 | 0.38295 | 0.0 | 73.72 Neigh | 0.070631 | 0.070631 | 0.070631 | 0.0 | 13.60 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 3.81 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04548 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 174 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 : 1381305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381305 -388.98596 -388.98596 -213.93333 -177.60295 37.812384 -502.00941 -388.98596 0 1381400 -388.9903 -388.9903 -1.457808 -6.9271466 -2.1659349 4.7196574 -388.9903 0 1381500 -388.99032 -388.99032 -0.59267067 -0.65776783 -1.1042 -0.016044174 -388.99032 0 1381600 -388.99032 -388.99032 -0.006350771 -0.83848959 0.22547313 0.59396415 -388.99032 0 1381700 -388.99032 -388.99032 -0.097283974 -0.26345268 0.18388487 -0.21228411 -388.99032 0 1381800 -388.99032 -388.99032 -0.075913308 -0.019046599 -0.18875174 -0.019941586 -388.99032 0 1381900 -388.99032 -388.99032 -0.016187409 -0.014378834 -0.017588133 -0.016595261 -388.99032 0 1382000 -388.99032 -388.99032 -0.0076647128 -0.010014264 -0.0052522415 -0.0077276324 -388.99032 0 1382100 -388.99032 -388.99032 -5.1838106e-08 3.9514891e-06 3.9141776e-06 -8.021181e-06 -388.99032 0 1382200 -388.99032 -388.99032 -9.5887197e-09 5.4709813e-09 -1.0303e-08 -2.3934141e-08 -388.99032 0 1382300 -388.99032 -388.99032 2.1217398e-09 3.1378713e-11 4.3707415e-09 1.9630991e-09 -388.99032 0 1382328 -388.99032 -388.99032 3.2922936e-09 2.1351218e-09 4.5934835e-09 3.1482755e-09 -388.99032 0 Loop time of 0.790431 on 1 procs for 1023 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985961903 -388.990317715 -388.990317715 Force two-norm initial, final = 0.668927 9.08932e-12 Force max component initial, final = 0.605722 5.53845e-12 Final line search alpha, max atom move = 1 5.53845e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6588 | 0.6588 | 0.6588 | 0.0 | 83.35 Neigh | 0.025018 | 0.025018 | 0.025018 | 0.0 | 3.17 Comm | 0.027314 | 0.027314 | 0.027314 | 0.0 | 3.46 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.12 Other | | 0.07815 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1382328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382328 -389.06175 -389.06175 -202.89933 -93.360956 27.775462 -543.11248 -389.06175 0 1382400 -389.06668 -389.06668 16.789447 18.402449 45.619784 -13.653891 -389.06668 0 1382500 -389.06677 -389.06677 2.9805926 3.2376868 2.4896847 3.2144061 -389.06677 0 1382600 -389.06677 -389.06677 2.8795913 2.436078 3.2129426 2.9897533 -389.06677 0 1382700 -389.06677 -389.06677 1.4856447 -0.086577121 0.29655046 4.2469609 -389.06677 0 1382800 -389.06677 -389.06677 -0.022960426 -0.01528218 -0.028296173 -0.025302924 -389.06677 0 1382900 -389.06677 -389.06677 0.0095959913 0.01108751 0.007767001 0.0099334625 -389.06677 0 1383000 -389.06677 -389.06677 -9.4265746e-05 -7.9726153e-05 -9.5386298e-05 -0.00010768479 -389.06677 0 1383100 -389.06677 -389.06677 -1.0891111e-06 -1.0781276e-06 -1.1275098e-06 -1.0616958e-06 -389.06677 0 1383200 -389.06677 -389.06677 5.4449466e-08 9.7190149e-08 5.1372856e-08 1.4785394e-08 -389.06677 0 1383261 -389.06677 -389.06677 -3.1606775e-09 -3.551952e-09 -1.4080896e-09 -4.5219908e-09 -389.06677 0 Loop time of 0.791954 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0617477 -389.066774148 -389.066774148 Force two-norm initial, final = 0.695839 8.17969e-12 Force max component initial, final = 0.655028 5.45507e-12 Final line search alpha, max atom move = 1 5.45507e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62119 | 0.62119 | 0.62119 | 0.0 | 78.44 Neigh | 0.065832 | 0.065832 | 0.065832 | 0.0 | 8.31 Comm | 0.028537 | 0.028537 | 0.028537 | 0.0 | 3.60 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.12 Other | | 0.07526 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 143 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 : 1383261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383261 -389.14514 -389.14514 -163.80615 1.507363 32.68164 -525.60744 -389.14514 0 1383300 -389.1492 -389.1492 2.495379 -30.37394 -17.151543 55.01162 -389.1492 0 1383400 -389.14945 -389.14945 19.831783 14.95868 18.161812 26.374857 -389.14945 0 1383500 -389.14947 -389.14947 1.0482697 1.4470064 0.72786443 0.96993813 -389.14947 0 1383600 -389.14947 -389.14947 0.12175502 0.19637464 0.14345371 0.025436712 -389.14947 0 1383700 -389.14947 -389.14947 0.00095591019 0.0030767751 -0.00052415921 0.00031511465 -389.14947 0 1383800 -389.14947 -389.14947 1.4269879e-06 1.2293701e-06 1.5781343e-06 1.4734593e-06 -389.14947 0 1383856 -389.14947 -389.14947 1.2988001e-07 1.4131167e-07 1.3080517e-07 1.1752319e-07 -389.14947 0 Loop time of 0.55051 on 1 procs for 595 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 = -389.145144491 -389.149468784 -389.149468784 Force two-norm initial, final = 0.665473 2.86043e-10 Force max component initial, final = 0.633672 1.70293e-10 Final line search alpha, max atom move = 1 1.70293e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39492 | 0.39492 | 0.39492 | 0.0 | 71.74 Neigh | 0.083532 | 0.083532 | 0.083532 | 0.0 | 15.17 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 3.88 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.11 Other | | 0.04998 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1383856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383856 -389.22513 -389.22513 -128.98125 59.37793 40.87411 -487.1958 -389.22513 0 1383900 -389.22831 -389.22831 5.8700076 6.0782437 5.7498611 5.781918 -389.22831 0 1384000 -389.22842 -389.22842 1.8591068 2.6039008 0.98273432 1.9906852 -389.22842 0 1384100 -389.22842 -389.22842 0.14058043 1.1684333 -0.82856787 0.081875833 -389.22842 0 1384200 -389.22842 -389.22842 1.2359256 1.2200464 1.2078494 1.279881 -389.22842 0 1384300 -389.22842 -389.22842 -0.020119519 0.11361466 -0.16184327 -0.01212995 -389.22842 0 1384381 -389.22842 -389.22842 0.00036397806 -0.0024772559 0.0028410642 0.0007281259 -389.22842 0 Loop time of 0.495157 on 1 procs for 525 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 = -389.22513369 -389.228424115 -389.228424115 Force two-norm initial, final = 0.61824 4.98686e-06 Force max component initial, final = 0.587208 3.42313e-06 Final line search alpha, max atom move = 1 3.42313e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3782 | 0.3782 | 0.3782 | 0.0 | 76.38 Neigh | 0.02341 | 0.02341 | 0.02341 | 0.0 | 4.73 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 4.64 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.10 Other | | 0.06994 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384381 -389.29373 -389.29373 -129.85204 58.255591 14.949039 -462.76074 -389.29373 0 1384400 -389.29591 -389.29591 -108.52849 -89.352227 -118.84382 -117.38943 -389.29591 0 1384500 -389.29627 -389.29627 8.8417557 19.11062 11.614501 -4.1998542 -389.29627 0 1384600 -389.29629 -389.29629 4.1552411 2.0011681 2.8005181 7.6640371 -389.29629 0 1384700 -389.29629 -389.29629 -0.095195669 -1.1037573 -1.037838 1.8560083 -389.29629 0 1384800 -389.2963 -389.2963 -0.32422076 -0.65837588 -0.1524269 -0.16185952 -389.2963 0 1384900 -389.2963 -389.2963 -0.18728662 -0.1552522 -0.21387876 -0.19272889 -389.2963 0 1385000 -389.2963 -389.2963 -0.32985408 -0.030689647 -0.64194245 -0.31693014 -389.2963 0 1385100 -389.2963 -389.2963 -0.11732451 -0.17570034 -0.25550216 0.079228967 -389.2963 0 1385200 -389.2963 -389.2963 -0.023652243 -0.018284621 -0.023601684 -0.029070425 -389.2963 0 1385300 -389.2963 -389.2963 -0.00079851802 -0.00087633765 -0.00076473861 -0.00075447779 -389.2963 0 1385400 -389.2963 -389.2963 -1.8807973e-05 -1.3115924e-05 -2.2131499e-05 -2.1176496e-05 -389.2963 0 1385500 -389.2963 -389.2963 -1.4131061e-06 -1.9379197e-06 -1.6205692e-06 -6.8082952e-07 -389.2963 0 1385600 -389.2963 -389.2963 5.2334702e-10 1.025108e-08 -2.7018366e-09 -5.9792022e-09 -389.2963 0 1385642 -389.2963 -389.2963 5.1206333e-09 2.2927817e-09 5.5028644e-09 7.5662538e-09 -389.2963 0 Loop time of 1.12672 on 1 procs for 1261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293727565 -389.296295335 -389.296295335 Force two-norm initial, final = 0.580682 1.52938e-11 Force max component initial, final = 0.557651 9.12124e-12 Final line search alpha, max atom move = 1 9.12124e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88223 | 0.88223 | 0.88223 | 0.0 | 78.30 Neigh | 0.093724 | 0.093724 | 0.093724 | 0.0 | 8.32 Comm | 0.039075 | 0.039075 | 0.039075 | 0.0 | 3.47 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.12 Other | | 0.1101 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 223 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 : 1385642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385642 -389.34604 -389.34604 -136.57326 22.91502 -16.787634 -415.84716 -389.34604 0 1385700 -389.34776 -389.34776 -20.734481 -14.816751 -13.991303 -33.395388 -389.34776 0 1385800 -389.34787 -389.34787 0.15222402 -0.32779525 -0.097907575 0.88237488 -389.34787 0 1385900 -389.34787 -389.34787 -0.12025319 0.25290595 0.36990878 -0.98357428 -389.34787 0 1386000 -389.34787 -389.34787 -0.016324648 0.015470035 0.058327353 -0.12277133 -389.34787 0 1386100 -389.34787 -389.34787 3.8661335e-05 1.069785e-05 -5.8082173e-05 0.00016336833 -389.34787 0 1386200 -389.34787 -389.34787 -1.2971322e-05 -1.0535126e-05 -1.2251667e-05 -1.6127173e-05 -389.34787 0 1386300 -389.34787 -389.34787 6.5868414e-08 4.6061811e-08 1.2900944e-07 2.2533991e-08 -389.34787 0 1386400 -389.34787 -389.34787 -1.7691719e-09 3.0875955e-09 -2.6693167e-09 -5.7257946e-09 -389.34787 0 1386500 -389.34787 -389.34787 -1.2427673e-10 -3.9197335e-10 3.5694739e-10 -3.3780422e-10 -389.34787 0 1386529 -389.34787 -389.34787 -3.6992355e-09 -2.4739039e-09 -2.0679811e-09 -6.5558214e-09 -389.34787 0 Loop time of 0.763559 on 1 procs for 887 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 = -389.346035157 -389.347867942 -389.347867942 Force two-norm initial, final = 0.51457 8.87848e-12 Force max component initial, final = 0.501025 7.90118e-12 Final line search alpha, max atom move = 1 7.90118e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59295 | 0.59295 | 0.59295 | 0.0 | 77.66 Neigh | 0.069871 | 0.069871 | 0.069871 | 0.0 | 9.15 Comm | 0.026774 | 0.026774 | 0.026774 | 0.0 | 3.51 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.12 Other | | 0.07291 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 154 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 : 1386529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386529 -389.37934 -389.37934 -142.91609 -33.287068 -50.97877 -344.48242 -389.37934 0 1386600 -389.38036 -389.38036 -8.792486 -18.81501 -17.577422 10.014974 -389.38036 0 1386700 -389.38044 -389.38044 9.3066607 15.900923 14.453489 -2.43443 -389.38044 0 1386800 -389.38046 -389.38046 2.0769411 3.8587706 3.7168642 -1.3448115 -389.38046 0 1386900 -389.38046 -389.38046 -0.083123339 -0.21636761 -0.21195313 0.17895072 -389.38046 0 1387000 -389.38046 -389.38046 -0.33513799 -0.089039215 -0.2684809 -0.64789385 -389.38046 0 1387100 -389.38046 -389.38046 -0.022102791 -0.028634019 -0.011269693 -0.02640466 -389.38046 0 1387200 -389.38046 -389.38046 -0.016252329 0.015423565 0.047899875 -0.11208043 -389.38046 0 1387300 -389.38046 -389.38046 -0.00020054192 -2.3067106e-05 -0.00014126637 -0.00043729228 -389.38046 0 1387400 -389.38046 -389.38046 -1.3781303e-08 -1.4991213e-06 1.0903766e-06 3.6740081e-07 -389.38046 0 1387500 -389.38046 -389.38046 1.762344e-09 6.7027734e-09 4.0986215e-08 -4.2401957e-08 -389.38046 0 1387518 -389.38046 -389.38046 1.2058087e-08 1.3378391e-08 2.0096876e-08 2.6989934e-09 -389.38046 0 Loop time of 0.99686 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379342347 -389.38046362 -389.38046362 Force two-norm initial, final = 0.428378 3.04173e-11 Force max component initial, final = 0.41496 2.42017e-11 Final line search alpha, max atom move = 1 2.42017e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7145 | 0.7145 | 0.7145 | 0.0 | 71.67 Neigh | 0.15313 | 0.15313 | 0.15313 | 0.0 | 15.36 Comm | 0.037424 | 0.037424 | 0.037424 | 0.0 | 3.75 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.12 Other | | 0.09045 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 346 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387518 -389.39221 -389.39221 -127.39018 -75.67248 -75.163542 -231.33453 -389.39221 0 1387600 -389.39256 -389.39256 -5.5972696 -6.4076219 -4.81477 -5.5694171 -389.39256 0 1387700 -389.39256 -389.39256 0.66988636 -0.020351849 1.5400462 0.48996475 -389.39256 0 1387800 -389.39257 -389.39257 0.22680455 0.31816134 0.19925009 0.16300221 -389.39257 0 1387900 -389.39257 -389.39257 -0.0013846005 0.016846169 -0.010381328 -0.010618642 -389.39257 0 1388000 -389.39257 -389.39257 -0.00076965326 -0.0047227995 0.0016618881 0.00075195169 -389.39257 0 1388100 -389.39257 -389.39257 -4.7779607e-06 1.9043557e-06 -8.791959e-06 -7.4462787e-06 -389.39257 0 1388200 -389.39257 -389.39257 -6.1987801e-08 5.8135101e-08 -7.0998678e-07 4.6588827e-07 -389.39257 0 1388300 -389.39257 -389.39257 2.5500165e-08 2.3975096e-08 2.7342889e-08 2.5182509e-08 -389.39257 0 1388336 -389.39257 -389.39257 1.6554437e-10 4.6167049e-10 1.1838668e-09 -1.1489041e-09 -389.39257 0 Loop time of 0.675977 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392213812 -389.392565618 -389.392565618 Force two-norm initial, final = 0.308717 2.70976e-12 Force max component initial, final = 0.278603 1.42549e-12 Final line search alpha, max atom move = 1 1.42549e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56279 | 0.56279 | 0.56279 | 0.0 | 83.26 Neigh | 0.02079 | 0.02079 | 0.02079 | 0.0 | 3.08 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.25 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.06941 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1388336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388336 -389.38199 -389.38199 -75.704599 -108.66851 -84.988044 -33.457244 -389.38199 0 1388400 -389.38208 -389.38208 0.062208007 0.058082776 0.091255598 0.037285649 -389.38208 0 1388500 -389.38208 -389.38208 -0.0030964741 -0.0040369673 -0.0029802939 -0.0022721611 -389.38208 0 1388600 -389.38208 -389.38208 3.6338967e-06 -9.4064154e-06 0.00013592404 -0.00011561594 -389.38208 0 1388700 -389.38208 -389.38208 -4.7346696e-09 8.6545268e-07 4.8034665e-07 -1.3600033e-06 -389.38208 0 1388735 -389.38208 -389.38208 7.1919636e-07 6.8826923e-07 1.3874981e-06 8.1821772e-08 -389.38208 0 Loop time of 0.313111 on 1 procs for 399 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 = -389.38198616 -389.382077679 -389.382077679 Force two-norm initial, final = 0.175183 1.93757e-09 Force max component initial, final = 0.13085 1.67061e-09 Final line search alpha, max atom move = 1 1.67061e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26798 | 0.26798 | 0.26798 | 0.0 | 85.59 Neigh | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.65 Comm | 0.0098522 | 0.0098522 | 0.0098522 | 0.0 | 3.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.12 Other | | 0.03276 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1388735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388735 -389.34806 -389.34806 -27.267108 -133.3148 -84.609792 136.12327 -389.34806 0 1388800 -389.34869 -389.34869 0.039422602 -0.9675448 -0.53229655 1.6181092 -389.34869 0 1388900 -389.34869 -389.34869 -0.21367156 -0.18032293 0.10954404 -0.57023578 -389.34869 0 1389000 -389.34869 -389.34869 -0.097942467 0.018355134 -0.11458709 -0.19759545 -389.34869 0 1389100 -389.34869 -389.34869 0.097172767 -0.069697969 0.16601841 0.19519786 -389.34869 0 1389200 -389.34869 -389.34869 0.00087039063 0.001671707 -0.00065964806 0.001599113 -389.34869 0 1389300 -389.34869 -389.34869 7.6920417e-07 6.0592477e-07 6.565703e-07 1.0451175e-06 -389.34869 0 1389359 -389.34869 -389.34869 -1.2811218e-08 -1.2605931e-08 -1.3766796e-08 -1.2060928e-08 -389.34869 0 Loop time of 0.483033 on 1 procs for 624 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348064728 -389.348689264 -389.348689264 Force two-norm initial, final = 0.267367 3.1066e-11 Force max component initial, final = 0.163893 1.65759e-11 Final line search alpha, max atom move = 1 1.65759e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4094 | 0.4094 | 0.4094 | 0.0 | 84.76 Neigh | 0.0080156 | 0.0080156 | 0.0080156 | 0.0 | 1.66 Comm | 0.015728 | 0.015728 | 0.015728 | 0.0 | 3.26 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.13 Other | | 0.04916 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1389359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389359 -389.2949 -389.2949 38.462536 -90.258441 -60.392348 266.0384 -389.2949 0 1389400 -389.29641 -389.29641 0.19952008 3.3736709 -1.8802991 -0.89481154 -389.29641 0 1389500 -389.29645 -389.29645 -1.0237925 -1.4516977 -0.5627053 -1.0569745 -389.29645 0 1389600 -389.29645 -389.29645 -0.24384138 -0.3601222 -0.13851274 -0.23288919 -389.29645 0 1389700 -389.29645 -389.29645 -0.23014455 -0.030155328 -0.23955451 -0.42072382 -389.29645 0 1389800 -389.29645 -389.29645 -0.016826702 0.0068963268 -0.015155092 -0.042221343 -389.29645 0 1389900 -389.29645 -389.29645 7.9044704e-05 8.2123122e-05 7.9594118e-05 7.5416872e-05 -389.29645 0 1390000 -389.29645 -389.29645 -1.4954187e-06 -1.4293828e-05 4.3926997e-06 5.4148725e-06 -389.29645 0 1390100 -389.29645 -389.29645 4.0146921e-09 1.3720247e-08 2.6802329e-09 -4.356404e-09 -389.29645 0 1390200 -389.29645 -389.29645 5.1125548e-09 8.8727583e-09 7.2430272e-09 -7.7812114e-10 -389.29645 0 1390230 -389.29645 -389.29645 -1.875019e-08 -2.2581791e-08 -1.7816384e-08 -1.5852395e-08 -389.29645 0 Loop time of 0.66581 on 1 procs for 871 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 = -389.294901471 -389.296451923 -389.296451923 Force two-norm initial, final = 0.374468 4.14156e-11 Force max component initial, final = 0.320302 2.71943e-11 Final line search alpha, max atom move = 1 2.71943e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5541 | 0.5541 | 0.5541 | 0.0 | 83.22 Neigh | 0.020562 | 0.020562 | 0.020562 | 0.0 | 3.09 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 3.33 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.06798 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1390230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390230 -389.22962 -389.22962 76.654157 -56.436456 -33.826846 320.22577 -389.22962 0 1390300 -389.23189 -389.23189 -7.5248733 -7.2201686 -6.1894084 -9.1650429 -389.23189 0 1390400 -389.23189 -389.23189 -1.500121 -1.5514149 -1.2471175 -1.7018305 -389.23189 0 1390500 -389.23189 -389.23189 -0.82977384 -1.5516578 -0.58555476 -0.35210898 -389.23189 0 1390600 -389.2319 -389.2319 0.029617551 -2.0991413 0.580598 1.607396 -389.2319 0 1390700 -389.2319 -389.2319 0.021154326 0.02039171 0.021746516 0.021324752 -389.2319 0 1390800 -389.2319 -389.2319 -0.0019412066 -0.0018804649 -0.0021716411 -0.0017715138 -389.2319 0 1390900 -389.2319 -389.2319 7.0343183e-07 -3.6596144e-07 1.0958213e-06 1.3804356e-06 -389.2319 0 1391000 -389.2319 -389.2319 6.9784102e-08 -3.1054989e-07 6.0136116e-07 -8.1458961e-08 -389.2319 0 1391100 -389.2319 -389.2319 3.1398888e-09 4.3478521e-09 4.2106735e-09 8.6114082e-10 -389.2319 0 1391139 -389.2319 -389.2319 4.9134545e-10 6.0744786e-10 5.019894e-10 3.6459909e-10 -389.2319 0 Loop time of 0.716224 on 1 procs for 909 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 = -389.229624339 -389.231897104 -389.231897104 Force two-norm initial, final = 0.431751 2.70761e-12 Force max component initial, final = 0.385563 7.31574e-13 Final line search alpha, max atom move = 1 7.31574e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59982 | 0.59982 | 0.59982 | 0.0 | 83.75 Neigh | 0.019418 | 0.019418 | 0.019418 | 0.0 | 2.71 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 3.31 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.12 Other | | 0.07222 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1391139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391139 -389.15857 -389.15857 81.453575 -34.229813 -46.103562 324.6941 -389.15857 0 1391200 -389.16103 -389.16103 5.1129254 5.4168959 4.5667489 5.3551314 -389.16103 0 1391300 -389.16105 -389.16105 0.83387502 -1.1548979 0.84232404 2.8141989 -389.16105 0 1391400 -389.16105 -389.16105 0.17272029 0.037163103 0.26428637 0.21671139 -389.16105 0 1391500 -389.16105 -389.16105 -0.02427162 -0.04741985 -0.018311178 -0.0070838319 -389.16105 0 1391541 -389.16105 -389.16105 -0.011321517 -0.022801116 -0.016188861 0.0050254245 -389.16105 0 Loop time of 0.330869 on 1 procs for 402 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 = -389.158574085 -389.161050992 -389.161050992 Force two-norm initial, final = 0.438871 4.18469e-05 Force max component initial, final = 0.390983 2.7462e-05 Final line search alpha, max atom move = 1 2.7462e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26312 | 0.26312 | 0.26312 | 0.0 | 79.52 Neigh | 0.024402 | 0.024402 | 0.024402 | 0.0 | 7.38 Comm | 0.011311 | 0.011311 | 0.011311 | 0.0 | 3.42 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.11 Other | | 0.03159 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1391541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391541 -389.21702 -389.21702 -135.70817 -0.70114715 -68.341374 -338.08198 -389.21702 0 1391600 -389.21864 -389.21864 -2.6713665 5.7753007 -0.50027506 -13.289125 -389.21864 0 1391700 -389.21866 -389.21866 -0.025676683 -0.25374959 0.23510044 -0.058380891 -389.21866 0 1391800 -389.21866 -389.21866 -0.04334307 -0.077885089 -0.29767652 0.2455324 -389.21866 0 1391900 -389.21866 -389.21866 0.00025875371 -0.014466017 0.011725304 0.0035169743 -389.21866 0 1392000 -389.21866 -389.21866 0.00049608551 -0.00020232574 0.0012471833 0.00044339893 -389.21866 0 1392100 -389.21866 -389.21866 2.133519e-07 2.1369943e-07 2.2131718e-07 2.050391e-07 -389.21866 0 1392200 -389.21866 -389.21866 -4.6998305e-08 -2.1661792e-08 -4.1196607e-08 -7.8136515e-08 -389.21866 0 1392206 -389.21866 -389.21866 -2.324361e-09 -5.9010004e-09 -3.32347e-09 2.2513873e-09 -389.21866 0 Loop time of 0.539079 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217021574 -389.218662924 -389.218662924 Force two-norm initial, final = 0.436094 1.53341e-11 Force max component initial, final = 0.407153 7.10438e-12 Final line search alpha, max atom move = 1 7.10438e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44185 | 0.44185 | 0.44185 | 0.0 | 81.96 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 4.77 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.31 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.12 Other | | 0.05291 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392206 -389.14914 -389.14914 104.39517 15.884583 -44.629067 341.92999 -389.14914 0 1392300 -389.15144 -389.15144 -0.12782272 -1.1974841 -0.32745094 1.1414669 -389.15144 0 1392400 -389.15144 -389.15144 0.88535531 1.1437047 1.1591386 0.3532226 -389.15144 0 1392500 -389.15145 -389.15145 -0.21877342 -0.27043043 0.13504464 -0.52093447 -389.15145 0 1392600 -389.15145 -389.15145 0.00064046457 -0.010679487 -0.0004669445 0.013067825 -389.15145 0 1392700 -389.15145 -389.15145 0.0014198846 0.0011438054 0.0017555088 0.0013603396 -389.15145 0 1392800 -389.15145 -389.15145 -3.5107085e-05 -7.8141735e-05 -2.3830918e-05 -3.3486006e-06 -389.15145 0 1392900 -389.15145 -389.15145 6.2952336e-07 -6.1762764e-07 -3.2705114e-06 5.7767091e-06 -389.15145 0 1393000 -389.15145 -389.15145 1.7730108e-09 1.400709e-09 7.3704643e-09 -3.4521408e-09 -389.15145 0 1393100 -389.15145 -389.15145 -6.56788e-10 2.9908463e-10 -8.7997682e-10 -1.3894718e-09 -389.15145 0 1393154 -389.15145 -389.15145 -7.3219765e-10 -3.1303708e-10 6.1396192e-10 -2.4975178e-09 -389.15145 0 Loop time of 0.798345 on 1 procs for 948 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14914232 -389.151446109 -389.151446109 Force two-norm initial, final = 0.450231 6.74338e-12 Force max component initial, final = 0.411709 3.0067e-12 Final line search alpha, max atom move = 1 3.0067e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65444 | 0.65444 | 0.65444 | 0.0 | 81.97 Neigh | 0.035375 | 0.035375 | 0.035375 | 0.0 | 4.43 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 3.31 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.12 Other | | 0.08092 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1393154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393154 -389.08733 -389.08733 147.65306 116.27004 -57.599652 384.28879 -389.08733 0 1393200 -389.08951 -389.08951 7.4276043 4.2490867 11.315661 6.7180648 -389.08951 0 1393300 -389.08954 -389.08954 2.084083 2.932602 2.566902 0.75274494 -389.08954 0 1393400 -389.08955 -389.08955 2.8088856 4.1987349 0.73974654 3.4881755 -389.08955 0 1393500 -389.08955 -389.08955 2.2297906 2.3803811 1.2188847 3.0901059 -389.08955 0 1393600 -389.08956 -389.08956 0.18275192 0.15495431 0.1630456 0.23025586 -389.08956 0 1393700 -389.08956 -389.08956 -0.0077379227 -0.014248273 -0.0083980275 -0.00056746755 -389.08956 0 1393800 -389.08956 -389.08956 -0.011396238 -0.0040329651 -0.012151057 -0.018004691 -389.08956 0 1393808 -389.08956 -389.08956 0.0038298039 0.0040802225 0.0047352861 0.002673903 -389.08956 0 Loop time of 0.584095 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.087334936 -389.089561543 -389.089561543 Force two-norm initial, final = 0.513458 8.36578e-06 Force max component initial, final = 0.462788 5.70539e-06 Final line search alpha, max atom move = 1 5.70539e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47787 | 0.47787 | 0.47787 | 0.0 | 81.81 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 4.40 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 3.34 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.12 Other | | 0.06016 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1393808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393808 -389.03516 -389.03516 151.9009 149.41236 -57.385003 363.67535 -389.03516 0 1393900 -389.03672 -389.03672 -2.5506879 -1.7960156 -1.3635592 -4.4924888 -389.03672 0 1394000 -389.03672 -389.03672 -1.5532067 -3.2488145 -1.2724444 -0.13836115 -389.03672 0 1394100 -389.03672 -389.03672 -0.74274739 -0.41616494 -0.39507988 -1.4169974 -389.03672 0 1394200 -389.03672 -389.03672 0.016543848 0.26054406 -0.27547503 0.064562515 -389.03672 0 1394300 -389.03672 -389.03672 0.011254541 0.0086593617 0.014183472 0.010920789 -389.03672 0 1394400 -389.03672 -389.03672 3.4494587e-06 3.8517965e-05 -2.3361419e-05 -4.8081704e-06 -389.03672 0 1394500 -389.03672 -389.03672 2.4268554e-08 2.9374732e-08 -1.7118444e-07 2.1461537e-07 -389.03672 0 1394600 -389.03672 -389.03672 6.4125631e-08 1.1600423e-07 6.0234069e-08 1.6138595e-08 -389.03672 0 1394700 -389.03672 -389.03672 1.6622491e-09 9.5709619e-10 5.3200011e-09 -1.2903499e-09 -389.03672 0 1394759 -389.03672 -389.03672 -8.556111e-10 -7.5203305e-10 -6.2835475e-11 -1.7519648e-09 -389.03672 0 Loop time of 0.771882 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035156573 -389.036723619 -389.036723619 Force two-norm initial, final = 0.493519 2.53728e-12 Force max component initial, final = 0.438068 2.11012e-12 Final line search alpha, max atom move = 1 2.11012e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63566 | 0.63566 | 0.63566 | 0.0 | 82.35 Neigh | 0.032588 | 0.032588 | 0.032588 | 0.0 | 4.22 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 3.32 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.12 Other | | 0.07692 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1394759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394759 -388.99394 -388.99394 123.12473 100.11756 -42.274197 311.53082 -388.99394 0 1394800 -388.9948 -388.9948 1.3166495 7.5635403 1.082083 -4.6956748 -388.9948 0 1394900 -388.99484 -388.99484 -1.1446223 -2.4255421 -1.2902586 0.28193377 -388.99484 0 1395000 -388.99484 -388.99484 -0.03391163 0.45443838 -0.66830683 0.11213356 -388.99484 0 1395100 -388.99484 -388.99484 -0.066625553 0.13790606 -0.33865125 0.00086853674 -388.99484 0 1395200 -388.99484 -388.99484 -0.0024232814 -0.0063392609 0.0033832065 -0.0043137899 -388.99484 0 1395300 -388.99484 -388.99484 -0.010661682 -0.011622282 -0.022178752 0.0018159874 -388.99484 0 1395400 -388.99484 -388.99484 -0.00052898434 -0.0010295206 -0.0039770035 0.0034195711 -388.99484 0 1395500 -388.99484 -388.99484 -5.2324682e-08 -0.00012238512 0.0001180675 4.1606421e-06 -388.99484 0 1395600 -388.99484 -388.99484 -1.5062128e-08 -1.9420764e-07 4.1160717e-07 -2.6258592e-07 -388.99484 0 1395693 -388.99484 -388.99484 -1.3853236e-10 1.8036532e-08 -1.1548797e-08 -6.903332e-09 -388.99484 0 Loop time of 0.708585 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993940332 -388.994841652 -388.994841652 Force two-norm initial, final = 0.405436 2.81816e-11 Force max component initial, final = 0.37535 2.17336e-11 Final line search alpha, max atom move = 1 2.17336e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59475 | 0.59475 | 0.59475 | 0.0 | 83.94 Neigh | 0.019495 | 0.019495 | 0.019495 | 0.0 | 2.75 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 3.21 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.12 Other | | 0.07057 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1395693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395693 -388.96572 -388.96572 81.59582 16.707056 -20.499406 248.57981 -388.96572 0 1395700 -388.9659 -388.9659 -8.4327821 -12.912079 -15.011324 2.625056 -388.9659 0 1395800 -388.96612 -388.96612 -3.977045 -1.5010257 -3.8887704 -6.541339 -388.96612 0 1395900 -388.96612 -388.96612 0.030380049 0.012997825 0.038305997 0.039836324 -388.96612 0 1395906 -388.96612 -388.96612 0.0011244574 -0.00041827473 0.00038812592 0.0034035209 -388.96612 0 Loop time of 0.181911 on 1 procs for 213 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 = -388.965717373 -388.966122493 -388.966122493 Force two-norm initial, final = 0.304011 1.47755e-05 Force max component initial, final = 0.299565 4.10099e-06 Final line search alpha, max atom move = 1 4.10099e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13501 | 0.13501 | 0.13501 | 0.0 | 74.22 Neigh | 0.024021 | 0.024021 | 0.024021 | 0.0 | 13.20 Comm | 0.0066259 | 0.0066259 | 0.0066259 | 0.0 | 3.64 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.11 Other | | 0.01601 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1395906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395906 -388.9505 -388.9505 105.5294 32.169506 4.4399232 279.97877 -388.9505 0 1396000 -388.95094 -388.95094 0.99631171 0.035227397 1.7342314 1.2194763 -388.95094 0 1396100 -388.95094 -388.95094 0.22130714 0.33959173 0.28893945 0.035390253 -388.95094 0 1396200 -388.95094 -388.95094 -0.0043610157 -0.0084600375 -0.00045637675 -0.0041666328 -388.95094 0 1396300 -388.95094 -388.95094 6.7218731e-05 7.3300419e-05 6.371415e-05 6.4641625e-05 -388.95094 0 1396400 -388.95094 -388.95094 6.0345184e-07 5.7045301e-07 6.0506669e-07 6.3483583e-07 -388.95094 0 1396471 -388.95094 -388.95094 -2.6197171e-09 2.0530291e-09 -2.0252101e-09 -7.8869701e-09 -388.95094 0 Loop time of 0.443731 on 1 procs for 565 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 = -388.950503986 -388.950942284 -388.950942284 Force two-norm initial, final = 0.341548 1.11895e-11 Force max component initial, final = 0.33745 9.50451e-12 Final line search alpha, max atom move = 1 9.50451e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35911 | 0.35911 | 0.35911 | 0.0 | 80.93 Neigh | 0.024272 | 0.024272 | 0.024272 | 0.0 | 5.47 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 3.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.12 Other | | 0.04438 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1396471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396471 -388.94788 -388.94788 145.15881 86.765275 29.206547 319.50461 -388.94788 0 1396500 -388.94838 -388.94838 10.074409 9.5231509 14.636149 6.0639262 -388.94838 0 1396600 -388.94845 -388.94845 -0.016758027 -0.51095827 0.14618208 0.31450211 -388.94845 0 1396700 -388.94845 -388.94845 0.00016505866 0.0016368599 0.0014438771 -0.002585561 -388.94845 0 1396800 -388.94845 -388.94845 1.0927796e-05 -8.4310886e-05 4.5505029e-05 7.1589247e-05 -388.94845 0 1396900 -388.94845 -388.94845 -1.1741277e-07 -1.712002e-07 6.3317891e-08 -2.44356e-07 -388.94845 0 1397000 -388.94845 -388.94845 1.1557241e-09 2.4829936e-09 2.9655427e-09 -1.9813641e-09 -388.94845 0 1397026 -388.94845 -388.94845 9.1765643e-09 4.4666503e-09 1.2370151e-08 1.0692892e-08 -388.94845 0 Loop time of 0.446596 on 1 procs for 555 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 = -388.947883102 -388.948449962 -388.948449962 Force two-norm initial, final = 0.402571 2.1535e-11 Force max component initial, final = 0.385152 1.49171e-11 Final line search alpha, max atom move = 1 1.49171e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36248 | 0.36248 | 0.36248 | 0.0 | 81.16 Neigh | 0.025523 | 0.025523 | 0.025523 | 0.0 | 5.71 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.48 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.04239 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 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 : 1397026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397026 -388.95911 -388.95911 163.91706 120.87726 53.113587 317.76032 -388.95911 0 1397100 -388.95966 -388.95966 0.46180383 0.36035043 -0.079669642 1.1047307 -388.95966 0 1397200 -388.95967 -388.95967 -0.12718066 0.49972988 -0.78183331 -0.09943856 -388.95967 0 1397300 -388.95967 -388.95967 -0.47970616 -0.56956045 -0.34112169 -0.52843633 -388.95967 0 1397400 -388.95967 -388.95967 0.005303724 0.0053766204 0.0062053718 0.0043291797 -388.95967 0 1397500 -388.95967 -388.95967 -9.0220522e-06 0.00037728408 -0.00040971343 5.36319e-06 -388.95967 0 1397600 -388.95967 -388.95967 -1.178907e-07 -3.0207759e-08 -6.0055139e-08 -2.634092e-07 -388.95967 0 1397641 -388.95967 -388.95967 2.7505149e-07 1.2247104e-07 2.9396859e-07 4.0871486e-07 -388.95967 0 Loop time of 0.489719 on 1 procs for 615 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 = -388.959105034 -388.959668663 -388.959668663 Force two-norm initial, final = 0.416594 6.56335e-10 Force max component initial, final = 0.383135 4.92771e-10 Final line search alpha, max atom move = 1 4.92771e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40487 | 0.40487 | 0.40487 | 0.0 | 82.67 Neigh | 0.01877 | 0.01877 | 0.01877 | 0.0 | 3.83 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 3.42 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.13 Other | | 0.04859 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 1397641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397641 -388.98361 -388.98361 90.642548 10.249491 71.953211 189.72494 -388.98361 0 1397700 -388.9838 -388.9838 -0.32734166 -1.3458196 0.32466213 0.039132506 -388.9838 0 1397800 -388.98381 -388.98381 -2.3981664 -3.5073535 0.20953956 -3.8966853 -388.98381 0 1397900 -388.98381 -388.98381 -0.094550835 -0.064681009 -0.14228591 -0.076685587 -388.98381 0 1398000 -388.98381 -388.98381 -0.00061486824 -0.05236159 -0.07173119 0.12224817 -388.98381 0 1398100 -388.98381 -388.98381 0.00013286994 0.00020347678 0.00014192049 5.3212535e-05 -388.98381 0 1398200 -388.98381 -388.98381 8.5566385e-06 8.1832398e-06 8.9851158e-06 8.5015597e-06 -388.98381 0 1398300 -388.98381 -388.98381 1.4746429e-06 1.53227e-06 9.482311e-07 1.9434276e-06 -388.98381 0 1398331 -388.98381 -388.98381 3.9301878e-07 4.151781e-07 5.1444267e-07 2.4943558e-07 -388.98381 0 Loop time of 0.544133 on 1 procs for 690 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 = -388.983614273 -388.983807309 -388.983807309 Force two-norm initial, final = 0.246998 8.54201e-10 Force max component initial, final = 0.228816 6.20515e-10 Final line search alpha, max atom move = 1 6.20515e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45321 | 0.45321 | 0.45321 | 0.0 | 83.29 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 3.31 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 3.41 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05355 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1398331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398331 -389.01718 -389.01718 6.4351456 -114.68973 90.871148 43.124024 -389.01718 0 1398400 -389.01746 -389.01746 0.60565183 0.68127336 0.83276988 0.30291225 -389.01746 0 1398500 -389.01746 -389.01746 -0.0023116979 -0.00070394867 0.011412648 -0.017643793 -389.01746 0 1398539 -389.01746 -389.01746 -0.0018038738 -0.0068776515 0.010250097 -0.0087840669 -389.01746 0 Loop time of 0.156921 on 1 procs for 208 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 = -389.017178935 -389.017457568 -389.017457568 Force two-norm initial, final = 0.194414 1.94888e-05 Force max component initial, final = 0.138338 1.23616e-05 Final line search alpha, max atom move = 1 1.23616e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13391 | 0.13391 | 0.13391 | 0.0 | 85.34 Neigh | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 1.17 Comm | 0.0052445 | 0.0052445 | 0.0052445 | 0.0 | 3.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.13 Other | | 0.01569 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1398539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398539 -389.05754 -389.05754 -38.512069 -155.04041 110.58669 -71.08249 -389.05754 0 1398600 -389.05826 -389.05826 0.10104794 -0.30965185 0.37909621 0.23369946 -389.05826 0 1398700 -389.05826 -389.05826 0.0013038468 0.0016259413 -0.0025372594 0.0048228585 -389.05826 0 1398800 -389.05826 -389.05826 0.00085931969 0.0008341308 0.00060538318 0.0011384451 -389.05826 0 1398900 -389.05826 -389.05826 4.579165e-07 -3.2188202e-07 -1.9448575e-06 3.640489e-06 -389.05826 0 1398905 -389.05826 -389.05826 6.5824024e-06 6.2340594e-06 7.035467e-06 6.4776808e-06 -389.05826 0 Loop time of 0.29794 on 1 procs for 366 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 = -389.057543009 -389.058257015 -389.058257015 Force two-norm initial, final = 0.262186 1.59541e-08 Force max component initial, final = 0.187007 8.48318e-09 Final line search alpha, max atom move = 1 8.48318e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24657 | 0.24657 | 0.24657 | 0.0 | 82.76 Neigh | 0.011018 | 0.011018 | 0.011018 | 0.0 | 3.70 Comm | 0.010157 | 0.010157 | 0.010157 | 0.0 | 3.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.12 Other | | 0.02974 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1398905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398905 -389.10409 -389.10409 -75.666659 -154.11816 106.76629 -179.64811 -389.10409 0 1399000 -389.10552 -389.10552 -7.1019023 3.603414 -6.2187317 -18.690389 -389.10552 0 1399100 -389.10553 -389.10553 -0.12774478 -1.2303808 0.057921265 0.78922521 -389.10553 0 1399200 -389.10553 -389.10553 0.60414264 0.55282578 0.58808803 0.67151411 -389.10553 0 1399300 -389.10553 -389.10553 0.024306267 0.0072118981 -0.018824194 0.084531098 -389.10553 0 1399400 -389.10553 -389.10553 0.00064117956 0.0079966309 -0.0010953946 -0.0049776977 -389.10553 0 1399500 -389.10553 -389.10553 1.743418e-05 -0.00015854662 0.00014302969 6.7819472e-05 -389.10553 0 1399600 -389.10553 -389.10553 1.6868842e-05 4.0307152e-05 1.4003528e-05 -3.7041555e-06 -389.10553 0 1399700 -389.10553 -389.10553 -2.0949518e-09 -1.1124016e-08 -9.1419074e-09 1.3981068e-08 -389.10553 0 1399800 -389.10553 -389.10553 -1.0732437e-08 -9.6908337e-09 -1.6035625e-08 -6.4708533e-09 -389.10553 0 1399839 -389.10553 -389.10553 -9.4704378e-09 -7.313134e-09 -1.170857e-08 -9.3896089e-09 -389.10553 0 Loop time of 0.781462 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104086314 -389.105532069 -389.105532069 Force two-norm initial, final = 0.336741 2.05447e-11 Force max component initial, final = 0.216667 1.4115e-11 Final line search alpha, max atom move = 1 1.4115e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.627 | 0.627 | 0.627 | 0.0 | 80.23 Neigh | 0.050738 | 0.050738 | 0.050738 | 0.0 | 6.49 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 3.49 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.11 Other | | 0.07539 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 118 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 : 1399839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399839 -389.15616 -389.15616 -93.420271 -111.32704 83.468208 -252.40198 -389.15616 0 1399900 -389.15808 -389.15808 9.4020058 20.381532 1.9926474 5.8318377 -389.15808 0 1400000 -389.15811 -389.15811 0.90831258 2.2487822 0.51346912 -0.037313598 -389.15811 0 1400100 -389.15811 -389.15811 0.53234069 1.5128753 0.18871962 -0.10457281 -389.15811 0 1400200 -389.15811 -389.15811 -0.13573683 -0.22830513 0.018154166 -0.19705953 -389.15811 0 1400300 -389.15811 -389.15811 0.0014234282 0.010404964 -0.0028146315 -0.0033200485 -389.15811 0 1400400 -389.15811 -389.15811 -1.4468082e-05 -0.00014543086 6.0050412e-05 4.1976202e-05 -389.15811 0 1400500 -389.15811 -389.15811 9.4373009e-07 7.8484242e-07 9.8585841e-07 1.0604894e-06 -389.15811 0 1400600 -389.15811 -389.15811 -2.0214047e-08 -2.7536681e-08 -1.8183131e-08 -1.492233e-08 -389.15811 0 1400700 -389.15811 -389.15811 -3.7178967e-09 -1.5767833e-08 1.5549978e-09 3.0591452e-09 -389.15811 0 1400746 -389.15811 -389.15811 3.1476784e-09 3.8372859e-09 6.0154227e-09 -4.096733e-10 -389.15811 0 Loop time of 0.709704 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15615528 -389.158107322 -389.158107322 Force two-norm initial, final = 0.374387 8.65466e-12 Force max component initial, final = 0.304364 7.2506e-12 Final line search alpha, max atom move = 1 7.2506e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59664 | 0.59664 | 0.59664 | 0.0 | 84.07 Neigh | 0.017394 | 0.017394 | 0.017394 | 0.0 | 2.45 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 3.36 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.12 Other | | 0.0708 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 43 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 : 1400746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400746 -389.21056 -389.21056 -101.94632 -68.568958 49.887803 -287.1578 -389.21056 0 1400800 -389.2124 -389.2124 -11.410165 -4.3742872 -13.359868 -16.49634 -389.2124 0 1400900 -389.21246 -389.21246 -0.090637933 -0.080804546 -0.049473685 -0.14163557 -389.21246 0 1401000 -389.21246 -389.21246 0.13063151 0.12295939 0.14068319 0.12825195 -389.21246 0 1401100 -389.21246 -389.21246 1.0483871e-06 -8.4045698e-05 2.0566616e-05 6.6624244e-05 -389.21246 0 1401200 -389.21246 -389.21246 -3.9816823e-06 1.7100463e-06 -8.3778208e-06 -5.2772725e-06 -389.21246 0 1401300 -389.21246 -389.21246 -1.0225974e-08 -8.1075139e-09 -1.1210899e-08 -1.135951e-08 -389.21246 0 1401302 -389.21246 -389.21246 -6.2590091e-10 -1.7605784e-09 -3.691669e-10 2.5204253e-10 -389.21246 0 Loop time of 0.44815 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210560845 -389.212461659 -389.212461659 Force two-norm initial, final = 0.384399 2.70095e-12 Force max component initial, final = 0.346211 2.12231e-12 Final line search alpha, max atom move = 1 2.12231e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36207 | 0.36207 | 0.36207 | 0.0 | 80.79 Neigh | 0.026628 | 0.026628 | 0.026628 | 0.0 | 5.94 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 3.49 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.12 Other | | 0.04316 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1401302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401302 -389.26212 -389.26212 -102.08785 -15.026488 25.616892 -316.85395 -389.26212 0 1401400 -389.26384 -389.26384 -0.33190822 0.040707567 -1.0756311 0.039198887 -389.26384 0 1401500 -389.26385 -389.26385 0.0031059472 -0.24885257 0.37676776 -0.11859735 -389.26385 0 1401600 -389.26385 -389.26385 6.6083972e-05 -0.0017089746 0.0012574954 0.00064973118 -389.26385 0 1401700 -389.26385 -389.26385 8.8849512e-07 -0.00018621533 5.1451073e-05 0.00013742974 -389.26385 0 1401754 -389.26385 -389.26385 8.2870055e-07 5.2068217e-07 6.9972867e-07 1.2656908e-06 -389.26385 0 Loop time of 0.394721 on 1 procs for 452 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 = -389.262116674 -389.263853399 -389.263853399 Force two-norm initial, final = 0.400925 1.85816e-09 Force max component initial, final = 0.381942 1.52605e-09 Final line search alpha, max atom move = 1 1.52605e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30024 | 0.30024 | 0.30024 | 0.0 | 76.06 Neigh | 0.044273 | 0.044273 | 0.044273 | 0.0 | 11.22 Comm | 0.013811 | 0.013811 | 0.013811 | 0.0 | 3.50 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.11 Other | | 0.03589 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1401754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401754 -389.30591 -389.30591 -70.239433 72.147741 19.5731 -302.43914 -389.30591 0 1401800 -389.30705 -389.30705 24.109051 18.059878 14.687712 39.579564 -389.30705 0 1401900 -389.30711 -389.30711 -1.2593907 -1.413195 -0.90535094 -1.4596261 -389.30711 0 1402000 -389.30711 -389.30711 -0.11180164 -1.1722276 -0.32865984 1.1654825 -389.30711 0 1402100 -389.30711 -389.30711 -0.77379179 -0.65188796 -1.0004222 -0.66906517 -389.30711 0 1402200 -389.30711 -389.30711 -0.0031557528 -0.0017270481 -0.0065443975 -0.001195813 -389.30711 0 1402300 -389.30711 -389.30711 0.0004605248 0.00047864447 0.00046217163 0.00044075829 -389.30711 0 1402400 -389.30711 -389.30711 -4.8453462e-07 -4.3145985e-07 -6.1099363e-07 -4.1115039e-07 -389.30711 0 1402500 -389.30711 -389.30711 -2.6849847e-09 -5.9563871e-10 -1.5437517e-09 -5.9155636e-09 -389.30711 0 1402580 -389.30711 -389.30711 2.1119794e-10 -7.9759242e-10 -3.8661524e-10 1.8178015e-09 -389.30711 0 Loop time of 0.641841 on 1 procs for 826 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 = -389.305910608 -389.307108131 -389.307108131 Force two-norm initial, final = 0.385304 3.07293e-12 Force max component initial, final = 0.364496 2.19148e-12 Final line search alpha, max atom move = 1 2.19148e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53353 | 0.53353 | 0.53353 | 0.0 | 83.12 Neigh | 0.024564 | 0.024564 | 0.024564 | 0.0 | 3.83 Comm | 0.021299 | 0.021299 | 0.021299 | 0.0 | 3.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.11 Other | | 0.06158 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1402580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402580 -389.33535 -389.33535 -23.787373 129.84763 29.417282 -230.62703 -389.33535 0 1402600 -389.3357 -389.3357 5.7119636 11.158867 16.906629 -10.929605 -389.3357 0 1402700 -389.33581 -389.33581 4.8194043 3.4592679 -3.2866824 14.285627 -389.33581 0 1402800 -389.33582 -389.33582 0.13793646 0.96292849 0.36987446 -0.91899356 -389.33582 0 1402900 -389.33582 -389.33582 -0.66761829 -0.79321336 -0.98619149 -0.22345001 -389.33582 0 1403000 -389.33582 -389.33582 0.0060406588 0.036177372 -0.041927181 0.023871785 -389.33582 0 1403100 -389.33582 -389.33582 0.00098012015 0.00039154807 0.0014773191 0.0010714933 -389.33582 0 1403200 -389.33582 -389.33582 2.8181753e-05 2.4035166e-05 3.3403094e-05 2.7106998e-05 -389.33582 0 1403300 -389.33582 -389.33582 2.5949994e-09 -2.1760323e-06 2.5063642e-07 1.9331809e-06 -389.33582 0 1403400 -389.33582 -389.33582 -1.020777e-10 1.0311459e-09 7.7549086e-10 -2.1128699e-09 -389.33582 0 1403411 -389.33582 -389.33582 -2.8988175e-09 -1.6075941e-08 6.162053e-09 1.2174354e-09 -389.33582 0 Loop time of 0.666851 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 = -389.335345268 -389.335818158 -389.335818158 Force two-norm initial, final = 0.323601 2.18933e-11 Force max component initial, final = 0.277911 1.93659e-11 Final line search alpha, max atom move = 1 1.93659e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53545 | 0.53545 | 0.53545 | 0.0 | 80.29 Neigh | 0.046266 | 0.046266 | 0.046266 | 0.0 | 6.94 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 3.35 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.11 Other | | 0.06188 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1403411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403411 -389.34575 -389.34575 -27.253447 95.6528 10.669137 -188.08228 -389.34575 0 1403500 -389.34595 -389.34595 13.014018 10.965897 15.102728 12.97343 -389.34595 0 1403600 -389.34596 -389.34596 -0.96230385 0.35804653 -1.2605043 -1.9844538 -389.34596 0 1403700 -389.34596 -389.34596 -0.0021749726 -0.033801258 -0.27721998 0.30449632 -389.34596 0 1403800 -389.34596 -389.34596 0.0051076171 0.0065742781 0.0077925857 0.00095598734 -389.34596 0 1403900 -389.34596 -389.34596 0.011228084 0.012233582 0.0087573203 0.012693349 -389.34596 0 1403924 -389.34596 -389.34596 0.0095368178 0.008426652 0.0098580921 0.010325709 -389.34596 0 Loop time of 0.398339 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 = -389.345749958 -389.345958833 -389.345958833 Force two-norm initial, final = 0.255439 2.00218e-05 Force max component initial, final = 0.226631 1.2445e-05 Final line search alpha, max atom move = 1 1.2445e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33428 | 0.33428 | 0.33428 | 0.0 | 83.92 Neigh | 0.012011 | 0.012011 | 0.012011 | 0.0 | 3.02 Comm | 0.012703 | 0.012703 | 0.012703 | 0.0 | 3.19 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.13 Other | | 0.03875 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1403924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403924 -389.33598 -389.33598 -39.635 35.455229 -19.336482 -135.02375 -389.33598 0 1404000 -389.33612 -389.33612 0.01801144 -0.98490114 0.49755554 0.54137992 -389.33612 0 1404100 -389.33612 -389.33612 -0.53665521 -0.52476562 -0.57960058 -0.50559944 -389.33612 0 1404200 -389.33612 -389.33612 0.3270399 0.25260376 0.2925475 0.43596845 -389.33612 0 1404300 -389.33612 -389.33612 -0.0073804464 0.039919364 -0.016797324 -0.045263379 -389.33612 0 1404400 -389.33612 -389.33612 -0.00012514077 6.2619343e-05 -0.0016361028 0.0011980611 -389.33612 0 1404500 -389.33612 -389.33612 -1.9966563e-07 -1.3950681e-07 3.296757e-06 -3.7562471e-06 -389.33612 0 1404600 -389.33612 -389.33612 -1.3602067e-08 -4.3904697e-09 -1.9345008e-08 -1.7070722e-08 -389.33612 0 1404700 -389.33612 -389.33612 2.8730697e-08 1.2001678e-08 3.74523e-08 3.6738113e-08 -389.33612 0 1404705 -389.33612 -389.33612 -2.6324538e-09 -2.2455796e-09 -4.6680038e-09 -9.83778e-10 -389.33612 0 Loop time of 0.60985 on 1 procs for 781 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 = -389.335981482 -389.336120834 -389.336120834 Force two-norm initial, final = 0.173619 1.28863e-11 Force max component initial, final = 0.16269 5.62408e-12 Final line search alpha, max atom move = 1 5.62408e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51591 | 0.51591 | 0.51591 | 0.0 | 84.60 Neigh | 0.012376 | 0.012376 | 0.012376 | 0.0 | 2.03 Comm | 0.019581 | 0.019581 | 0.019581 | 0.0 | 3.21 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.12 Other | | 0.06109 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1404705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404705 -389.3047 -389.3047 -17.592841 -13.291984 -40.556632 1.0700929 -389.3047 0 1404800 -389.30515 -389.30515 -0.032199784 -0.016784582 -0.032245021 -0.047569749 -389.30515 0 1404900 -389.30515 -389.30515 -0.00014449477 -0.00012956148 -0.00011451255 -0.00018941027 -389.30515 0 1404927 -389.30515 -389.30515 9.6308429e-07 5.0716041e-06 -1.0937613e-05 8.7552617e-06 -389.30515 0 Loop time of 0.165097 on 1 procs for 222 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 = -389.304699725 -389.305151509 -389.305151509 Force two-norm initial, final = 0.101198 6.82467e-08 Force max component initial, final = 0.0488642 1.62481e-08 Final line search alpha, max atom move = 1 1.62481e-08 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14095 | 0.14095 | 0.14095 | 0.0 | 85.37 Neigh | 0.0025496 | 0.0025496 | 0.0025496 | 0.0 | 1.54 Comm | 0.0051179 | 0.0051179 | 0.0051179 | 0.0 | 3.10 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.14 Other | | 0.01621 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1404927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404927 -389.25238 -389.25238 -5.4419808 -71.569928 -58.029251 113.27324 -389.25238 0 1405000 -389.25345 -389.25345 -1.0059071 0.046614532 -1.4202093 -1.6441265 -389.25345 0 1405100 -389.25345 -389.25345 -1.2355681 -1.3097239 -1.5990515 -0.79792897 -389.25345 0 1405200 -389.25345 -389.25345 -0.23060043 -0.26065289 -0.37502407 -0.056124317 -389.25345 0 1405300 -389.25345 -389.25345 0.0014755254 -0.026399352 0.027583417 0.003242512 -389.25345 0 1405347 -389.25345 -389.25345 -0.0099154801 -0.0081025775 -0.01216632 -0.009477543 -389.25345 0 Loop time of 0.327353 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252379368 -389.25344738 -389.25344738 Force two-norm initial, final = 0.219197 2.47344e-05 Force max component initial, final = 0.136473 1.46584e-05 Final line search alpha, max atom move = 1 1.46584e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27703 | 0.27703 | 0.27703 | 0.0 | 84.63 Neigh | 0.0067184 | 0.0067184 | 0.0067184 | 0.0 | 2.05 Comm | 0.010416 | 0.010416 | 0.010416 | 0.0 | 3.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.11 Other | | 0.03274 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1405347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405347 -389.18184 -389.18184 3.8479487 -119.8541 -72.400077 203.79802 -389.18184 0 1405400 -389.18364 -389.18364 2.9062362 -2.4144813 3.6109493 7.5222406 -389.18364 0 1405500 -389.18365 -389.18365 0.055599649 1.735816 1.2665497 -2.8355668 -389.18365 0 1405600 -389.18365 -389.18365 -0.17109476 -0.099843286 -0.30890526 -0.10453575 -389.18365 0 1405700 -389.18365 -389.18365 -2.7647972e-05 0.0015268481 3.4291492e-05 -0.0016440835 -389.18365 0 1405800 -389.18365 -389.18365 1.0342446e-08 -8.2597268e-08 -3.1033648e-07 4.2396108e-07 -389.18365 0 1405900 -389.18365 -389.18365 -6.6932173e-09 -6.6497673e-09 -3.8255461e-09 -9.6043386e-09 -389.18365 0 1405958 -389.18365 -389.18365 8.1428966e-09 1.0628446e-08 9.2429531e-09 4.5572907e-09 -389.18365 0 Loop time of 0.49356 on 1 procs for 611 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 = -389.181838866 -389.183650733 -389.183650733 Force two-norm initial, final = 0.341713 2.13185e-11 Force max component initial, final = 0.245537 1.28078e-11 Final line search alpha, max atom move = 1 1.28078e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41302 | 0.41302 | 0.41302 | 0.0 | 83.68 Neigh | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.92 Comm | 0.015923 | 0.015923 | 0.015923 | 0.0 | 3.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.12 Other | | 0.04948 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1405958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405958 -389.09826 -389.09826 12.736021 -154.66608 -78.985676 271.85982 -389.09826 0 1406000 -389.1008 -389.1008 6.0681777 4.8354518 2.9527415 10.41634 -389.1008 0 1406100 -389.10083 -389.10083 -2.0560653 -1.8560061 -1.9697497 -2.3424403 -389.10083 0 1406200 -389.10083 -389.10083 -0.63274405 -1.129652 0.06194405 -0.8305242 -389.10083 0 1406300 -389.10083 -389.10083 -0.059509883 -0.44214686 0.091842382 0.17177483 -389.10083 0 1406400 -389.10083 -389.10083 7.7100928e-05 0.0080017781 0.0052725563 -0.013043032 -389.10083 0 1406500 -389.10083 -389.10083 -3.1520184e-06 -1.5779273e-05 -1.3578643e-05 1.9901861e-05 -389.10083 0 1406600 -389.10083 -389.10083 -4.4646097e-06 -4.3109404e-06 -4.8159285e-06 -4.2669602e-06 -389.10083 0 1406700 -389.10083 -389.10083 -1.4738632e-08 1.2816079e-07 -1.5898096e-07 -1.3395729e-08 -389.10083 0 1406791 -389.10083 -389.10083 3.3959584e-09 7.0494731e-09 4.5977498e-09 -1.4593476e-09 -389.10083 0 Loop time of 0.648384 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098261364 -389.100827015 -389.100827015 Force two-norm initial, final = 0.435429 3.01904e-11 Force max component initial, final = 0.327539 8.49559e-12 Final line search alpha, max atom move = 1 8.49559e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54699 | 0.54699 | 0.54699 | 0.0 | 84.36 Neigh | 0.015864 | 0.015864 | 0.015864 | 0.0 | 2.45 Comm | 0.020722 | 0.020722 | 0.020722 | 0.0 | 3.20 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.12 Other | | 0.06385 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1406791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406791 -389.00913 -389.00913 72.776992 -104.30866 -54.321924 376.96156 -389.00913 0 1406800 -389.01246 -389.01246 16.893065 63.155101 24.256765 -36.73267 -389.01246 0 1406900 -389.01288 -389.01288 -0.9402168 -1.7410068 -1.4777444 0.39810083 -389.01288 0 1407000 -389.01288 -389.01288 -0.64679172 -0.86736698 0.032487398 -1.1054956 -389.01288 0 1407100 -389.01288 -389.01288 -0.22556372 -0.46653131 -0.17552609 -0.034633776 -389.01288 0 1407200 -389.01288 -389.01288 0.0050894308 0.020564929 -0.0434212 0.038124563 -389.01288 0 1407300 -389.01288 -389.01288 0.0004380655 -0.00024027814 0.00067109229 0.00088338234 -389.01288 0 1407400 -389.01288 -389.01288 2.4768119e-05 1.1966306e-05 2.9148919e-05 3.3189132e-05 -389.01288 0 1407500 -389.01288 -389.01288 1.3604867e-07 -1.1444336e-07 4.2090914e-07 1.0168025e-07 -389.01288 0 1407560 -389.01288 -389.01288 -8.7936813e-09 -1.2905558e-08 -9.5110053e-09 -3.9644803e-09 -389.01288 0 Loop time of 0.596641 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009132067 -389.012882384 -389.012882384 Force two-norm initial, final = 0.526623 2.8769e-11 Force max component initial, final = 0.454181 1.55547e-11 Final line search alpha, max atom move = 1 1.55547e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50114 | 0.50114 | 0.50114 | 0.0 | 83.99 Neigh | 0.016607 | 0.016607 | 0.016607 | 0.0 | 2.78 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.16 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.12 Other | | 0.05916 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1407560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407560 -388.92607 -388.92607 169.25496 36.869361 -20.330017 491.22553 -388.92607 0 1407600 -388.93073 -388.93073 0.14563298 -1.0783795 -0.59169219 2.1069706 -388.93073 0 1407700 -388.93087 -388.93087 0.016213045 -2.4922399 1.9136855 0.6271935 -388.93087 0 1407800 -388.93087 -388.93087 -1.8518515 -1.9604806 -1.3590957 -2.2359783 -388.93087 0 1407900 -388.93087 -388.93087 0.37439873 0.58901509 0.52493952 0.0092415779 -388.93087 0 1408000 -388.93087 -388.93087 0.013399068 -0.041172121 0.050008289 0.031361037 -388.93087 0 1408100 -388.93087 -388.93087 0.073569955 0.10312797 0.052476645 0.065105244 -388.93087 0 1408200 -388.93087 -388.93087 0.00044352861 -0.00079044802 0.00063309022 0.0014879436 -388.93087 0 1408300 -388.93087 -388.93087 2.9002337e-05 3.1786854e-05 -4.6258655e-06 5.9846021e-05 -388.93087 0 1408400 -388.93087 -388.93087 5.4726583e-07 6.0472133e-07 5.7634771e-07 4.6072845e-07 -388.93087 0 1408500 -388.93087 -388.93087 -1.5287649e-09 3.9448365e-09 -2.4519563e-09 -6.0791749e-09 -388.93087 0 1408600 -388.93087 -388.93087 9.6333569e-09 6.8395755e-09 1.1564974e-08 1.0495522e-08 -388.93087 0 1408629 -388.93087 -388.93087 -4.4111003e-10 -5.4895489e-10 -1.7830446e-10 -5.9607074e-10 -388.93087 0 Loop time of 0.87085 on 1 procs for 1069 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 = -388.926074223 -388.930870934 -388.930870934 Force two-norm initial, final = 0.640395 2.00197e-12 Force max component initial, final = 0.591947 7.18178e-13 Final line search alpha, max atom move = 1 7.18178e-13 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71952 | 0.71952 | 0.71952 | 0.0 | 82.62 Neigh | 0.035539 | 0.035539 | 0.035539 | 0.0 | 4.08 Comm | 0.028309 | 0.028309 | 0.028309 | 0.0 | 3.25 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.12 Other | | 0.08619 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1408629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408629 -388.85651 -388.85651 226.99762 190.11153 -28.232488 519.11382 -388.85651 0 1408700 -388.86112 -388.86112 3.4938816 -2.9632296 9.596273 3.8486015 -388.86112 0 1408800 -388.86116 -388.86116 -1.378038 -0.77073469 -1.6889766 -1.6744028 -388.86116 0 1408900 -388.86116 -388.86116 0.24316895 0.12683501 0.22946568 0.37320616 -388.86116 0 1409000 -388.86116 -388.86116 -0.00081348199 -0.00074114943 -0.0034234814 0.0017241849 -388.86116 0 1409100 -388.86116 -388.86116 -0.00029594112 -0.00029483954 -0.00034065735 -0.00025232648 -388.86116 0 1409200 -388.86116 -388.86116 -4.4259486e-07 -3.1575845e-07 -5.2637083e-07 -4.856553e-07 -388.86116 0 1409202 -388.86116 -388.86116 -4.4492363e-08 -1.5774049e-07 -1.3486074e-07 1.5912414e-07 -388.86116 0 Loop time of 0.459063 on 1 procs for 573 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 = -388.856511055 -388.861164345 -388.861164345 Force two-norm initial, final = 0.701523 3.1824e-10 Force max component initial, final = 0.625774 1.91802e-10 Final line search alpha, max atom move = 1 1.91802e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3661 | 0.3661 | 0.3661 | 0.0 | 79.75 Neigh | 0.034725 | 0.034725 | 0.034725 | 0.0 | 7.56 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 3.39 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.11 Other | | 0.04208 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 83 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 : 1409202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409202 -388.8016 -388.8016 225.11409 261.13265 -54.205811 468.41543 -388.8016 0 1409300 -388.80529 -388.80529 -0.33042728 -0.15137933 1.754463 -2.5943655 -388.80529 0 1409400 -388.80533 -388.80533 -3.3741367 -3.1010821 -3.168741 -3.8525869 -388.80533 0 1409500 -388.80534 -388.80534 2.5656765 2.9924684 2.8126585 1.8919026 -388.80534 0 1409600 -388.80534 -388.80534 -0.042535171 -0.519964 0.1146935 0.27766499 -388.80534 0 1409700 -388.80534 -388.80534 -0.0063824423 -0.0030945969 -0.01050348 -0.0055492505 -388.80534 0 1409800 -388.80534 -388.80534 -0.00037689265 -0.0004757403 -0.00023795277 -0.00041698487 -388.80534 0 1409900 -388.80534 -388.80534 -7.781052e-05 -7.6093987e-05 -7.2059787e-05 -8.5277786e-05 -388.80534 0 1410000 -388.80534 -388.80534 -1.1283979e-08 -5.5652703e-08 -1.5841824e-07 1.8021901e-07 -388.80534 0 1410093 -388.80534 -388.80534 -3.0452609e-09 -2.6619248e-09 -4.052234e-09 -2.421624e-09 -388.80534 0 Loop time of 0.739258 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.801598671 -388.805342801 -388.805342801 Force two-norm initial, final = 0.673954 9.02721e-12 Force max component initial, final = 0.564933 4.89125e-12 Final line search alpha, max atom move = 1 4.89125e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60088 | 0.60088 | 0.60088 | 0.0 | 81.28 Neigh | 0.041288 | 0.041288 | 0.041288 | 0.0 | 5.59 Comm | 0.02449 | 0.02449 | 0.02449 | 0.0 | 3.31 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.12 Other | | 0.07153 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1410093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410093 -388.75881 -388.75881 145.51246 177.44524 -83.954367 343.0465 -388.75881 0 1410100 -388.75994 -388.75994 36.312982 31.124431 30.297477 47.517038 -388.75994 0 1410200 -388.76093 -388.76093 -16.821887 -14.006147 -18.632446 -17.827068 -388.76093 0 1410300 -388.76094 -388.76094 -2.9940539 -3.2566209 -5.0108495 -0.7146912 -388.76094 0 1410400 -388.76094 -388.76094 1.4754124 1.7775595 1.5264638 1.1222138 -388.76094 0 1410500 -388.76094 -388.76094 -0.0025398684 0.0038883148 0.00082436324 -0.012332283 -388.76094 0 1410600 -388.76094 -388.76094 0.0047856348 -0.0053867012 0.0020352534 0.017708352 -388.76094 0 1410700 -388.76094 -388.76094 0.00023562795 0.00022851846 -0.0017399449 0.0022183102 -388.76094 0 1410800 -388.76094 -388.76094 -1.1656906e-06 -1.220831e-06 -1.1709023e-06 -1.1053385e-06 -388.76094 0 1410900 -388.76094 -388.76094 -2.0401715e-08 5.1136389e-09 -1.8975633e-08 -4.7343151e-08 -388.76094 0 1410941 -388.76094 -388.76094 -6.465648e-09 -1.0301386e-08 -1.4919698e-08 5.8241396e-09 -388.76094 0 Loop time of 0.666498 on 1 procs for 848 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 = -388.758813841 -388.760942478 -388.760942478 Force two-norm initial, final = 0.492261 2.83861e-11 Force max component initial, final = 0.413943 1.80158e-11 Final line search alpha, max atom move = 1 1.80158e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54463 | 0.54463 | 0.54463 | 0.0 | 81.71 Neigh | 0.03532 | 0.03532 | 0.03532 | 0.0 | 5.30 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 3.27 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.12 Other | | 0.06377 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 77 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 : 1410941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410941 -388.72606 -388.72606 67.791513 49.033336 -95.015006 249.35621 -388.72606 0 1411000 -388.72712 -388.72712 -6.4672909 -3.1390476 -6.2838009 -9.9790241 -388.72712 0 1411100 -388.72717 -388.72717 2.3387746 1.1585648 2.3012893 3.5564696 -388.72717 0 1411200 -388.72717 -388.72717 -0.35889616 -1.9923045 2.8898519 -1.9742359 -388.72717 0 1411300 -388.72718 -388.72718 0.8968957 0.90833311 1.0453067 0.73704732 -388.72718 0 1411400 -388.72718 -388.72718 0.0047581381 0.01794608 -0.0055047996 0.0018331338 -388.72718 0 1411411 -388.72718 -388.72718 -0.038296503 -0.041456439 -0.032190015 -0.041243054 -388.72718 0 Loop time of 0.373401 on 1 procs for 470 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 = -388.726055519 -388.727176699 -388.727176699 Force two-norm initial, final = 0.336444 9.02876e-05 Force max component initial, final = 0.301011 5.00556e-05 Final line search alpha, max atom move = 1 5.00556e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30291 | 0.30291 | 0.30291 | 0.0 | 81.12 Neigh | 0.022689 | 0.022689 | 0.022689 | 0.0 | 6.08 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 3.31 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.11 Other | | 0.03493 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15431 Ave neighs/atom = 133.026 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 : 1411411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411411 -388.70693 -388.70693 43.922204 0.98582823 -64.869045 195.64983 -388.70693 0 1411500 -388.70758 -388.70758 4.2498436 3.4725108 3.2539729 6.0230471 -388.70758 0 1411600 -388.70759 -388.70759 -0.33861186 -0.73045476 -1.1077103 0.82232948 -388.70759 0 1411700 -388.70759 -388.70759 -0.36460398 -0.46550832 -0.38241242 -0.2458912 -388.70759 0 1411800 -388.70759 -388.70759 -0.00045349042 0.001461914 0.0016227382 -0.0044451234 -388.70759 0 1411900 -388.70759 -388.70759 0.0022448531 0.0022799083 0.0023895158 0.0020651352 -388.70759 0 1412000 -388.70759 -388.70759 -2.2927987e-05 -1.7965007e-05 -8.4499188e-06 -4.2369035e-05 -388.70759 0 1412100 -388.70759 -388.70759 2.7996983e-05 3.8648728e-05 1.9520223e-05 2.5821997e-05 -388.70759 0 1412154 -388.70759 -388.70759 -1.4952022e-08 1.4301611e-07 1.977999e-07 -3.8567207e-07 -388.70759 0 Loop time of 0.615761 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 = -388.706927945 -388.707586408 -388.707586408 Force two-norm initial, final = 0.253857 5.79461e-10 Force max component initial, final = 0.236247 4.65625e-10 Final line search alpha, max atom move = 1 4.65625e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51363 | 0.51363 | 0.51363 | 0.0 | 83.41 Neigh | 0.019565 | 0.019565 | 0.019565 | 0.0 | 3.18 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.22 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.12 Other | | 0.06187 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 1412154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412154 -388.7064 -388.7064 53.95924 43.785549 -15.219135 133.31131 -388.7064 0 1412200 -388.70657 -388.70657 5.1604079 -0.010393964 12.571387 2.9202309 -388.70657 0 1412300 -388.7066 -388.7066 -0.046391805 0.020613121 0.12947393 -0.28926246 -388.7066 0 1412400 -388.70661 -388.70661 -0.23669586 -0.24033258 -0.30553445 -0.16422055 -388.70661 0 1412500 -388.70661 -388.70661 -0.45170579 -0.38205204 -0.70544704 -0.26761829 -388.70661 0 1412600 -388.70661 -388.70661 -0.025376954 -0.024006915 -0.027680944 -0.024443003 -388.70661 0 1412685 -388.70661 -388.70661 -0.00065774813 -0.00039059502 -0.00080669098 -0.00077595838 -388.70661 0 Loop time of 0.395705 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.706396449 -388.706605659 -388.706605659 Force two-norm initial, final = 0.171841 1.43405e-06 Force max component initial, final = 0.161012 9.74569e-07 Final line search alpha, max atom move = 1 9.74569e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32549 | 0.32549 | 0.32549 | 0.0 | 82.26 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 4.47 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 3.49 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03816 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412685 -388.72363 -388.72363 37.118302 55.282247 27.874504 28.198153 -388.72363 0 1412700 -388.72368 -388.72368 0.21803407 -1.0549091 0.85950774 0.84950355 -388.72368 0 1412800 -388.72368 -388.72368 -0.0011191165 -0.0066429277 -0.03388081 0.037166388 -388.72368 0 1412900 -388.72368 -388.72368 0.0018320012 0.0014820032 -0.0035639017 0.007577902 -388.72368 0 1413000 -388.72368 -388.72368 0.00018359041 -0.00018938127 -0.0012026576 0.0019428101 -388.72368 0 1413100 -388.72368 -388.72368 -1.4152294e-05 -1.431522e-05 -1.4267988e-05 -1.3873675e-05 -388.72368 0 1413143 -388.72368 -388.72368 4.9058813e-08 5.8160797e-08 5.408401e-08 3.4931634e-08 -388.72368 0 Loop time of 0.36824 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.723627993 -388.723678426 -388.723678426 Force two-norm initial, final = 0.086357 1.19943e-10 Force max component initial, final = 0.0667805 7.0257e-11 Final line search alpha, max atom move = 1 7.0257e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31421 | 0.31421 | 0.31421 | 0.0 | 85.33 Neigh | 0.0025189 | 0.0025189 | 0.0025189 | 0.0 | 0.68 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 3.33 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03865 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1413143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413143 -388.75368 -388.75368 19.98579 23.315329 64.94673 -28.30469 -388.75368 0 1413200 -388.75392 -388.75392 -1.5025404 -1.2528945 -1.6590731 -1.5956538 -388.75392 0 1413300 -388.75392 -388.75392 -0.026389569 -0.46201212 0.29380795 0.089035469 -388.75392 0 1413400 -388.75392 -388.75392 0.012113268 0.084268536 -0.073602541 0.025673811 -388.75392 0 1413500 -388.75392 -388.75392 0.017024246 -0.0071837474 0.108 -0.049743511 -388.75392 0 1413600 -388.75392 -388.75392 -0.00022331167 6.5861964e-05 -0.00028458221 -0.00045121477 -388.75392 0 1413700 -388.75392 -388.75392 6.141006e-06 0.0001772041 5.0490375e-05 -0.00020927146 -388.75392 0 1413800 -388.75392 -388.75392 1.0936149e-05 9.9196709e-06 1.2100331e-05 1.0788446e-05 -388.75392 0 1413900 -388.75392 -388.75392 -4.9514214e-10 -7.8904325e-08 -3.4548651e-08 1.1196755e-07 -388.75392 0 1413996 -388.75392 -388.75392 5.6187478e-09 8.9272292e-09 8.7302815e-09 -8.0126741e-10 -388.75392 0 Loop time of 0.651842 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.753679125 -388.753922167 -388.753922167 Force two-norm initial, final = 0.104332 2.04445e-11 Force max component initial, final = 0.078457 1.0784e-11 Final line search alpha, max atom move = 1 1.0784e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55474 | 0.55474 | 0.55474 | 0.0 | 85.10 Neigh | 0.0079157 | 0.0079157 | 0.0079157 | 0.0 | 1.21 Comm | 0.021875 | 0.021875 | 0.021875 | 0.0 | 3.36 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.13 Other | | 0.06632 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1413996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413996 -388.7903 -388.7903 -53.438049 -104.52011 77.089629 -132.88367 -388.7903 0 1414000 -388.79063 -388.79063 -184.02209 -38.67658 -427.80957 -85.580127 -388.79063 0 1414100 -388.79105 -388.79105 6.3460193 11.546114 2.1889789 5.3029653 -388.79105 0 1414200 -388.79106 -388.79106 -0.92990491 -0.77899545 0.082975568 -2.0936949 -388.79106 0 1414300 -388.79106 -388.79106 -0.27825259 -0.38244942 0.18265713 -0.63496548 -388.79106 0 1414400 -388.79106 -388.79106 -0.049385369 -0.11670306 0.032837562 -0.064290612 -388.79106 0 1414500 -388.79106 -388.79106 0.00048028063 -0.00047870328 0.00028792658 0.0016316186 -388.79106 0 1414600 -388.79106 -388.79106 3.7641012e-07 -2.8814367e-06 5.2911239e-06 -1.2804568e-06 -388.79106 0 1414700 -388.79106 -388.79106 8.0682825e-08 9.2768046e-07 -1.1173863e-06 4.3175435e-07 -388.79106 0 1414800 -388.79106 -388.79106 6.2562685e-09 -1.7302825e-08 -3.4758333e-08 7.0829964e-08 -388.79106 0 1414849 -388.79106 -388.79106 -1.499331e-08 -1.3476454e-08 -1.7777398e-08 -1.3726079e-08 -388.79106 0 Loop time of 0.662717 on 1 procs for 853 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 = -388.790299999 -388.791057629 -388.791057629 Force two-norm initial, final = 0.239478 3.18567e-11 Force max component initial, final = 0.160521 2.14678e-11 Final line search alpha, max atom move = 1 2.14678e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54895 | 0.54895 | 0.54895 | 0.0 | 82.83 Neigh | 0.025243 | 0.025243 | 0.025243 | 0.0 | 3.81 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 3.44 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.12 Other | | 0.06476 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 1414849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414849 -388.83161 -388.83161 -154.40327 -220.32456 57.320133 -300.20539 -388.83161 0 1414900 -388.83359 -388.83359 0.47200371 -35.274714 23.253715 13.437009 -388.83359 0 1415000 -388.83366 -388.83366 -0.26120142 3.5269693 -2.3054091 -2.0051645 -388.83366 0 1415100 -388.83367 -388.83367 0.62011924 0.51931565 0.49980818 0.84123388 -388.83367 0 1415200 -388.83367 -388.83367 -0.0098813882 -0.023746692 -0.0041941905 -0.0017032819 -388.83367 0 1415300 -388.83367 -388.83367 -3.223621e-06 -3.1233922e-05 7.3684959e-06 1.4194563e-05 -388.83367 0 1415306 -388.83367 -388.83367 -1.455036e-05 5.0025837e-06 -4.4352487e-06 -4.4218414e-05 -388.83367 0 Loop time of 0.417245 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831608032 -388.833666937 -388.833666937 Force two-norm initial, final = 0.471296 2.41705e-07 Force max component initial, final = 0.362586 5.84204e-08 Final line search alpha, max atom move = 1 5.84204e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32032 | 0.32032 | 0.32032 | 0.0 | 76.77 Neigh | 0.042029 | 0.042029 | 0.042029 | 0.0 | 10.07 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.61 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03923 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 92 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 : 1415306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415306 -388.88259 -388.88259 -231.67102 -250.84663 26.348127 -470.51455 -388.88259 0 1415400 -388.88658 -388.88658 -4.8690819 8.4024442 -20.412232 -2.597458 -388.88658 0 1415500 -388.88661 -388.88661 0.12968075 0.72475051 0.15820225 -0.49391051 -388.88661 0 1415600 -388.88661 -388.88661 -0.0022507536 0.074583913 -0.042356765 -0.038979408 -388.88661 0 1415675 -388.88661 -388.88661 0.0010228941 0.001031377 0.0010272563 0.0010100492 -388.88661 0 Loop time of 0.316637 on 1 procs for 369 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.882585117 -388.886606699 -388.886606699 Force two-norm initial, final = 0.664621 2.3616e-06 Force max component initial, final = 0.568084 1.2449e-06 Final line search alpha, max atom move = 1 1.2449e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24636 | 0.24636 | 0.24636 | 0.0 | 77.81 Neigh | 0.028812 | 0.028812 | 0.028812 | 0.0 | 9.10 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 3.62 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.12 Other | | 0.02958 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 68 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 : 1415675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415675 -388.94922 -388.94922 -250.96266 -182.14377 4.1603808 -574.90459 -388.94922 0 1415700 -388.95397 -388.95397 10.463178 -52.537526 -25.20998 109.13704 -388.95397 0 1415800 -388.95462 -388.95462 6.6387014 5.7429059 0.48397185 13.689226 -388.95462 0 1415900 -388.95463 -388.95463 -0.16154349 -0.47836097 1.8005487 -1.8068182 -388.95463 0 1416000 -388.95463 -388.95463 1.1696497 1.1722235 2.1147584 0.22196729 -388.95463 0 1416100 -388.95463 -388.95463 0.0084668196 0.012261554 0.0082927463 0.0048461582 -388.95463 0 1416200 -388.95463 -388.95463 0.00046585626 0.0010176731 0.0078039463 -0.0074240507 -388.95463 0 1416300 -388.95463 -388.95463 -5.2172816e-08 6.79089e-06 2.2524036e-05 -2.9471444e-05 -388.95463 0 1416400 -388.95463 -388.95463 3.5376273e-09 1.0429695e-08 8.4735869e-09 -8.2904001e-09 -388.95463 0 1416500 -388.95463 -388.95463 -2.2947336e-09 -4.6520027e-09 -2.3007507e-09 6.8552694e-11 -388.95463 0 1416600 -388.95463 -388.95463 1.3713103e-08 2.1824134e-08 1.3955175e-08 5.3599987e-09 -388.95463 0 1416656 -388.95463 -388.95463 2.1611676e-09 -5.9638147e-10 5.1789664e-09 1.9009179e-09 -388.95463 0 Loop time of 0.79103 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 = -388.949222022 -388.954629035 -388.954629035 Force two-norm initial, final = 0.753105 8.84031e-12 Force max component initial, final = 0.69376 6.24475e-12 Final line search alpha, max atom move = 1 6.24475e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62549 | 0.62549 | 0.62549 | 0.0 | 79.07 Neigh | 0.061918 | 0.061918 | 0.061918 | 0.0 | 7.83 Comm | 0.027903 | 0.027903 | 0.027903 | 0.0 | 3.53 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.12 Other | | 0.0746 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 153 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 : 1416656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416656 -389.03089 -389.03089 -233.64064 -84.539379 -0.26001652 -616.12253 -389.03089 0 1416700 -389.03675 -389.03675 69.904113 75.350582 115.74459 18.617167 -389.03675 0 1416800 -389.03695 -389.03695 -6.8649564 -3.7394476 -2.8484624 -14.006959 -389.03695 0 1416900 -389.03696 -389.03696 1.619686 3.076295 3.8084898 -2.0257266 -389.03696 0 1417000 -389.03697 -389.03697 1.3297776 1.0263246 0.68505955 2.2779486 -389.03697 0 1417100 -389.03697 -389.03697 0.038620782 0.090367772 -0.027011211 0.052505784 -389.03697 0 1417103 -389.03697 -389.03697 0.0049758707 -0.015913937 -0.0011741145 0.032015664 -389.03697 0 Loop time of 0.418456 on 1 procs for 447 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 = -389.030890423 -389.036967262 -389.036967262 Force two-norm initial, final = 0.781464 6.49633e-05 Force max component initial, final = 0.743104 3.86237e-05 Final line search alpha, max atom move = 1 3.86237e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28321 | 0.28321 | 0.28321 | 0.0 | 67.68 Neigh | 0.08462 | 0.08462 | 0.08462 | 0.0 | 20.22 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 3.98 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.12 Other | | 0.03338 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 215 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 : 1417103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417103 -389.12189 -389.12189 -173.42461 22.465451 27.714091 -570.45338 -389.12189 0 1417200 -389.1267 -389.1267 3.2971407 21.119234 16.379794 -27.607605 -389.1267 0 1417300 -389.12675 -389.12675 0.062980316 0.49196704 -2.8069093 2.5038832 -389.12675 0 1417400 -389.12676 -389.12676 2.7390115 3.1608087 4.4281249 0.62810098 -389.12676 0 1417500 -389.12676 -389.12676 0.049481169 0.044214629 0.058814423 0.045414456 -389.12676 0 1417600 -389.12676 -389.12676 0.0012354953 0.00038583434 0.002342939 0.00097771269 -389.12676 0 1417700 -389.12676 -389.12676 0.00038878238 0.00048075164 0.00026946326 0.00041613223 -389.12676 0 1417800 -389.12676 -389.12676 4.0005369e-07 -1.3071554e-06 1.6405151e-06 8.6680132e-07 -389.12676 0 1417900 -389.12676 -389.12676 7.0591559e-10 1.6507586e-09 4.1849866e-09 -3.7179985e-09 -389.12676 0 1417946 -389.12676 -389.12676 -1.0271123e-08 -1.333713e-08 -1.0245895e-08 -7.2303449e-09 -389.12676 0 Loop time of 0.678301 on 1 procs for 843 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 = -389.121893008 -389.126757934 -389.126757934 Force two-norm initial, final = 0.721171 2.28957e-11 Force max component initial, final = 0.687715 1.60709e-11 Final line search alpha, max atom move = 1 1.60709e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5273 | 0.5273 | 0.5273 | 0.0 | 77.74 Neigh | 0.060332 | 0.060332 | 0.060332 | 0.0 | 8.89 Comm | 0.024553 | 0.024553 | 0.024553 | 0.0 | 3.62 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Other | | 0.06512 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1417946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417946 -389.20941 -389.20941 -142.52125 63.740446 30.700013 -522.0042 -389.20941 0 1418000 -389.21312 -389.21312 -6.1897111 -6.8299478 -5.3758174 -6.3633681 -389.21312 0 1418100 -389.21317 -389.21317 1.368659 0.45782276 1.8792985 1.7688558 -389.21317 0 1418200 -389.21318 -389.21318 -1.8347616 -2.4585306 -0.60304657 -2.4427076 -389.21318 0 1418300 -389.21318 -389.21318 -0.12754302 -0.12837443 -0.12137212 -0.13288252 -389.21318 0 1418400 -389.21318 -389.21318 2.7069514e-05 8.390143e-05 3.2573361e-05 -3.5266249e-05 -389.21318 0 1418500 -389.21318 -389.21318 -4.6729987e-06 -0.00063780072 0.00013713783 0.0004866439 -389.21318 0 1418600 -389.21318 -389.21318 -8.5309288e-09 -3.8844247e-07 5.0644475e-07 -1.4359506e-07 -389.21318 0 1418681 -389.21318 -389.21318 -6.1821171e-07 -9.7248024e-07 2.0533854e-09 -8.8420827e-07 -389.21318 0 Loop time of 0.588477 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209413502 -389.213175684 -389.213175684 Force two-norm initial, final = 0.662358 1.60337e-09 Force max component initial, final = 0.629134 1.1715e-09 Final line search alpha, max atom move = 1 1.1715e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48418 | 0.48418 | 0.48418 | 0.0 | 82.28 Neigh | 0.02558 | 0.02558 | 0.02558 | 0.0 | 4.35 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 3.28 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.12 Other | | 0.05854 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418681 -389.2858 -389.2858 -152.3697 38.478402 2.865876 -498.45339 -389.2858 0 1418700 -389.28841 -389.28841 -40.438735 18.972713 16.056021 -156.34494 -389.28841 0 1418800 -389.28888 -389.28888 0.60002653 -0.88862162 5.5625921 -2.8738909 -389.28888 0 1418900 -389.28888 -389.28888 0.061469224 0.13630194 0.31647557 -0.26836983 -389.28888 0 1419000 -389.28888 -389.28888 -0.02254132 -0.047351615 -0.0060511751 -0.014221169 -389.28888 0 1419100 -389.28888 -389.28888 -0.00025819745 -0.00058194664 -0.00028464271 9.1997008e-05 -389.28888 0 1419192 -389.28888 -389.28888 -1.0021291e-07 -1.0042068e-07 -1.1626819e-07 -8.3949851e-08 -389.28888 0 Loop time of 0.41026 on 1 procs for 511 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 = -389.285798053 -389.288884531 -389.288884531 Force two-norm initial, final = 0.624395 2.60872e-10 Force max component initial, final = 0.600627 1.40056e-10 Final line search alpha, max atom move = 1 1.40056e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32314 | 0.32314 | 0.32314 | 0.0 | 78.76 Neigh | 0.033695 | 0.033695 | 0.033695 | 0.0 | 8.21 Comm | 0.014171 | 0.014171 | 0.014171 | 0.0 | 3.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.12 Other | | 0.03869 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1419192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419192 -389.34657 -389.34657 -166.9742 -8.1828421 -29.46463 -463.27512 -389.34657 0 1419200 -389.34812 -389.34812 109.37069 100.65891 97.852395 129.60078 -389.34812 0 1419300 -389.34901 -389.34901 -28.595041 -34.210348 -36.516242 -15.058534 -389.34901 0 1419400 -389.34904 -389.34904 -0.013239138 -0.0056343894 0.12766323 -0.16174625 -389.34904 0 1419500 -389.34904 -389.34904 -0.2857857 -0.30488123 -0.28696886 -0.265507 -389.34904 0 1419600 -389.34904 -389.34904 -0.0014722891 -0.0011681869 0.039661835 -0.042910516 -389.34904 0 1419700 -389.34904 -389.34904 -0.00040253387 0.0023316806 -0.0039813832 0.00044210098 -389.34904 0 1419800 -389.34904 -389.34904 -0.00011322551 -0.00013089377 -0.00010247791 -0.00010630484 -389.34904 0 1419845 -389.34904 -389.34904 5.4568345e-07 1.4613225e-06 6.1855122e-07 -4.4282332e-07 -389.34904 0 Loop time of 0.537153 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346567318 -389.349037353 -389.349037353 Force two-norm initial, final = 0.575796 1.01384e-08 Force max component initial, final = 0.55812 2.00379e-09 Final line search alpha, max atom move = 1 2.00379e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43403 | 0.43403 | 0.43403 | 0.0 | 80.80 Neigh | 0.031452 | 0.031452 | 0.031452 | 0.0 | 5.86 Comm | 0.01813 | 0.01813 | 0.01813 | 0.0 | 3.38 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.05277 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 85 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 : 1419845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419845 -389.38905 -389.38905 -174.91955 -63.763502 -61.272465 -399.72268 -389.38905 0 1419900 -389.39064 -389.39064 8.3899494 5.4282304 5.505423 14.236195 -389.39064 0 1420000 -389.39074 -389.39074 6.4159567 9.1010494 8.0778733 2.0689473 -389.39074 0 1420100 -389.39075 -389.39075 -0.12490013 0.88399976 -3.8439394 2.5852393 -389.39075 0 1420200 -389.39075 -389.39075 -0.23851681 -0.89479206 0.59918475 -0.4199431 -389.39075 0 1420300 -389.39075 -389.39075 -0.19516499 -0.25189671 -0.11259343 -0.22100482 -389.39075 0 1420400 -389.39075 -389.39075 -0.018330372 -0.020996851 -0.016061722 -0.017932542 -389.39075 0 1420417 -389.39075 -389.39075 0.002573713 -0.004275539 0.012766029 -0.00076935137 -389.39075 0 Loop time of 0.504281 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389052424 -389.390749067 -389.390749067 Force two-norm initial, final = 0.503733 2.03781e-05 Force max component initial, final = 0.48144 1.53707e-05 Final line search alpha, max atom move = 1 1.53707e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37565 | 0.37565 | 0.37565 | 0.0 | 74.49 Neigh | 0.063858 | 0.063858 | 0.063858 | 0.0 | 12.66 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 3.62 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.11 Other | | 0.0458 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 156 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 : 1420417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420417 -389.411 -389.411 -154.10442 -104.44082 -83.835254 -274.0372 -389.411 0 1420500 -389.41164 -389.41164 -4.9372321 -11.264721 -1.7666229 -1.7803524 -389.41164 0 1420600 -389.41164 -389.41164 0.17870693 -0.2244618 0.56698149 0.19360112 -389.41164 0 1420640 -389.41164 -389.41164 0.018138949 0.016365292 0.025189752 0.012861804 -389.41164 0 Loop time of 0.184456 on 1 procs for 223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411000589 -389.411641789 -389.411641789 Force two-norm initial, final = 0.371585 4.51809e-05 Force max component initial, final = 0.329974 3.03239e-05 Final line search alpha, max atom move = 1 3.03239e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14485 | 0.14485 | 0.14485 | 0.0 | 78.53 Neigh | 0.015295 | 0.015295 | 0.015295 | 0.0 | 8.29 Comm | 0.0064528 | 0.0064528 | 0.0064528 | 0.0 | 3.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.12 Other | | 0.01761 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1420640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420640 -389.40928 -389.40928 -88.073415 -127.72879 -86.795719 -49.695731 -389.40928 0 1420700 -389.40932 -389.40932 1.4740621 0.76744237 3.1923635 0.46238056 -389.40932 0 1420800 -389.40932 -389.40932 0.30663753 0.27916168 0.23305752 0.4076934 -389.40932 0 1420900 -389.40932 -389.40932 0.073519123 0.13284139 0.18885489 -0.10113891 -389.40932 0 1421000 -389.40932 -389.40932 0.06282552 0.068649117 0.062847043 0.056980399 -389.40932 0 1421100 -389.40932 -389.40932 0.0031649432 -0.012404041 -0.0077565685 0.029655439 -389.40932 0 1421200 -389.40932 -389.40932 -0.00018130451 -3.5649388e-05 -5.2112743e-06 -0.00050305286 -389.40932 0 1421300 -389.40932 -389.40932 3.4875176e-05 4.5642991e-05 5.0788905e-05 8.1936328e-06 -389.40932 0 1421400 -389.40932 -389.40932 -1.7986073e-07 -1.5988625e-07 -1.9825099e-07 -1.8144496e-07 -389.40932 0 1421500 -389.40932 -389.40932 6.5047144e-09 5.0191164e-08 -1.6976242e-08 -1.3700779e-08 -389.40932 0 1421539 -389.40932 -389.40932 1.9108044e-09 1.0063988e-09 2.2373811e-09 2.4886334e-09 -389.40932 0 Loop time of 0.675997 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409283527 -389.409322242 -389.409322242 Force two-norm initial, final = 0.196416 6.78998e-12 Force max component initial, final = 0.153767 2.99556e-12 Final line search alpha, max atom move = 1 2.99556e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57974 | 0.57974 | 0.57974 | 0.0 | 85.76 Neigh | 0.0043797 | 0.0043797 | 0.0043797 | 0.0 | 0.65 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 3.16 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.12 Other | | 0.06953 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1421539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421539 -389.38299 -389.38299 -22.177458 -132.38886 -71.692745 137.54923 -389.38299 0 1421600 -389.38347 -389.38347 -7.4712917 -6.8772794 -8.6889641 -6.8476315 -389.38347 0 1421700 -389.38348 -389.38348 -1.872782 -2.4211629 -2.5487168 -0.64846638 -389.38348 0 1421800 -389.38348 -389.38348 -0.00055907935 -0.0077139805 -0.0041227575 0.0101595 -389.38348 0 1421900 -389.38348 -389.38348 -2.2410129e-07 -9.0201091e-06 -3.1042281e-07 8.658228e-06 -389.38348 0 1422000 -389.38348 -389.38348 4.8785433e-09 2.4782505e-08 3.908354e-08 -4.9230415e-08 -389.38348 0 1422100 -389.38348 -389.38348 8.8161931e-09 2.204903e-08 -2.2246921e-08 2.664647e-08 -389.38348 0 1422200 -389.38348 -389.38348 -1.0536992e-09 1.2939635e-08 2.3708384e-09 -1.8471571e-08 -389.38348 0 1422263 -389.38348 -389.38348 4.6422984e-09 9.2424283e-10 5.1246998e-09 7.8779525e-09 -389.38348 0 Loop time of 0.564031 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382988106 -389.383482094 -389.383482094 Force two-norm initial, final = 0.257697 2.50773e-11 Force max component initial, final = 0.165571 9.48049e-12 Final line search alpha, max atom move = 1 9.48049e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4743 | 0.4743 | 0.4743 | 0.0 | 84.09 Neigh | 0.01296 | 0.01296 | 0.01296 | 0.0 | 2.30 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.24 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.13 Other | | 0.05762 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1422263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422263 -389.33705 -389.33705 61.149444 -70.631594 -30.527746 284.60767 -389.33705 0 1422300 -389.33847 -389.33847 10.803145 24.275933 3.4752793 4.658223 -389.33847 0 1422400 -389.33851 -389.33851 -3.3103185 -2.9018843 -3.1118648 -3.9172064 -389.33851 0 1422500 -389.33851 -389.33851 0.21446374 0.79411573 -0.67513875 0.52441426 -389.33851 0 1422600 -389.33851 -389.33851 -0.10612435 -0.58493671 -0.0767624 0.34332605 -389.33851 0 1422700 -389.33851 -389.33851 -0.21263846 -0.17119615 -0.2592074 -0.20751183 -389.33851 0 1422800 -389.33851 -389.33851 -0.015433821 -0.015286599 -0.015162697 -0.015852166 -389.33851 0 1422900 -389.33851 -389.33851 -0.0054340145 -0.0046105147 -0.0069644438 -0.0047270851 -389.33851 0 1423000 -389.33851 -389.33851 -0.00056885113 -0.00048728995 -0.00064718563 -0.00057207783 -389.33851 0 1423100 -389.33851 -389.33851 -1.9304039e-09 6.1152033e-08 8.4849284e-09 -7.5428174e-08 -389.33851 0 1423160 -389.33851 -389.33851 -3.1606985e-08 -4.5543874e-08 2.1061977e-09 -5.1383279e-08 -389.33851 0 Loop time of 0.657088 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337051031 -389.338512084 -389.338512084 Force two-norm initial, final = 0.379275 8.32668e-11 Force max component initial, final = 0.342581 6.18347e-11 Final line search alpha, max atom move = 1 6.18347e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54445 | 0.54445 | 0.54445 | 0.0 | 82.86 Neigh | 0.024573 | 0.024573 | 0.024573 | 0.0 | 3.74 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 3.36 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.12 Other | | 0.06501 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423160 -389.27878 -389.27878 96.310052 -27.761471 -9.038669 325.73029 -389.27878 0 1423200 -389.28076 -389.28076 -3.3114983 -2.6753172 -1.4122752 -5.8469027 -389.28076 0 1423300 -389.28081 -389.28081 -1.0886177 -0.50132187 -2.5268745 -0.2376567 -389.28081 0 1423400 -389.28081 -389.28081 0.0010559889 0.0007917501 -0.010291425 0.012667641 -389.28081 0 1423500 -389.28081 -389.28081 -1.7180844e-05 0.0007029548 0.00022630254 -0.00098079988 -389.28081 0 1423600 -389.28081 -389.28081 -1.6445408e-06 -1.9680136e-06 -1.4319599e-06 -1.5336488e-06 -389.28081 0 1423700 -389.28081 -389.28081 -9.8423957e-08 -8.559033e-08 -1.1333703e-07 -9.6344514e-08 -389.28081 0 1423770 -389.28081 -389.28081 -5.3690871e-09 -5.4588499e-09 -8.5994144e-09 -2.0489971e-09 -389.28081 0 Loop time of 0.47447 on 1 procs for 610 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 = -389.278784695 -389.280812426 -389.280812426 Force two-norm initial, final = 0.426729 1.43385e-11 Force max component initial, final = 0.392113 1.03538e-11 Final line search alpha, max atom move = 1 1.03538e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38796 | 0.38796 | 0.38796 | 0.0 | 81.77 Neigh | 0.024255 | 0.024255 | 0.024255 | 0.0 | 5.11 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.33 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04576 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 61 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 : 1423770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423770 -389.21328 -389.21328 87.921391 -25.141792 -24.807291 313.71326 -389.21328 0 1423800 -389.21536 -389.21536 4.9493481 -8.8575187 15.279843 8.4257202 -389.21536 0 1423900 -389.21541 -389.21541 0.0080149078 0.16882043 -0.13739801 -0.0073777039 -389.21541 0 1424000 -389.21541 -389.21541 -0.034099078 -0.036351949 -0.019120476 -0.046824809 -389.21541 0 1424100 -389.21541 -389.21541 0.00041775305 0.00017111185 -0.00077874312 0.0018608904 -389.21541 0 1424200 -389.21541 -389.21541 -5.5142929e-07 -4.5769005e-05 0.00062154245 -0.00057742773 -389.21541 0 1424300 -389.21541 -389.21541 3.0018571e-07 6.5768754e-07 -7.1326822e-08 3.1419641e-07 -389.21541 0 1424369 -389.21541 -389.21541 4.1516286e-09 -1.8290716e-09 1.1335513e-08 2.9484441e-09 -389.21541 0 Loop time of 0.478693 on 1 procs for 599 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 = -389.213278383 -389.215412102 -389.215412102 Force two-norm initial, final = 0.417542 3.11857e-11 Force max component initial, final = 0.377693 1.36501e-11 Final line search alpha, max atom move = 1 1.36501e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39307 | 0.39307 | 0.39307 | 0.0 | 82.11 Neigh | 0.021072 | 0.021072 | 0.021072 | 0.0 | 4.40 Comm | 0.015962 | 0.015962 | 0.015962 | 0.0 | 3.33 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.12 Other | | 0.0479 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1424369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424369 -389.27199 -389.27199 -130.62948 -2.7108118 -61.965193 -327.21242 -389.27199 0 1424400 -389.27358 -389.27358 16.428926 27.887539 13.854183 7.5450544 -389.27358 0 1424500 -389.27364 -389.27364 6.2265193 9.0725879 2.8250333 6.7819367 -389.27364 0 1424600 -389.27366 -389.27366 -3.4753855 -2.3673035 -6.256893 -1.8019601 -389.27366 0 1424700 -389.27366 -389.27366 -1.1359265 -0.43684488 -0.35248959 -2.618445 -389.27366 0 1424800 -389.27366 -389.27366 -0.54167424 -0.35508015 -0.66738015 -0.6025624 -389.27366 0 1424853 -389.27366 -389.27366 0.050711065 0.02258765 0.11162553 0.017920015 -389.27366 0 Loop time of 0.434809 on 1 procs for 484 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 = -389.271993221 -389.273658503 -389.273658503 Force two-norm initial, final = 0.424051 0.000206223 Force max component initial, final = 0.393991 0.000134382 Final line search alpha, max atom move = 1 0.000134382 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31456 | 0.31456 | 0.31456 | 0.0 | 72.35 Neigh | 0.065564 | 0.065564 | 0.065564 | 0.0 | 15.08 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 3.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.11 Other | | 0.03797 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 157 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 : 1424853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424853 -389.20856 -389.20856 99.362726 -8.8584695 -9.1635796 316.11023 -389.20856 0 1424900 -389.21038 -389.21038 15.146365 7.2762204 32.680262 5.4826133 -389.21038 0 1425000 -389.21042 -389.21042 -2.2531468 -1.7382738 -4.1233699 -0.89779661 -389.21042 0 1425100 -389.21042 -389.21042 0.49622215 0.43238309 0.41458616 0.64169721 -389.21042 0 1425200 -389.21042 -389.21042 -0.11910652 -0.050935706 -0.33512109 0.02873724 -389.21042 0 1425300 -389.21042 -389.21042 -0.00077955873 0.0015889544 -0.0093463973 0.0054187667 -389.21042 0 1425400 -389.21042 -389.21042 1.5376949e-05 1.5569178e-05 4.5746676e-05 -1.5185008e-05 -389.21042 0 1425500 -389.21042 -389.21042 -8.2998763e-06 -7.7694274e-06 -8.5055233e-06 -8.6246783e-06 -389.21042 0 1425600 -389.21042 -389.21042 3.1443379e-08 8.1959713e-08 -5.6742644e-08 6.9113069e-08 -389.21042 0 1425700 -389.21042 -389.21042 1.9964224e-09 -5.9621419e-11 2.4051145e-09 3.6437739e-09 -389.21042 0 1425782 -389.21042 -389.21042 3.80041e-09 2.9849869e-09 2.4776984e-09 5.9385445e-09 -389.21042 0 Loop time of 0.705569 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20855906 -389.210422277 -389.210422277 Force two-norm initial, final = 0.412122 8.92507e-12 Force max component initial, final = 0.380557 7.14817e-12 Final line search alpha, max atom move = 1 7.14817e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57954 | 0.57954 | 0.57954 | 0.0 | 82.14 Neigh | 0.032302 | 0.032302 | 0.032302 | 0.0 | 4.58 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 3.33 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.12 Other | | 0.06922 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1425782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425782 -389.14899 -389.14899 150.17102 97.548266 -20.03505 372.99984 -389.14899 0 1425800 -389.15077 -389.15077 3.195686 1.4102681 3.6131014 4.5636886 -389.15077 0 1425900 -389.15095 -389.15095 -1.8898965 -2.3304081 -0.67880852 -2.6604727 -389.15095 0 1426000 -389.15095 -389.15095 -1.0618803 -1.1289167 -1.0130536 -1.0436704 -389.15095 0 1426100 -389.15095 -389.15095 0.024991264 0.033896539 -0.013431448 0.054508702 -389.15095 0 1426200 -389.15095 -389.15095 8.7755741e-07 -5.3444064e-05 -0.00015409712 0.00021017386 -389.15095 0 1426300 -389.15095 -389.15095 1.2034786e-10 2.7862596e-09 -5.1319103e-09 2.7066943e-09 -389.15095 0 1426400 -389.15095 -389.15095 -5.5514906e-09 3.7381964e-10 -1.1845937e-08 -5.1823549e-09 -389.15095 0 1426477 -389.15095 -389.15095 -2.6334673e-09 -4.2510496e-09 -1.671264e-09 -1.9780884e-09 -389.15095 0 Loop time of 0.513858 on 1 procs for 695 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 = -389.148992382 -389.150951989 -389.150951989 Force two-norm initial, final = 0.488586 6.18534e-12 Force max component initial, final = 0.449105 5.11901e-12 Final line search alpha, max atom move = 1 5.11901e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42142 | 0.42142 | 0.42142 | 0.0 | 82.01 Neigh | 0.026087 | 0.026087 | 0.026087 | 0.0 | 5.08 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 3.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.12 Other | | 0.04873 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1426477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426477 -389.09824 -389.09824 153.5613 132.72173 -33.060599 361.02279 -389.09824 0 1426500 -389.09953 -389.09953 -13.239436 -7.4141004 -11.322375 -20.981833 -389.09953 0 1426600 -389.09964 -389.09964 -1.0587453 -1.6088821 -0.90050399 -0.66684969 -389.09964 0 1426700 -389.09964 -389.09964 0.0047898772 0.088099063 -0.17551815 0.10178872 -389.09964 0 1426800 -389.09964 -389.09964 0.00026138265 0.0018251651 0.0044003176 -0.0054413347 -389.09964 0 1426900 -389.09964 -389.09964 0.00062912023 0.00070750874 0.00045104659 0.00072880536 -389.09964 0 1427000 -389.09964 -389.09964 1.5515055e-08 -1.589818e-08 1.0398717e-08 5.2044627e-08 -389.09964 0 1427038 -389.09964 -389.09964 1.1829358e-08 -2.0974008e-08 2.2447524e-08 3.4014557e-08 -389.09964 0 Loop time of 0.436398 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098244804 -389.099635619 -389.099635619 Force two-norm initial, final = 0.478663 6.03791e-11 Force max component initial, final = 0.434777 4.09592e-11 Final line search alpha, max atom move = 1 4.09592e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35679 | 0.35679 | 0.35679 | 0.0 | 81.76 Neigh | 0.022124 | 0.022124 | 0.022124 | 0.0 | 5.07 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 3.33 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.04228 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1427038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427038 -389.05819 -389.05819 139.45965 107.45046 -17.408897 328.3374 -389.05819 0 1427100 -389.05904 -389.05904 -14.527642 -27.074388 -24.700674 8.1921358 -389.05904 0 1427200 -389.05906 -389.05906 0.79748042 -0.044147198 0.8995818 1.5370067 -389.05906 0 1427300 -389.05906 -389.05906 0.24510622 0.47588774 -0.58393972 0.84337064 -389.05906 0 1427400 -389.05906 -389.05906 -0.093662307 0.57735905 0.66027312 -1.5186191 -389.05906 0 1427500 -389.05906 -389.05906 -0.029326397 -0.050145366 -0.017843805 -0.019990019 -389.05906 0 1427542 -389.05906 -389.05906 7.7465967e-06 -0.0037007713 -0.0017154011 0.0054394121 -389.05906 0 Loop time of 0.418528 on 1 procs for 504 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 = -389.058185423 -389.059057658 -389.059057658 Force two-norm initial, final = 0.423775 9.65225e-06 Force max component initial, final = 0.395504 6.55143e-06 Final line search alpha, max atom move = 1 6.55143e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33535 | 0.33535 | 0.33535 | 0.0 | 80.13 Neigh | 0.027654 | 0.027654 | 0.027654 | 0.0 | 6.61 Comm | 0.01417 | 0.01417 | 0.01417 | 0.0 | 3.39 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.11 Other | | 0.04077 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1427542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427542 -389.03104 -389.03104 117.70883 64.540348 1.2630714 287.32306 -389.03104 0 1427600 -389.0315 -389.0315 5.767139 5.4654527 8.7363282 3.0996361 -389.0315 0 1427700 -389.03153 -389.03153 -1.2911167 -1.501318 -1.0469996 -1.3250325 -389.03153 0 1427800 -389.03153 -389.03153 -0.52008479 -0.63165764 -0.44290529 -0.48569145 -389.03153 0 1427900 -389.03153 -389.03153 -0.25996553 -0.33887301 -0.15109714 -0.28992645 -389.03153 0 1428000 -389.03153 -389.03153 0.00038737875 0.00067942719 0.00015520479 0.00032750426 -389.03153 0 1428100 -389.03153 -389.03153 -1.352789e-06 -1.9053082e-06 -1.4707548e-06 -6.8230405e-07 -389.03153 0 1428192 -389.03153 -389.03153 4.3738124e-08 4.1425501e-08 4.8476957e-08 4.1311913e-08 -389.03153 0 Loop time of 0.516283 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031040316 -389.031533412 -389.031533412 Force two-norm initial, final = 0.357815 9.5761e-11 Force max component initial, final = 0.346171 5.8424e-11 Final line search alpha, max atom move = 1 5.8424e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4262 | 0.4262 | 0.4262 | 0.0 | 82.55 Neigh | 0.020686 | 0.020686 | 0.020686 | 0.0 | 4.01 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 3.28 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.13 Other | | 0.0517 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428192 -389.0155 -389.0155 134.75804 72.161914 19.063736 313.04849 -389.0155 0 1428200 -389.01579 -389.01579 -27.639478 12.369959 63.744787 -159.03318 -389.01579 0 1428300 -389.01601 -389.01601 0.1287269 -0.13945702 0.24134416 0.28429356 -389.01601 0 1428400 -389.01602 -389.01602 0.067955538 -0.38206673 0.29269492 0.29323843 -389.01602 0 1428500 -389.01602 -389.01602 -0.25315994 -1.1299477 -0.30113576 0.67160361 -389.01602 0 1428600 -389.01602 -389.01602 -0.01569523 -0.0002944547 -0.026466677 -0.020324559 -389.01602 0 1428700 -389.01602 -389.01602 -0.0014314124 -0.00071273332 -0.0015383107 -0.0020431933 -389.01602 0 1428800 -389.01602 -389.01602 -3.4738084e-07 2.2769858e-07 -1.700343e-06 4.3050186e-07 -389.01602 0 1428835 -389.01602 -389.01602 1.6471902e-08 -4.8504709e-07 2.4366797e-07 2.9079483e-07 -389.01602 0 Loop time of 0.522452 on 1 procs for 643 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 = -389.015495698 -389.016016538 -389.016016538 Force two-norm initial, final = 0.389939 7.55424e-10 Force max component initial, final = 0.377228 5.84594e-10 Final line search alpha, max atom move = 1 5.84594e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42669 | 0.42669 | 0.42669 | 0.0 | 81.67 Neigh | 0.024042 | 0.024042 | 0.024042 | 0.0 | 4.60 Comm | 0.017845 | 0.017845 | 0.017845 | 0.0 | 3.42 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.12 Other | | 0.05309 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428835 -389.01079 -389.01079 148.02542 70.899774 32.929224 340.24726 -389.01079 0 1428900 -389.01138 -389.01138 -0.52077206 5.0601262 0.62264981 -7.2450922 -389.01138 0 1429000 -389.01139 -389.01139 -1.1462991 -1.2777097 -0.92932987 -1.2318577 -389.01139 0 1429100 -389.01139 -389.01139 -0.15204875 -0.91198942 0.51687918 -0.061036015 -389.01139 0 1429200 -389.01139 -389.01139 0.077745096 -0.93897824 -0.15276478 1.3249783 -389.01139 0 1429300 -389.01139 -389.01139 -0.0034060656 0.073014943 -0.022684208 -0.060548932 -389.01139 0 1429400 -389.01139 -389.01139 -0.0070467092 -0.003809518 -0.0080722612 -0.0092583486 -389.01139 0 1429500 -389.01139 -389.01139 -7.8992132e-06 2.4222593e-05 -8.9922653e-05 4.2002421e-05 -389.01139 0 1429600 -389.01139 -389.01139 5.2678473e-09 2.7633595e-08 -4.8438873e-08 3.660882e-08 -389.01139 0 1429700 -389.01139 -389.01139 3.6832755e-09 5.8502304e-09 7.7694875e-09 -2.5698915e-09 -389.01139 0 1429741 -389.01139 -389.01139 -7.3205919e-09 -8.7294391e-09 -6.9963021e-09 -6.2360346e-09 -389.01139 0 Loop time of 0.688343 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010786911 -389.011389987 -389.011389987 Force two-norm initial, final = 0.422804 1.77129e-11 Force max component initial, final = 0.410081 1.05234e-11 Final line search alpha, max atom move = 1 1.05234e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57651 | 0.57651 | 0.57651 | 0.0 | 83.75 Neigh | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.99 Comm | 0.023137 | 0.023137 | 0.023137 | 0.0 | 3.36 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.12 Other | | 0.06714 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1429741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429741 -389.01814 -389.01814 152.73702 73.000322 50.463348 334.7474 -389.01814 0 1429800 -389.01872 -389.01872 -4.2960148 -3.9082829 -4.5284751 -4.4512864 -389.01872 0 1429900 -389.01873 -389.01873 -0.074174509 0.096108145 0.39105808 -0.70968975 -389.01873 0 1430000 -389.01873 -389.01873 -0.53566644 -0.8538565 -0.23016299 -0.52297984 -389.01873 0 1430100 -389.01873 -389.01873 -0.00028705786 0.018331055 -0.00014455838 -0.01904767 -389.01873 0 1430183 -389.01873 -389.01873 0.0022990103 0.0055315181 -0.0040268661 0.0053923789 -389.01873 0 Loop time of 0.365219 on 1 procs for 442 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 = -389.018142647 -389.018734368 -389.018734368 Force two-norm initial, final = 0.419295 1.1285e-05 Force max component initial, final = 0.403537 6.66977e-06 Final line search alpha, max atom move = 1 6.66977e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29443 | 0.29443 | 0.29443 | 0.0 | 80.62 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 6.19 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 3.50 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.03492 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1430183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430183 -389.03849 -389.03849 96.055745 -9.681596 69.349769 228.49906 -389.03849 0 1430200 -389.03868 -389.03868 1.1803072 2.6801401 2.1846309 -1.3238493 -389.03868 0 1430300 -389.03875 -389.03875 -0.28101799 -0.093267093 0.75041122 -1.5001981 -389.03875 0 1430400 -389.03875 -389.03875 0.17703366 0.21619633 0.17485464 0.14005 -389.03875 0 1430500 -389.03875 -389.03875 0.0012053395 -0.011180198 0.016641389 -0.0018451721 -389.03875 0 1430579 -389.03875 -389.03875 -9.5532839e-06 4.1967612e-05 -6.7369304e-05 -3.258159e-06 -389.03875 0 Loop time of 0.320942 on 1 procs for 396 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038485655 -389.038747275 -389.038747275 Force two-norm initial, final = 0.289895 1.04353e-06 Force max component initial, final = 0.275518 2.10409e-07 Final line search alpha, max atom move = 1 2.10409e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26406 | 0.26406 | 0.26406 | 0.0 | 82.28 Neigh | 0.01434 | 0.01434 | 0.01434 | 0.0 | 4.47 Comm | 0.010867 | 0.010867 | 0.010867 | 0.0 | 3.39 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.12 Other | | 0.03121 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1430579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430579 -389.06806 -389.06806 25.414637 -108.55614 87.64684 97.153207 -389.06806 0 1430600 -389.0683 -389.0683 9.2055043 12.320275 3.7481147 11.548123 -389.0683 0 1430700 -389.06831 -389.06831 -0.66817357 0.20698744 -1.0848628 -1.1266453 -389.06831 0 1430800 -389.06831 -389.06831 -0.19721364 -0.077729617 -0.34979412 -0.1641172 -389.06831 0 1430900 -389.06831 -389.06831 -0.25789739 -0.17909182 0.010166385 -0.60476674 -389.06831 0 1431000 -389.06831 -389.06831 0.0011574387 -7.1029281e-05 0.001410767 0.0021325784 -389.06831 0 1431070 -389.06831 -389.06831 3.3103426e-05 0.00026879358 -0.00024536554 7.5882232e-05 -389.06831 0 Loop time of 0.388194 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068064046 -389.068311236 -389.068311236 Force two-norm initial, final = 0.212922 8.28494e-07 Force max component initial, final = 0.130912 3.24228e-07 Final line search alpha, max atom move = 1 3.24228e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32571 | 0.32571 | 0.32571 | 0.0 | 83.90 Neigh | 0.010309 | 0.010309 | 0.010309 | 0.0 | 2.66 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 3.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.12 Other | | 0.03849 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1431070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431070 -389.10422 -389.10422 -11.4586 -135.90609 106.70372 -5.1734217 -389.10422 0 1431100 -389.10474 -389.10474 -7.5158934 -7.8857348 -10.084228 -4.5777172 -389.10474 0 1431200 -389.10474 -389.10474 1.1674584 0.50454787 1.4347503 1.5630771 -389.10474 0 1431300 -389.10474 -389.10474 -0.0068576378 0.012600182 3.7842859e-05 -0.033210938 -389.10474 0 1431400 -389.10474 -389.10474 0.00037388164 0.0096054526 -3.1331877e-05 -0.0084524758 -389.10474 0 1431500 -389.10474 -389.10474 6.0505379e-08 1.4608006e-06 -3.0385015e-06 1.759217e-06 -389.10474 0 1431600 -389.10474 -389.10474 -3.5791202e-09 -5.2737755e-09 -4.7153551e-09 -7.4823002e-10 -389.10474 0 1431689 -389.10474 -389.10474 7.6758042e-09 3.1712718e-09 4.1358386e-09 1.5720302e-08 -389.10474 0 Loop time of 0.482745 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 = -389.104217447 -389.10474321 -389.10474321 Force two-norm initial, final = 0.224651 2.34033e-11 Force max component initial, final = 0.163897 1.8957e-11 Final line search alpha, max atom move = 1 1.8957e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41337 | 0.41337 | 0.41337 | 0.0 | 85.63 Neigh | 0.0039501 | 0.0039501 | 0.0039501 | 0.0 | 0.82 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.27 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.12 Other | | 0.04893 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1431689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431689 -389.14583 -389.14583 -51.602624 -138.08551 100.97909 -117.70145 -389.14583 0 1431700 -389.14684 -389.14684 59.214149 50.788733 83.382275 43.471441 -389.14684 0 1431800 -389.14694 -389.14694 0.076119537 0.23200727 -0.026518359 0.022869702 -389.14694 0 1431900 -389.14694 -389.14694 0.051463147 -0.12655487 -0.00099549245 0.2819398 -389.14694 0 1432000 -389.14694 -389.14694 0.0096947658 -0.0046445137 0.034968807 -0.0012399956 -389.14694 0 1432100 -389.14694 -389.14694 6.5112654e-05 6.8103736e-05 6.9565464e-05 5.7668764e-05 -389.14694 0 1432199 -389.14694 -389.14694 5.2944205e-09 -3.3554961e-08 3.1858741e-08 1.7579482e-08 -389.14694 0 Loop time of 0.399523 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.145829187 -389.146944648 -389.146944648 Force two-norm initial, final = 0.274427 8.36403e-11 Force max component initial, final = 0.166517 4.04683e-11 Final line search alpha, max atom move = 1 4.04683e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33063 | 0.33063 | 0.33063 | 0.0 | 82.76 Neigh | 0.015787 | 0.015787 | 0.015787 | 0.0 | 3.95 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 3.40 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.11 Other | | 0.03896 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432199 -389.19181 -389.19181 -75.303317 -104.4879 70.559004 -191.98105 -389.19181 0 1432200 -389.19185 -389.19185 102.12284 89.324714 159.9848 57.059018 -389.19185 0 1432300 -389.19325 -389.19325 0.56007123 2.1716123 -0.98165066 0.49025209 -389.19325 0 1432400 -389.19326 -389.19326 0.047306231 0.3371027 -0.17704477 -0.018139238 -389.19326 0 1432500 -389.19326 -389.19326 0.014834083 0.01451283 0.016523708 0.01346571 -389.19326 0 1432600 -389.19326 -389.19326 -0.00010670109 -0.00015737566 -6.7318233e-05 -9.5409386e-05 -389.19326 0 1432700 -389.19326 -389.19326 -3.2297772e-09 -4.6505813e-09 -1.4214663e-08 9.1759126e-09 -389.19326 0 1432800 -389.19326 -389.19326 9.5821599e-09 5.3434634e-08 -3.115414e-08 6.4659856e-09 -389.19326 0 1432900 -389.19326 -389.19326 -2.2425095e-08 -2.4118689e-08 -3.361537e-08 -9.5412262e-09 -389.19326 0 1432941 -389.19326 -389.19326 1.5207823e-09 1.5823821e-09 1.0300877e-09 1.9498772e-09 -389.19326 0 Loop time of 0.61375 on 1 procs for 742 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 = -389.191809527 -389.193259684 -389.193259684 Force two-norm initial, final = 0.302523 8.23652e-12 Force max component initial, final = 0.231482 2.35127e-12 Final line search alpha, max atom move = 1 2.35127e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49961 | 0.49961 | 0.49961 | 0.0 | 81.40 Neigh | 0.031712 | 0.031712 | 0.031712 | 0.0 | 5.17 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 3.47 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.06017 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1432941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432941 -389.23842 -389.23842 -89.908312 -71.390062 34.078506 -232.41338 -389.23842 0 1433000 -389.2398 -389.2398 1.5574219 -3.2381809 4.6499134 3.2605333 -389.2398 0 1433100 -389.23982 -389.23982 -0.38311858 1.0074599 -1.5293575 -0.62745818 -389.23982 0 1433200 -389.23982 -389.23982 -0.073113778 -0.0081325713 -0.087642107 -0.12356666 -389.23982 0 1433300 -389.23982 -389.23982 0.00032581254 0.00041949993 4.1569298e-05 0.0005163684 -389.23982 0 1433400 -389.23982 -389.23982 0.00037281025 0.00074282987 0.0003968411 -2.1240213e-05 -389.23982 0 1433500 -389.23982 -389.23982 1.3963323e-07 1.1790308e-07 1.6138967e-07 1.3960694e-07 -389.23982 0 1433600 -389.23982 -389.23982 4.4040476e-09 7.7033262e-09 6.0444307e-09 -5.3561412e-10 -389.23982 0 1433647 -389.23982 -389.23982 6.4379333e-09 6.2435853e-09 7.0553023e-09 6.0149122e-09 -389.23982 0 Loop time of 0.552999 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23842125 -389.23981896 -389.23981896 Force two-norm initial, final = 0.316357 1.39194e-11 Force max component initial, final = 0.28019 8.50266e-12 Final line search alpha, max atom move = 1 8.50266e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45862 | 0.45862 | 0.45862 | 0.0 | 82.93 Neigh | 0.019808 | 0.019808 | 0.019808 | 0.0 | 3.58 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 3.32 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.13 Other | | 0.05538 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1433647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433647 -389.28137 -389.28137 -83.864153 -13.756244 13.882186 -251.7184 -389.28137 0 1433700 -389.2825 -389.2825 -0.16480236 -2.6884461 1.2143499 0.9796891 -389.2825 0 1433800 -389.28253 -389.28253 -0.21652724 1.7735765 -1.8464037 -0.57675458 -389.28253 0 1433900 -389.28253 -389.28253 -0.09203046 -0.13633915 -0.23097792 0.09122569 -389.28253 0 1434000 -389.28253 -389.28253 0.15234244 0.50719965 -0.011599447 -0.038572886 -389.28253 0 1434082 -389.28253 -389.28253 0.0015698671 0.0061744092 -0.031511256 0.030046448 -389.28253 0 Loop time of 0.366268 on 1 procs for 435 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281374318 -389.282527079 -389.282527079 Force two-norm initial, final = 0.317812 6.05887e-05 Force max component initial, final = 0.303409 3.79709e-05 Final line search alpha, max atom move = 1 3.79709e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29473 | 0.29473 | 0.29473 | 0.0 | 80.47 Neigh | 0.023843 | 0.023843 | 0.023843 | 0.0 | 6.51 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 3.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.14 Other | | 0.03495 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1434082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434082 -389.3157 -389.3157 -44.965699 78.254628 12.473927 -225.62565 -389.3157 0 1434100 -389.31623 -389.31623 -8.9579453 -10.383938 -13.654395 -2.8355024 -389.31623 0 1434200 -389.31636 -389.31636 2.3933255 3.8029681 1.8446422 1.532366 -389.31636 0 1434300 -389.31636 -389.31636 0.54316986 0.6408648 0.32759705 0.66104773 -389.31636 0 1434400 -389.31636 -389.31636 0.30849487 0.58200425 -0.0121375 0.35561787 -389.31636 0 1434500 -389.31636 -389.31636 -0.0090973012 -0.01918766 -0.0068765844 -0.0012276596 -389.31636 0 1434600 -389.31636 -389.31636 -0.00023833375 -0.00026002968 -0.00022049922 -0.00023447234 -389.31636 0 1434700 -389.31636 -389.31636 2.156467e-08 6.7335926e-08 1.1050784e-09 -3.7469951e-09 -389.31636 0 1434800 -389.31636 -389.31636 2.8536456e-09 3.5914084e-09 4.8793113e-09 9.0217016e-11 -389.31636 0 1434857 -389.31636 -389.31636 1.7871358e-09 1.7066439e-09 4.6501363e-09 -9.9537289e-10 -389.31636 0 Loop time of 0.58318 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315695833 -389.316359141 -389.316359141 Force two-norm initial, final = 0.294055 1.34585e-11 Force max component initial, final = 0.271911 5.60309e-12 Final line search alpha, max atom move = 1 5.60309e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49274 | 0.49274 | 0.49274 | 0.0 | 84.49 Neigh | 0.014165 | 0.014165 | 0.014165 | 0.0 | 2.43 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 3.19 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05682 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1434857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434857 -389.33578 -389.33578 -6.4875141 137.59255 20.430034 -177.48513 -389.33578 0 1434900 -389.33601 -389.33601 1.1027625 0.38432896 -3.1212244 6.0451831 -389.33601 0 1435000 -389.33603 -389.33603 0.038683603 -0.5423241 0.090462615 0.5679123 -389.33603 0 1435100 -389.33603 -389.33603 0.21995374 0.1963934 0.26789559 0.19557223 -389.33603 0 1435200 -389.33603 -389.33603 -0.0068799513 0.029705917 0.030054512 -0.080400283 -389.33603 0 1435300 -389.33603 -389.33603 -0.0039152179 -0.0087140423 0.021309271 -0.024340882 -389.33603 0 1435400 -389.33603 -389.33603 1.8022169e-05 2.3280296e-05 1.3946758e-05 1.6839455e-05 -389.33603 0 1435500 -389.33603 -389.33603 -2.8454384e-08 2.4693039e-07 -2.3168201e-07 -1.0061154e-07 -389.33603 0 1435600 -389.33603 -389.33603 4.169844e-09 2.3973125e-09 8.9299737e-09 1.1822459e-09 -389.33603 0 1435700 -389.33603 -389.33603 -2.9264408e-09 -5.731621e-09 2.1615491e-09 -5.2092504e-09 -389.33603 0 1435773 -389.33603 -389.33603 1.9531154e-09 4.0405652e-09 1.4519344e-09 3.6684667e-10 -389.33603 0 Loop time of 0.735819 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335780481 -389.336026986 -389.336026986 Force two-norm initial, final = 0.272781 5.35908e-12 Force max component initial, final = 0.213872 4.86759e-12 Final line search alpha, max atom move = 1 4.86759e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62451 | 0.62451 | 0.62451 | 0.0 | 84.87 Neigh | 0.012925 | 0.012925 | 0.012925 | 0.0 | 1.76 Comm | 0.023267 | 0.023267 | 0.023267 | 0.0 | 3.16 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.12 Other | | 0.07402 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435773 -389.33717 -389.33717 -6.5198788 114.99023 15.668816 -150.21868 -389.33717 0 1435800 -389.3373 -389.3373 20.878728 31.414388 9.526293 21.695503 -389.3373 0 1435900 -389.33732 -389.33732 -0.030015859 0.23459041 -0.045606283 -0.27903171 -389.33732 0 1436000 -389.33732 -389.33732 -0.030803293 0.17040709 -0.24028496 -0.022532017 -389.33732 0 1436100 -389.33732 -389.33732 -0.020549047 -0.056856198 0.001348315 -0.0061392566 -389.33732 0 1436200 -389.33732 -389.33732 -2.9209852e-05 -0.0021753888 -0.0016332154 0.0037209747 -389.33732 0 1436231 -389.33732 -389.33732 -0.0009109057 -0.00073697952 -0.00067497341 -0.0013207642 -389.33732 0 Loop time of 0.38314 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 = -389.337174883 -389.337316517 -389.337316517 Force two-norm initial, final = 0.22993 2.14567e-06 Force max component initial, final = 0.18101 1.59185e-06 Final line search alpha, max atom move = 1 1.59185e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31627 | 0.31627 | 0.31627 | 0.0 | 82.55 Neigh | 0.015839 | 0.015839 | 0.015839 | 0.0 | 4.13 Comm | 0.012398 | 0.012398 | 0.012398 | 0.0 | 3.24 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.12 Other | | 0.03809 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1436231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436231 -389.31829 -389.31829 -11.294252 59.772246 -7.7491474 -85.905854 -389.31829 0 1436300 -389.31849 -389.31849 1.3045059 -1.896328 -2.1294836 7.9393294 -389.31849 0 1436400 -389.3185 -389.3185 -0.51339569 -0.40655095 -0.33785421 -0.79578191 -389.3185 0 1436500 -389.3185 -389.3185 0.030324475 0.040457688 0.025699847 0.02481589 -389.3185 0 1436600 -389.3185 -389.3185 -0.0011215539 -0.0025024884 0.0029398065 -0.0038019799 -389.3185 0 1436700 -389.3185 -389.3185 -9.0956121e-08 -1.4941884e-07 -2.1471212e-07 9.1262601e-08 -389.3185 0 1436800 -389.3185 -389.3185 1.0008304e-08 5.1347097e-09 1.9395427e-08 5.4947752e-09 -389.3185 0 1436828 -389.3185 -389.3185 3.1048275e-09 1.2609918e-08 -6.7460559e-10 -2.6208295e-09 -389.3185 0 Loop time of 0.460973 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318287178 -389.318495698 -389.318495698 Force two-norm initial, final = 0.138201 1.56433e-11 Force max component initial, final = 0.103513 1.51926e-11 Final line search alpha, max atom move = 1 1.51926e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38869 | 0.38869 | 0.38869 | 0.0 | 84.32 Neigh | 0.010612 | 0.010612 | 0.010612 | 0.0 | 2.30 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 3.18 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.04633 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1436828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436828 -389.27796 -389.27796 4.9699896 5.6405516 -28.635046 37.904463 -389.27796 0 1436900 -389.27868 -389.27868 -0.13539202 0.18205005 -0.54475333 -0.043472773 -389.27868 0 1437000 -389.27868 -389.27868 -0.0027256833 -0.0050213614 -0.0081179402 0.0049622516 -389.27868 0 1437100 -389.27868 -389.27868 -0.00032106662 -0.00019893112 -0.00030457779 -0.00045969094 -389.27868 0 1437181 -389.27868 -389.27868 8.6608637e-08 -2.0279377e-05 1.1421739e-05 9.1174639e-06 -389.27868 0 Loop time of 0.267942 on 1 procs for 353 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 = -389.277958116 -389.278675087 -389.278675087 Force two-norm initial, final = 0.122274 5.60299e-08 Force max component initial, final = 0.0456726 2.4436e-08 Final line search alpha, max atom move = 1 2.4436e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22669 | 0.22669 | 0.22669 | 0.0 | 84.60 Neigh | 0.0057521 | 0.0057521 | 0.0057521 | 0.0 | 2.15 Comm | 0.0085437 | 0.0085437 | 0.0085437 | 0.0 | 3.19 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.16 Other | | 0.02646 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437181 -389.21765 -389.21765 14.026114 -55.687166 -39.677004 137.44251 -389.21765 0 1437200 -389.21905 -389.21905 -1.1574151 -16.911028 -4.8546107 18.293393 -389.21905 0 1437300 -389.21907 -389.21907 0.075928487 0.569267 -0.2188776 -0.12260393 -389.21907 0 1437400 -389.21907 -389.21907 0.022725259 0.19898575 0.030524244 -0.16133422 -389.21907 0 1437500 -389.21907 -389.21907 -0.00061881456 0.0091201268 -0.00068771896 -0.010288852 -389.21907 0 1437600 -389.21907 -389.21907 0.00063662171 -0.00036122207 -5.7646738e-05 0.0023287339 -389.21907 0 1437700 -389.21907 -389.21907 -7.1013784e-09 -1.1891328e-08 -5.9869325e-09 -3.4258749e-09 -389.21907 0 1437800 -389.21907 -389.21907 4.2441906e-11 -6.2941458e-10 -1.1043922e-09 1.8611325e-09 -389.21907 0 1437824 -389.21907 -389.21907 -9.6323519e-10 -7.0995645e-10 -2.2865334e-09 1.0678427e-10 -389.21907 0 Loop time of 0.514511 on 1 procs for 643 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 = -389.21764936 -389.219065875 -389.219065875 Force two-norm initial, final = 0.237929 3.27195e-12 Force max component initial, final = 0.165612 2.75522e-12 Final line search alpha, max atom move = 1 2.75522e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43575 | 0.43575 | 0.43575 | 0.0 | 84.69 Neigh | 0.010231 | 0.010231 | 0.010231 | 0.0 | 1.99 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.17 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.12 Other | | 0.05148 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1437824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437824 -389.14055 -389.14055 5.535783 -124.87569 -60.453083 201.93612 -389.14055 0 1437900 -389.14261 -389.14261 0.032191753 -2.2627426 3.6075339 -1.2482161 -389.14261 0 1438000 -389.14261 -389.14261 0.076096514 0.091601876 0.055988181 0.080699484 -389.14261 0 1438100 -389.14261 -389.14261 -8.3649741e-06 0.0032252832 -0.0021198194 -0.0011305587 -389.14261 0 1438200 -389.14261 -389.14261 -0.00032657278 -0.00032965054 -0.0003257106 -0.00032435721 -389.14261 0 1438300 -389.14261 -389.14261 1.1117459e-07 2.52004e-07 8.8947106e-08 -7.4273464e-09 -389.14261 0 1438400 -389.14261 -389.14261 -7.8319332e-10 -1.1360024e-09 -1.4590871e-09 2.4550953e-10 -389.14261 0 1438446 -389.14261 -389.14261 1.0642235e-09 8.9547534e-10 8.8142539e-10 1.4157697e-09 -389.14261 0 Loop time of 0.463659 on 1 procs for 622 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 = -389.140554034 -389.142613605 -389.142613605 Force two-norm initial, final = 0.345437 2.46708e-12 Force max component initial, final = 0.243328 1.70561e-12 Final line search alpha, max atom move = 1 1.70561e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39362 | 0.39362 | 0.39362 | 0.0 | 84.89 Neigh | 0.0092542 | 0.0092542 | 0.0092542 | 0.0 | 2.00 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 3.15 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.0455 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1438446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438446 -389.05183 -389.05183 17.410238 -158.21387 -68.668373 279.11296 -389.05183 0 1438500 -389.05468 -389.05468 -5.6327909 -7.8028275 -4.3057241 -4.789821 -389.05468 0 1438600 -389.0547 -389.0547 -0.22251142 0.90155246 -0.93655041 -0.63253632 -389.0547 0 1438700 -389.0547 -389.0547 -0.029278177 -0.028866551 -0.0026651297 -0.056302851 -389.0547 0 1438800 -389.0547 -389.0547 0.0040281762 0.0082187189 -0.01430348 0.01816929 -389.0547 0 1438900 -389.0547 -389.0547 -2.3962733e-06 -2.2384273e-05 -8.900476e-05 0.00010420021 -389.0547 0 1439000 -389.0547 -389.0547 4.8080498e-08 8.5555865e-09 7.2223875e-08 6.3462032e-08 -389.0547 0 1439100 -389.0547 -389.0547 -1.6946346e-08 -8.951773e-09 4.1486943e-08 -8.3374208e-08 -389.0547 0 1439178 -389.0547 -389.0547 5.9313327e-09 7.1649447e-10 1.4551524e-08 2.5259791e-09 -389.0547 0 Loop time of 0.600434 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 = -389.05183108 -389.054702014 -389.054702014 Force two-norm initial, final = 0.446314 1.78622e-11 Force max component initial, final = 0.336328 1.75354e-11 Final line search alpha, max atom move = 1 1.75354e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50067 | 0.50067 | 0.50067 | 0.0 | 83.38 Neigh | 0.018758 | 0.018758 | 0.018758 | 0.0 | 3.12 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 3.25 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.13 Other | | 0.06056 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439178 -388.95971 -388.95971 84.931499 -101.91525 -47.525234 404.23497 -388.95971 0 1439200 -388.96365 -388.96365 -14.57173 15.899412 -44.549951 -15.064651 -388.96365 0 1439300 -388.96387 -388.96387 0.7104595 4.6324641 -0.47861442 -2.0224712 -388.96387 0 1439400 -388.96388 -388.96388 0.74930343 0.71237305 -0.13612575 1.671663 -388.96388 0 1439500 -388.96388 -388.96388 0.4257128 0.53733873 0.86704451 -0.12724485 -388.96388 0 1439600 -388.96388 -388.96388 0.030587771 -0.003192293 0.1013027 -0.0063470914 -388.96388 0 1439700 -388.96388 -388.96388 0.0023147231 0.0020658702 0.0028296188 0.0020486805 -388.96388 0 1439800 -388.96388 -388.96388 4.5769754e-05 8.1758928e-05 3.2032346e-05 2.3517988e-05 -388.96388 0 1439900 -388.96388 -388.96388 -7.4850212e-08 1.1937494e-06 9.8039249e-07 -2.3986925e-06 -388.96388 0 1440000 -388.96388 -388.96388 1.6934932e-09 -6.2416821e-09 8.3215086e-09 3.0006531e-09 -388.96388 0 1440100 -388.96388 -388.96388 -1.6539842e-10 -2.7760112e-09 1.1751001e-09 1.1047158e-09 -388.96388 0 1440138 -388.96388 -388.96388 2.0578455e-09 1.3955632e-09 4.880634e-09 -1.0266061e-10 -388.96388 0 Loop time of 0.770623 on 1 procs for 960 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 = -388.959705239 -388.963875939 -388.963875939 Force two-norm initial, final = 0.557704 6.32344e-12 Force max component initial, final = 0.487122 5.88279e-12 Final line search alpha, max atom move = 1 5.88279e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63986 | 0.63986 | 0.63986 | 0.0 | 83.03 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 3.72 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 3.22 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.12 Other | | 0.0761 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1440138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440138 -388.8756 -388.8756 181.16575 40.919405 -8.9538316 511.53167 -388.8756 0 1440200 -388.8807 -388.8807 -6.7476906 -19.971477 -7.3806254 7.1090304 -388.8807 0 1440300 -388.88079 -388.88079 -1.4279939 2.1974827 -2.5385813 -3.942883 -388.88079 0 1440400 -388.8808 -388.8808 -0.66096093 -0.66369127 -0.76925541 -0.54993611 -388.8808 0 1440500 -388.8808 -388.8808 -0.0094664485 -0.092542156 0.00040047291 0.063742338 -388.8808 0 1440600 -388.8808 -388.8808 -0.0001451917 -0.015342042 0.0048731309 0.010033335 -388.8808 0 1440700 -388.8808 -388.8808 -3.0052166e-05 -8.9028401e-06 -9.1871508e-05 1.0617851e-05 -388.8808 0 1440800 -388.8808 -388.8808 -1.1856388e-06 -2.4227906e-06 -8.1769485e-07 -3.1643099e-07 -388.8808 0 1440900 -388.8808 -388.8808 2.4969873e-09 -9.5054937e-09 1.3541237e-09 1.5642332e-08 -388.8808 0 1440950 -388.8808 -388.8808 2.6896526e-08 2.661606e-08 2.6139076e-08 2.7934443e-08 -388.8808 0 Loop time of 0.65142 on 1 procs for 812 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.875599135 -388.880795904 -388.880795904 Force two-norm initial, final = 0.66436 5.63369e-11 Force max component initial, final = 0.616541 3.3664e-11 Final line search alpha, max atom move = 1 3.3664e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5296 | 0.5296 | 0.5296 | 0.0 | 81.30 Neigh | 0.037407 | 0.037407 | 0.037407 | 0.0 | 5.74 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 3.31 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.06194 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440950 -388.80716 -388.80716 241.20395 200.66392 -8.5026884 531.45062 -388.80716 0 1441000 -388.81205 -388.81205 -8.1601381 -7.0105304 -4.8678804 -12.602004 -388.81205 0 1441100 -388.81228 -388.81228 5.9190167 4.9137044 4.9289413 7.9144044 -388.81228 0 1441200 -388.81228 -388.81228 0.063756362 0.41463709 -0.11499632 -0.10837169 -388.81228 0 1441300 -388.81228 -388.81228 0.0002285831 -0.0012406541 0.0014307388 0.00049566465 -388.81228 0 1441400 -388.81228 -388.81228 5.904436e-07 5.9324634e-06 -3.5550706e-06 -6.0606208e-07 -388.81228 0 1441479 -388.81228 -388.81228 -4.001774e-09 -1.4569764e-08 1.9800031e-09 5.8443854e-10 -388.81228 0 Loop time of 0.441969 on 1 procs for 529 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 = -388.807163057 -388.812281922 -388.812281922 Force two-norm initial, final = 0.719296 3.18702e-11 Force max component initial, final = 0.640812 1.75752e-11 Final line search alpha, max atom move = 1 1.75752e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35124 | 0.35124 | 0.35124 | 0.0 | 79.47 Neigh | 0.033657 | 0.033657 | 0.033657 | 0.0 | 7.62 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 3.36 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.0416 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 82 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 : 1441479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441479 -388.75511 -388.75511 233.9388 268.02663 -33.350941 467.1407 -388.75511 0 1441500 -388.75845 -388.75845 -78.148889 -65.674103 -64.644865 -104.1277 -388.75845 0 1441600 -388.7592 -388.7592 2.4970456 5.4290208 0.051230515 2.0108854 -388.7592 0 1441700 -388.75922 -388.75922 0.78377017 11.630116 5.5215893 -14.800394 -388.75922 0 1441800 -388.75923 -388.75923 0.10160065 0.099810121 0.094583287 0.11040854 -388.75923 0 1441900 -388.75923 -388.75923 0.003780991 -0.014762295 0.030911203 -0.0048059352 -388.75923 0 1441950 -388.75923 -388.75923 0.00066415581 0.0015927691 -3.2133855e-05 0.00043183222 -388.75923 0 Loop time of 0.405636 on 1 procs for 471 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 = -388.755107429 -388.759226402 -388.759226402 Force two-norm initial, final = 0.675299 2.00657e-06 Force max component initial, final = 0.563585 1.92231e-06 Final line search alpha, max atom move = 1 1.92231e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30425 | 0.30425 | 0.30425 | 0.0 | 75.01 Neigh | 0.050226 | 0.050226 | 0.050226 | 0.0 | 12.38 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 3.56 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.12 Other | | 0.03615 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 126 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 : 1441950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441950 -388.71549 -388.71549 159.56614 192.4385 -68.528775 354.78868 -388.71549 0 1442000 -388.71801 -388.71801 0.85587125 1.2777523 0.85049868 0.43936281 -388.71801 0 1442100 -388.71818 -388.71818 0.13636623 -1.5584392 1.9049388 0.062599083 -388.71818 0 1442200 -388.71818 -388.71818 -0.18379629 0.053615626 -0.78123646 0.17623198 -388.71818 0 1442300 -388.71818 -388.71818 -0.00050657532 0.048454972 -0.026734685 -0.023240013 -388.71818 0 1442400 -388.71818 -388.71818 1.6630291e-05 -0.00017794602 0.00032734887 -9.9511981e-05 -388.71818 0 1442500 -388.71818 -388.71818 1.9553842e-05 2.1938216e-05 1.9940772e-05 1.6782536e-05 -388.71818 0 1442600 -388.71818 -388.71818 -2.7698053e-07 -2.8699219e-07 -2.7019023e-07 -2.7375918e-07 -388.71818 0 1442700 -388.71818 -388.71818 -3.3037902e-08 -4.3455247e-08 -6.4281506e-08 8.6230477e-09 -388.71818 0 1442726 -388.71818 -388.71818 -1.5178472e-09 2.614761e-09 -7.4988585e-09 3.3055595e-10 -388.71818 0 Loop time of 0.582628 on 1 procs for 776 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 = -388.715493526 -388.718182825 -388.718182825 Force two-norm initial, final = 0.510489 1.05424e-11 Force max component initial, final = 0.428289 9.05972e-12 Final line search alpha, max atom move = 1 9.05972e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47378 | 0.47378 | 0.47378 | 0.0 | 81.32 Neigh | 0.035214 | 0.035214 | 0.035214 | 0.0 | 6.04 Comm | 0.019345 | 0.019345 | 0.019345 | 0.0 | 3.32 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.12 Other | | 0.05344 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15431 Ave neighs/atom = 133.026 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 : 1442726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442726 -388.68665 -388.68665 85.056341 88.862233 -81.64836 247.95515 -388.68665 0 1442800 -388.68808 -388.68808 1.173301 -1.5832621 0.90016362 4.2030014 -388.68808 0 1442900 -388.68817 -388.68817 -2.5790824 0.88982619 -7.7514756 -0.87559766 -388.68817 0 1443000 -388.68817 -388.68817 -0.3175741 -0.25659217 -0.32617716 -0.36995298 -388.68817 0 1443100 -388.68817 -388.68817 -0.0066992598 0.072184298 -0.039607794 -0.052674283 -388.68817 0 1443200 -388.68817 -388.68817 0.00025008468 0.012707743 -0.018151429 0.0061939397 -388.68817 0 1443300 -388.68817 -388.68817 -1.6293933e-05 3.409402e-05 -8.8253696e-05 5.2778773e-06 -388.68817 0 1443400 -388.68817 -388.68817 -2.9214615e-05 -3.8578596e-05 -1.2765775e-05 -3.6299474e-05 -388.68817 0 1443423 -388.68817 -388.68817 6.2498705e-06 1.6412274e-06 1.531457e-05 1.7938143e-06 -388.68817 0 Loop time of 0.576877 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686650595 -388.688173425 -388.688173425 Force two-norm initial, final = 0.343656 1.89166e-08 Force max component initial, final = 0.299476 1.85089e-08 Final line search alpha, max atom move = 1 1.85089e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46779 | 0.46779 | 0.46779 | 0.0 | 81.09 Neigh | 0.032578 | 0.032578 | 0.032578 | 0.0 | 5.65 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 3.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.11 Other | | 0.0564 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 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 : 1443423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443423 -388.67176 -388.67176 65.398322 65.117619 -49.64615 180.7235 -388.67176 0 1443500 -388.67264 -388.67264 11.202135 -6.0903774 30.836545 8.8602379 -388.67264 0 1443600 -388.67266 -388.67266 0.91751055 2.989684 -1.2965787 1.0594264 -388.67266 0 1443700 -388.67266 -388.67266 0.050107208 -0.029424334 0.10679694 0.072949012 -388.67266 0 1443800 -388.67266 -388.67266 0.011851158 0.011968638 0.010387075 0.01319776 -388.67266 0 1443900 -388.67266 -388.67266 3.9395619e-05 0.00018238498 -6.2321168e-05 -1.8769543e-06 -388.67266 0 1444000 -388.67266 -388.67266 -2.4078043e-07 7.6751479e-08 -3.5112783e-07 -4.4796493e-07 -388.67266 0 1444100 -388.67266 -388.67266 -3.1478474e-09 -3.6943364e-09 -3.7691905e-09 -1.9800155e-09 -388.67266 0 1444200 -388.67266 -388.67266 5.8878173e-09 3.00509e-09 6.6390773e-09 8.0192844e-09 -388.67266 0 1444266 -388.67266 -388.67266 -5.0373861e-10 3.2682586e-11 -9.7768396e-10 -5.6621447e-10 -388.67266 0 Loop time of 0.649717 on 1 procs for 843 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671763517 -388.672664613 -388.672664613 Force two-norm initial, final = 0.24674 2.79155e-12 Force max component initial, final = 0.218363 1.18194e-12 Final line search alpha, max atom move = 1 1.18194e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54165 | 0.54165 | 0.54165 | 0.0 | 83.37 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 3.50 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 3.25 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.12 Other | | 0.0633 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1444266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444266 -388.67359 -388.67359 19.07726 36.222071 -20.82335 41.83306 -388.67359 0 1444300 -388.67363 -388.67363 5.8888796 13.287543 -4.6520307 9.0311268 -388.67363 0 1444400 -388.67363 -388.67363 0.30430722 -0.12284319 0.52742353 0.50834132 -388.67363 0 1444500 -388.67363 -388.67363 0.69453976 -0.022320046 0.93966686 1.1662725 -388.67363 0 1444600 -388.67363 -388.67363 0.35809447 0.65105365 0.27233778 0.15089197 -388.67363 0 1444700 -388.67363 -388.67363 -0.0060018076 -0.0078449206 -0.006305488 -0.0038550141 -388.67363 0 1444800 -388.67363 -388.67363 1.6978759e-05 4.2031325e-06 2.1483187e-05 2.5249957e-05 -388.67363 0 1444900 -388.67363 -388.67363 -6.1853097e-07 6.364677e-06 -2.3209331e-06 -5.8993368e-06 -388.67363 0 1445000 -388.67363 -388.67363 -9.2248748e-09 -8.7868349e-09 -9.4506253e-09 -9.4371641e-09 -388.67363 0 1445026 -388.67363 -388.67363 1.6217772e-09 2.8574962e-10 1.2673498e-09 3.3122322e-09 -388.67363 0 Loop time of 0.561434 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673591193 -388.673631416 -388.673631416 Force two-norm initial, final = 0.0722272 8.6485e-12 Force max component initial, final = 0.0505632 4.00342e-12 Final line search alpha, max atom move = 1 4.00342e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48082 | 0.48082 | 0.48082 | 0.0 | 85.64 Neigh | 0.0045443 | 0.0045443 | 0.0045443 | 0.0 | 0.81 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 3.35 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.13 Other | | 0.0564 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1445026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445026 -388.68979 -388.68979 -23.101758 -5.0914918 8.01391 -72.227693 -388.68979 0 1445100 -388.69002 -388.69002 -0.14404724 -0.28105467 -0.0026286305 -0.14845844 -388.69002 0 1445200 -388.69003 -388.69003 0.019745621 -0.052367926 0.070290459 0.04131433 -388.69003 0 1445300 -388.69003 -388.69003 0.00046010559 0.0002051298 0.00067546915 0.00049971781 -388.69003 0 1445400 -388.69003 -388.69003 -4.6817551e-07 2.6187008e-05 4.3281203e-05 -7.0872738e-05 -388.69003 0 1445500 -388.69003 -388.69003 -1.3916805e-07 -1.4562933e-07 -1.2027002e-07 -1.5160479e-07 -388.69003 0 1445600 -388.69003 -388.69003 6.4912506e-09 7.470014e-09 3.8385232e-09 8.1652148e-09 -388.69003 0 1445622 -388.69003 -388.69003 7.2015093e-09 8.9896565e-09 6.032618e-09 6.5822535e-09 -388.69003 0 Loop time of 0.464973 on 1 procs for 596 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 = -388.689788178 -388.690025764 -388.690025764 Force two-norm initial, final = 0.0952167 1.66414e-11 Force max component initial, final = 0.0873077 1.08651e-11 Final line search alpha, max atom move = 1 1.08651e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38509 | 0.38509 | 0.38509 | 0.0 | 82.82 Neigh | 0.01722 | 0.01722 | 0.01722 | 0.0 | 3.70 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 3.42 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.04607 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1445622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445622 -388.71811 -388.71811 -53.531581 -59.191261 39.077195 -140.48068 -388.71811 0 1445700 -388.71883 -388.71883 14.838354 19.428797 14.613997 10.472269 -388.71883 0 1445800 -388.71886 -388.71886 -6.7178128 -7.1691003 -12.46533 -0.51900845 -388.71886 0 1445900 -388.71887 -388.71887 2.3254816 0.69425157 0.72368399 5.5585091 -388.71887 0 1446000 -388.71887 -388.71887 0.06822202 -0.40655981 -0.75202795 1.3632538 -388.71887 0 1446100 -388.71887 -388.71887 -0.13465076 -0.15611416 -0.1343852 -0.11345293 -388.71887 0 1446200 -388.71887 -388.71887 -0.0031427016 0.0012852423 -0.0066855814 -0.0040277658 -388.71887 0 1446300 -388.71887 -388.71887 -0.0073946305 -0.033595445 0.021731707 -0.010320154 -388.71887 0 1446400 -388.71887 -388.71887 0.00092429769 0.0012166916 0.00018738007 0.0013688215 -388.71887 0 1446500 -388.71887 -388.71887 -5.2684282e-07 -4.4395625e-07 -6.1749297e-07 -5.1907923e-07 -388.71887 0 1446600 -388.71887 -388.71887 1.8081678e-09 -1.8271064e-08 6.6609729e-09 1.7034594e-08 -388.71887 0 1446618 -388.71887 -388.71887 -8.0250714e-10 9.4701914e-11 2.3556276e-09 -4.8578509e-09 -388.71887 0 Loop time of 0.79456 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 = -388.718114263 -388.718869063 -388.718869063 Force two-norm initial, final = 0.203536 7.46603e-12 Force max component initial, final = 0.169788 5.87158e-12 Final line search alpha, max atom move = 1 5.87158e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61267 | 0.61267 | 0.61267 | 0.0 | 77.11 Neigh | 0.081013 | 0.081013 | 0.081013 | 0.0 | 10.20 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 3.62 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.12 Other | | 0.07099 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 208 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 : 1446618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446618 -388.75315 -388.75315 -93.331044 -138.01691 58.122852 -200.09908 -388.75315 0 1446700 -388.75439 -388.75439 -2.3029224 17.558964 -20.750312 -3.7174195 -388.75439 0 1446800 -388.7544 -388.7544 -0.14247355 -0.11582017 -0.2872873 -0.024313167 -388.7544 0 1446900 -388.7544 -388.7544 -0.39404795 -0.45786996 -0.43067931 -0.29359457 -388.7544 0 1446953 -388.7544 -388.7544 0.088082257 0.056143899 0.068166864 0.13993601 -388.7544 0 Loop time of 0.291582 on 1 procs for 335 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.753146591 -388.754399704 -388.754399704 Force two-norm initial, final = 0.317207 0.000264818 Force max component initial, final = 0.241796 0.000169101 Final line search alpha, max atom move = 1 0.000169101 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23043 | 0.23043 | 0.23043 | 0.0 | 79.03 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 7.56 Comm | 0.010271 | 0.010271 | 0.010271 | 0.0 | 3.52 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.11 Other | | 0.02846 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446953 -388.79338 -388.79338 -173.06622 -221.64462 36.659527 -334.21356 -388.79338 0 1447000 -388.79583 -388.79583 27.75045 33.874891 27.214811 22.161649 -388.79583 0 1447100 -388.79594 -388.79594 -10.732191 -8.0877203 -13.920296 -10.188557 -388.79594 0 1447200 -388.79594 -388.79594 -0.064978095 -0.10293804 -0.045766428 -0.046229814 -388.79594 0 1447300 -388.79594 -388.79594 -0.19882775 -0.4917908 -0.179536 0.074843555 -388.79594 0 1447400 -388.79594 -388.79594 -0.0057220844 -0.054760269 0.10093982 -0.063345805 -388.79594 0 1447500 -388.79594 -388.79594 -0.00048859716 -0.00050062411 -0.00034847748 -0.00061668989 -388.79594 0 1447545 -388.79594 -388.79594 5.3772277e-05 -0.00012448666 0.00031772139 -3.1917892e-05 -388.79594 0 Loop time of 0.471599 on 1 procs for 592 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 = -388.793382927 -388.795937374 -388.795937374 Force two-norm initial, final = 0.503613 4.17188e-07 Force max component initial, final = 0.403757 3.83583e-07 Final line search alpha, max atom move = 1 3.83583e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37728 | 0.37728 | 0.37728 | 0.0 | 80.00 Neigh | 0.032372 | 0.032372 | 0.032372 | 0.0 | 6.86 Comm | 0.01658 | 0.01658 | 0.01658 | 0.0 | 3.52 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04468 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447545 -388.84473 -388.84473 -251.27168 -249.64455 -0.15965384 -504.01083 -388.84473 0 1447600 -388.84927 -388.84927 61.68361 39.023639 59.796901 86.23029 -388.84927 0 1447700 -388.84947 -388.84947 -2.2387593 -0.51072895 -5.9195457 -0.28600332 -388.84947 0 1447800 -388.84947 -388.84947 -0.60023873 -1.7766517 0.35874317 -0.38280765 -388.84947 0 1447900 -388.84947 -388.84947 -0.16283008 -0.12952083 -0.23045877 -0.12851064 -388.84947 0 1448000 -388.84947 -388.84947 0.0070119503 0.0147492 0.00788483 -0.0015981785 -388.84947 0 1448100 -388.84947 -388.84947 2.6363014e-06 3.8772418e-06 -1.611569e-06 5.6432313e-06 -388.84947 0 1448200 -388.84947 -388.84947 1.5668365e-08 1.9280967e-07 -2.2204083e-07 7.6236259e-08 -388.84947 0 1448300 -388.84947 -388.84947 1.6516762e-08 1.4891682e-08 1.8895227e-08 1.5763376e-08 -388.84947 0 1448400 -388.84947 -388.84947 3.1717256e-09 2.6553465e-09 4.5281565e-09 2.3316738e-09 -388.84947 0 Loop time of 0.668872 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.844732538 -388.849469568 -388.849469568 Force two-norm initial, final = 0.699826 6.98865e-12 Force max component initial, final = 0.60863 5.46338e-12 Final line search alpha, max atom move = 1 5.46338e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55461 | 0.55461 | 0.55461 | 0.0 | 82.92 Neigh | 0.024225 | 0.024225 | 0.024225 | 0.0 | 3.62 Comm | 0.022992 | 0.022992 | 0.022992 | 0.0 | 3.44 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.06605 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448400 -388.91425 -388.91425 -276.57699 -179.46109 -23.369648 -626.90022 -388.91425 0 1448500 -388.92069 -388.92069 -6.2087137 -4.0075075 -9.2902095 -5.3284242 -388.92069 0 1448600 -388.9207 -388.9207 0.80654916 0.3573828 -1.068875 3.1311397 -388.9207 0 1448700 -388.9207 -388.9207 0.28567601 -0.55251357 0.1146204 1.2949212 -388.9207 0 1448800 -388.9207 -388.9207 0.084729756 0.11946479 0.13739384 -0.0026693661 -388.9207 0 1448900 -388.9207 -388.9207 0.099306424 0.1042693 0.10005844 0.093591537 -388.9207 0 1449000 -388.9207 -388.9207 0.0040966665 0.0042749519 0.0022914535 0.0057235939 -388.9207 0 1449100 -388.9207 -388.9207 0.00013404371 0.00016621598 3.0396856e-06 0.00023287546 -388.9207 0 1449200 -388.9207 -388.9207 -8.5995719e-09 3.9603108e-09 6.7931308e-09 -3.6552157e-08 -388.9207 0 1449289 -388.9207 -388.9207 6.3687947e-09 1.9915855e-09 -2.6351336e-09 1.9749932e-08 -388.9207 0 Loop time of 0.709565 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.914250145 -388.920703317 -388.920703317 Force two-norm initial, final = 0.813477 4.18258e-11 Force max component initial, final = 0.756573 2.38388e-11 Final line search alpha, max atom move = 1 2.38388e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59137 | 0.59137 | 0.59137 | 0.0 | 83.34 Neigh | 0.021751 | 0.021751 | 0.021751 | 0.0 | 3.07 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 3.44 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.13 Other | | 0.07095 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449289 -389.00169 -389.00169 -249.90759 -68.595044 -15.671588 -665.45613 -389.00169 0 1449300 -389.007 -389.007 43.3584 53.177672 39.852895 37.044635 -389.007 0 1449400 -389.00847 -389.00847 4.8524291 27.330654 5.4706863 -18.244053 -389.00847 0 1449500 -389.00848 -389.00848 -0.72864415 -0.81052869 -1.1602023 -0.21520146 -389.00848 0 1449600 -389.00848 -389.00848 0.025542282 -0.055100493 -0.010298286 0.14202563 -389.00848 0 1449700 -389.00848 -389.00848 4.2622649e-05 -0.00055017476 -0.00044210753 0.0011201502 -389.00848 0 1449800 -389.00848 -389.00848 -6.385884e-05 -6.6808841e-05 -7.2618389e-05 -5.2149291e-05 -389.00848 0 1449824 -389.00848 -389.00848 1.6893785e-07 -1.5587455e-06 -8.9500301e-07 2.9605621e-06 -389.00848 0 Loop time of 0.45023 on 1 procs for 535 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 = -389.001685652 -389.008483149 -389.008483149 Force two-norm initial, final = 0.839062 4.8407e-09 Force max component initial, final = 0.802605 3.57172e-09 Final line search alpha, max atom move = 1 3.57172e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34934 | 0.34934 | 0.34934 | 0.0 | 77.59 Neigh | 0.042483 | 0.042483 | 0.042483 | 0.0 | 9.44 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 3.62 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.11 Other | | 0.04147 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449824 -389.099 -389.099 -182.84878 34.754022 23.363791 -606.66416 -389.099 0 1449900 -389.10436 -389.10436 7.8326805 5.4686049 10.828122 7.2013144 -389.10436 0 1450000 -389.10438 -389.10438 -15.613423 -18.850557 -9.2060783 -18.783633 -389.10438 0 1450100 -389.1044 -389.1044 6.5351799 8.0422791 6.3616567 5.2016037 -389.1044 0 1450200 -389.1044 -389.1044 -0.0050595028 -0.011104627 -0.017221033 0.013147151 -389.1044 0 1450300 -389.1044 -389.1044 -0.079730822 -0.097883083 -0.072783289 -0.068526092 -389.1044 0 1450400 -389.1044 -389.1044 -0.0004033027 -0.00041717028 -0.0003310666 -0.00046167121 -389.1044 0 1450500 -389.1044 -389.1044 -3.6113178e-07 -5.6221117e-06 8.2152355e-06 -3.6765192e-06 -389.1044 0 1450600 -389.1044 -389.1044 1.3079932e-08 1.1352743e-08 3.8877526e-08 -1.0990475e-08 -389.1044 0 1450700 -389.1044 -389.1044 3.617439e-08 1.5493065e-08 5.3427057e-08 3.9603047e-08 -389.1044 0 1450800 -389.1044 -389.1044 1.3823822e-08 8.2399785e-09 1.8882625e-08 1.4348861e-08 -389.1044 0 1450803 -389.1044 -389.1044 -1.7127691e-08 -1.5578614e-08 -1.6439792e-08 -1.9364668e-08 -389.1044 0 Loop time of 0.780777 on 1 procs for 979 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 = -389.098997139 -389.104402524 -389.104402524 Force two-norm initial, final = 0.76649 4.10459e-11 Force max component initial, final = 0.731341 2.33532e-11 Final line search alpha, max atom move = 1 2.33532e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63791 | 0.63791 | 0.63791 | 0.0 | 81.70 Neigh | 0.035624 | 0.035624 | 0.035624 | 0.0 | 4.56 Comm | 0.026819 | 0.026819 | 0.026819 | 0.0 | 3.43 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.12 Other | | 0.0792 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1450803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450803 -389.19353 -389.19353 -153.44745 61.998269 23.12953 -545.47014 -389.19353 0 1450900 -389.1976 -389.1976 7.5362043 12.863368 4.4672173 5.2780277 -389.1976 0 1451000 -389.19765 -389.19765 2.2097508 1.2114978 4.853281 0.56447353 -389.19765 0 1451100 -389.19771 -389.19771 -0.59534353 0.25039208 -2.9781491 0.94172642 -389.19771 0 1451200 -389.19772 -389.19772 -0.17875488 -0.28976188 -0.045738194 -0.20076457 -389.19772 0 1451300 -389.19772 -389.19772 -0.0027231538 0.0090497927 -0.037268351 0.020049097 -389.19772 0 1451400 -389.19772 -389.19772 -5.6276652e-05 -7.662535e-05 -3.4816397e-05 -5.7388209e-05 -389.19772 0 1451417 -389.19772 -389.19772 1.6121228e-05 4.8185887e-05 1.1034274e-05 -1.0856477e-05 -389.19772 0 Loop time of 0.536009 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193533215 -389.197718954 -389.197718954 Force two-norm initial, final = 0.692295 1.53742e-07 Force max component initial, final = 0.657377 5.80422e-08 Final line search alpha, max atom move = 1 5.80422e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40109 | 0.40109 | 0.40109 | 0.0 | 74.83 Neigh | 0.066856 | 0.066856 | 0.066856 | 0.0 | 12.47 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 3.57 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.04816 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 162 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 : 1451417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451417 -389.27742 -389.27742 -170.62453 21.378628 -9.2406378 -524.01159 -389.27742 0 1451500 -389.281 -389.281 -12.897039 -9.6471621 -12.545138 -16.498817 -389.281 0 1451600 -389.28103 -389.28103 -0.12501481 -1.2479966 0.74881691 0.1241353 -389.28103 0 1451700 -389.28103 -389.28103 0.0019814616 0.0093292957 0.0097017438 -0.013086655 -389.28103 0 1451800 -389.28103 -389.28103 0.011995093 -0.050326595 0.064623691 0.021688182 -389.28103 0 1451900 -389.28103 -389.28103 -1.5409663e-05 -0.00011907163 -3.576248e-05 0.00010860512 -389.28103 0 1451959 -389.28103 -389.28103 -1.7752693e-06 -1.9102992e-06 -1.5390239e-06 -1.8764848e-06 -389.28103 0 Loop time of 0.445738 on 1 procs for 542 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 = -389.277416746 -389.281028493 -389.281028493 Force two-norm initial, final = 0.657636 4.2385e-09 Force max component initial, final = 0.631377 2.30054e-09 Final line search alpha, max atom move = 1 2.30054e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3504 | 0.3504 | 0.3504 | 0.0 | 78.61 Neigh | 0.037064 | 0.037064 | 0.037064 | 0.0 | 8.32 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 3.46 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.11 Other | | 0.04224 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451959 -389.34676 -389.34676 -193.52196 -36.901215 -40.589641 -503.07501 -389.34676 0 1452000 -389.3495 -389.3495 25.063958 -11.538681 39.455997 47.274559 -389.3495 0 1452100 -389.34987 -389.34987 -0.067307674 -0.85940968 -0.21949285 0.87697951 -389.34987 0 1452200 -389.34987 -389.34987 0.71151699 0.66971166 1.3657733 0.099066024 -389.34987 0 1452300 -389.34987 -389.34987 -0.0085886104 -0.011567044 0.029949307 -0.044148094 -389.34987 0 1452400 -389.34987 -389.34987 -0.010246565 -0.012927224 -0.0070420737 -0.010770399 -389.34987 0 1452500 -389.34987 -389.34987 -0.00050159804 -0.001374781 -8.6687658e-05 -4.3325467e-05 -389.34987 0 1452600 -389.34987 -389.34987 -1.5482564e-05 -1.68812e-05 -2.2097666e-05 -7.4688247e-06 -389.34987 0 1452700 -389.34987 -389.34987 3.9159962e-06 5.7568103e-06 5.8058021e-06 1.8537625e-07 -389.34987 0 1452775 -389.34987 -389.34987 5.2564984e-09 -1.8563017e-07 1.0307166e-07 9.8328007e-08 -389.34987 0 Loop time of 0.658114 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346764643 -389.349868048 -389.349868048 Force two-norm initial, final = 0.630021 2.91218e-10 Force max component initial, final = 0.606005 2.23501e-10 Final line search alpha, max atom move = 1 2.23501e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53903 | 0.53903 | 0.53903 | 0.0 | 81.91 Neigh | 0.030222 | 0.030222 | 0.030222 | 0.0 | 4.59 Comm | 0.02208 | 0.02208 | 0.02208 | 0.0 | 3.36 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.06578 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1452775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452775 -389.39854 -389.39854 -201.69526 -91.872188 -67.61615 -445.59745 -389.39854 0 1452800 -389.40057 -389.40057 -1.8777176 0.66394295 1.2899646 -7.5870604 -389.40057 0 1452900 -389.40083 -389.40083 -14.257954 -8.2406382 -13.977592 -20.555631 -389.40083 0 1453000 -389.40084 -389.40084 -0.40932685 -0.114532 -0.62073219 -0.49271636 -389.40084 0 1453100 -389.40084 -389.40084 -0.10106225 -0.31897523 -0.026335416 0.042123878 -389.40084 0 1453200 -389.40084 -389.40084 0.012158065 0.0345917 -0.0078371224 0.0097196179 -389.40084 0 1453300 -389.40084 -389.40084 0.00013854342 0.00012206931 -0.00016176031 0.00045532127 -389.40084 0 1453340 -389.40084 -389.40084 7.0568471e-05 7.4529053e-05 6.887149e-05 6.830487e-05 -389.40084 0 Loop time of 0.452132 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398541469 -389.40083737 -389.40083737 Force two-norm initial, final = 0.568349 2.02239e-07 Force max component initial, final = 0.536618 8.97138e-08 Final line search alpha, max atom move = 1 8.97138e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35232 | 0.35232 | 0.35232 | 0.0 | 77.92 Neigh | 0.041118 | 0.041118 | 0.041118 | 0.0 | 9.09 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 3.51 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.11 Other | | 0.04218 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 102 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 : 1453340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453340 -389.4296 -389.4296 -177.49067 -132.83885 -86.891459 -312.74169 -389.4296 0 1453400 -389.43061 -389.43061 -0.09671819 -0.070342457 -0.69571144 0.47589932 -389.43061 0 1453500 -389.43064 -389.43064 -0.17363417 -0.26670781 -0.14374984 -0.11044485 -389.43064 0 1453600 -389.43064 -389.43064 -0.16718589 0.053276409 -0.68440706 0.12957297 -389.43064 0 1453700 -389.43064 -389.43064 -0.059615587 -0.063860085 -0.061289182 -0.053697495 -389.43064 0 1453800 -389.43064 -389.43064 -0.0020224744 -0.0018694916 -0.001625696 -0.0025722356 -389.43064 0 1453900 -389.43064 -389.43064 -5.5759545e-05 -5.3895753e-05 -5.5176433e-05 -5.8206449e-05 -389.43064 0 1453910 -389.43064 -389.43064 1.1630239e-07 1.0023577e-07 3.8875996e-07 -1.4008854e-07 -389.43064 0 Loop time of 0.451089 on 1 procs for 570 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 = -389.429597608 -389.430643803 -389.430643803 Force two-norm initial, final = 0.429976 3.87096e-09 Force max component initial, final = 0.376512 9.5488e-10 Final line search alpha, max atom move = 1 9.5488e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36145 | 0.36145 | 0.36145 | 0.0 | 80.13 Neigh | 0.029882 | 0.029882 | 0.029882 | 0.0 | 6.62 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.45 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.12 Other | | 0.04357 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453910 -389.43652 -389.43652 -96.809905 -144.0864 -78.089059 -68.254259 -389.43652 0 1454000 -389.43655 -389.43655 -0.036970552 -0.0037748224 -0.077068598 -0.030068235 -389.43655 0 1454100 -389.43655 -389.43655 -0.063240307 -0.074975222 -0.054204467 -0.060541232 -389.43655 0 1454200 -389.43655 -389.43655 -0.001765005 0.0054187831 -0.01112645 0.00041265223 -389.43655 0 1454300 -389.43655 -389.43655 -2.9856878e-06 -5.0609699e-05 -7.1380563e-05 0.0001130332 -389.43655 0 1454400 -389.43655 -389.43655 -7.3025796e-07 -7.646703e-07 -7.2705511e-07 -6.9904847e-07 -389.43655 0 1454500 -389.43655 -389.43655 1.6576467e-08 1.6940559e-08 1.3102717e-08 1.9686126e-08 -389.43655 0 1454600 -389.43655 -389.43655 3.8311552e-09 2.4038735e-09 6.3741284e-09 2.7154638e-09 -389.43655 0 1454604 -389.43655 -389.43655 2.9418751e-09 3.5541637e-09 -3.7525779e-10 5.6467193e-09 -389.43655 0 Loop time of 0.50047 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4365176 -389.436548593 -389.436548593 Force two-norm initial, final = 0.213816 1.36577e-11 Force max component initial, final = 0.173423 6.79556e-12 Final line search alpha, max atom move = 1 6.79556e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42674 | 0.42674 | 0.42674 | 0.0 | 85.27 Neigh | 0.0065055 | 0.0065055 | 0.0065055 | 0.0 | 1.30 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 3.20 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.12 Other | | 0.05047 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1454604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454604 -389.41824 -389.41824 -8.2875193 -121.94133 -43.317199 140.39597 -389.41824 0 1454700 -389.41863 -389.41863 -0.56080536 -0.50348541 -0.61371725 -0.56521342 -389.41863 0 1454800 -389.41863 -389.41863 -0.0028833259 -0.027743346 0.013704884 0.0053884847 -389.41863 0 1454900 -389.41863 -389.41863 -3.1676322e-05 0.00048987804 -0.00015993208 -0.00042497493 -389.41863 0 1455000 -389.41863 -389.41863 -8.8871742e-07 -1.0351031e-05 -1.3448666e-05 2.1133544e-05 -389.41863 0 1455100 -389.41863 -389.41863 -4.8465583e-08 -4.9777132e-08 -5.8579014e-08 -3.7040602e-08 -389.41863 0 1455200 -389.41863 -389.41863 1.6043096e-08 2.7591579e-08 1.8919379e-08 1.6183283e-09 -389.41863 0 1455285 -389.41863 -389.41863 -1.1513201e-09 -1.9573596e-09 -1.1015225e-09 -3.9507817e-10 -389.41863 0 Loop time of 0.528717 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41824442 -389.418627134 -389.418627134 Force two-norm initial, final = 0.238833 3.26715e-12 Force max component initial, final = 0.168961 2.35604e-12 Final line search alpha, max atom move = 1 2.35604e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44964 | 0.44964 | 0.44964 | 0.0 | 85.04 Neigh | 0.0069585 | 0.0069585 | 0.0069585 | 0.0 | 1.32 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 3.21 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.13 Other | | 0.05432 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1455285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455285 -389.38014 -389.38014 81.261553 -51.207314 5.8248988 289.16707 -389.38014 0 1455300 -389.38126 -389.38126 -8.8369208 -18.890472 -1.7807119 -5.8395783 -389.38126 0 1455400 -389.38141 -389.38141 0.26264452 0.46933386 -0.69829389 1.0168936 -389.38141 0 1455500 -389.38141 -389.38141 0.21624714 0.16769364 0.17889695 0.30215083 -389.38141 0 1455600 -389.38141 -389.38141 0.0804395 0.049800706 0.12464574 0.066872048 -389.38141 0 1455700 -389.38141 -389.38141 0.016992115 -0.01619989 -0.11732806 0.18450429 -389.38141 0 1455800 -389.38141 -389.38141 0.024460681 0.0235154 0.024141924 0.025724719 -389.38141 0 1455900 -389.38141 -389.38141 0.025519143 0.031658512 0.022012657 0.022886261 -389.38141 0 1455910 -389.38141 -389.38141 0.00050513781 -0.00039992306 0.0023297135 -0.00041437699 -389.38141 0 Loop time of 0.480243 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380140209 -389.381411638 -389.381411638 Force two-norm initial, final = 0.37368 8.66986e-06 Force max component initial, final = 0.347998 2.80409e-06 Final line search alpha, max atom move = 1 2.80409e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39548 | 0.39548 | 0.39548 | 0.0 | 82.35 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 3.99 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 3.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04845 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1455910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455910 -389.32877 -389.32877 114.8491 -6.7470523 21.499003 329.79534 -389.32877 0 1456000 -389.33054 -389.33054 -0.5562111 -0.77149233 -0.4402585 -0.45688247 -389.33054 0 1456100 -389.33054 -389.33054 -0.031585743 0.53769973 -0.70848156 0.076024598 -389.33054 0 1456200 -389.33054 -389.33054 -0.0010979083 -0.0014486546 -0.00031737562 -0.0015276948 -389.33054 0 1456300 -389.33054 -389.33054 5.7804563e-06 2.843173e-07 4.3553505e-06 1.2701701e-05 -389.33054 0 1456400 -389.33054 -389.33054 -1.5318183e-08 -7.4098631e-08 -8.6519638e-08 1.1466372e-07 -389.33054 0 1456407 -389.33054 -389.33054 4.4240436e-09 9.6239707e-10 6.3020921e-09 6.0076417e-09 -389.33054 0 Loop time of 0.389482 on 1 procs for 497 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 = -389.328769002 -389.330541687 -389.330541687 Force two-norm initial, final = 0.425472 2.14385e-11 Force max component initial, final = 0.396933 7.58643e-12 Final line search alpha, max atom move = 1 7.58643e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32033 | 0.32033 | 0.32033 | 0.0 | 82.24 Neigh | 0.016769 | 0.016769 | 0.016769 | 0.0 | 4.31 Comm | 0.012833 | 0.012833 | 0.012833 | 0.0 | 3.29 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.12 Other | | 0.03896 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1456407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456407 -389.26882 -389.26882 98.945699 -20.973267 6.8220103 310.98835 -389.26882 0 1456500 -389.27066 -389.27066 0.41153677 -2.0562765 2.1097799 1.1811069 -389.27066 0 1456600 -389.27067 -389.27067 0.71883733 0.23900763 1.7592266 0.15827772 -389.27067 0 1456700 -389.27067 -389.27067 0.051916589 0.79528448 -0.59868353 -0.04085118 -389.27067 0 1456800 -389.27067 -389.27067 -0.12037594 0.079790465 -0.36144474 -0.079473551 -389.27067 0 1456900 -389.27067 -389.27067 -0.0032640086 -0.0029780759 -0.0028460665 -0.0039678836 -389.27067 0 1456995 -389.27067 -389.27067 0.00031217055 -0.0025860237 0.001175577 0.0023469584 -389.27067 0 Loop time of 0.465495 on 1 procs for 588 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 = -389.268815798 -389.270670235 -389.270670235 Force two-norm initial, final = 0.407927 4.52755e-06 Force max component initial, final = 0.374349 3.11355e-06 Final line search alpha, max atom move = 1 3.11355e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37779 | 0.37779 | 0.37779 | 0.0 | 81.16 Neigh | 0.025969 | 0.025969 | 0.025969 | 0.0 | 5.58 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 3.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.13 Other | | 0.04548 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456995 -389.32696 -389.32696 -113.62756 -4.7185263 -39.984302 -296.17987 -389.32696 0 1457000 -389.32811 -389.32811 14.406334 -30.643196 12.325421 61.536777 -389.32811 0 1457100 -389.32844 -389.32844 0.11616619 -10.158944 10.821423 -0.31398084 -389.32844 0 1457200 -389.32845 -389.32845 0.12665654 0.19876909 0.19698803 -0.015787502 -389.32845 0 1457300 -389.32845 -389.32845 -0.00051756831 -0.013885166 -0.046234585 0.058567046 -389.32845 0 1457400 -389.32845 -389.32845 0.0019918132 0.0020652427 0.0019900136 0.0019201832 -389.32845 0 1457500 -389.32845 -389.32845 9.7610774e-09 1.8484983e-08 9.0283165e-09 1.7699325e-09 -389.32845 0 1457600 -389.32845 -389.32845 6.9098052e-08 5.7038209e-08 1.059183e-07 4.4337648e-08 -389.32845 0 1457622 -389.32845 -389.32845 5.8185913e-08 8.864804e-08 3.171876e-08 5.4190938e-08 -389.32845 0 Loop time of 0.557858 on 1 procs for 627 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 = -389.326960844 -389.328446516 -389.328446516 Force two-norm initial, final = 0.384449 1.30987e-10 Force max component initial, final = 0.356565 1.06699e-10 Final line search alpha, max atom move = 1 1.06699e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45784 | 0.45784 | 0.45784 | 0.0 | 82.07 Neigh | 0.022752 | 0.022752 | 0.022752 | 0.0 | 4.08 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 3.33 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05785 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457622 -389.26769 -389.26769 102.0296 -24.907394 31.791983 299.20421 -389.26769 0 1457700 -389.26925 -389.26925 -3.1687592 -4.0189877 -5.2976777 -0.18961229 -389.26925 0 1457800 -389.26925 -389.26925 -0.61958489 -1.3933643 -1.0299852 0.56459484 -389.26925 0 1457900 -389.26925 -389.26925 -0.0038721486 0.0085861162 -0.096785411 0.076582849 -389.26925 0 1458000 -389.26925 -389.26925 0.0033403897 0.063469544 -0.032783227 -0.020665148 -389.26925 0 1458040 -389.26925 -389.26925 0.0043602091 0.00041137176 -0.01153507 0.024204326 -389.26925 0 Loop time of 0.338115 on 1 procs for 418 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 = -389.267693837 -389.269254468 -389.269254468 Force two-norm initial, final = 0.391349 3.42793e-05 Force max component initial, final = 0.360157 2.91312e-05 Final line search alpha, max atom move = 1 2.91312e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.273 | 0.273 | 0.273 | 0.0 | 80.74 Neigh | 0.020052 | 0.020052 | 0.020052 | 0.0 | 5.93 Comm | 0.011435 | 0.011435 | 0.011435 | 0.0 | 3.38 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.03316 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1458040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458040 -389.21053 -389.21053 147.39935 74.85153 13.74651 353.6 -389.21053 0 1458100 -389.21218 -389.21218 -0.059777221 19.861435 -5.9059439 -14.134823 -389.21218 0 1458200 -389.21221 -389.21221 -1.2703931 -3.1199995 0.91886126 -1.6100411 -389.21221 0 1458300 -389.21221 -389.21221 -0.52465354 -0.13046761 -1.2695689 -0.17392412 -389.21221 0 1458400 -389.21221 -389.21221 -1.9982026 -2.6937401 -3.4876387 0.18677096 -389.21221 0 1458500 -389.21221 -389.21221 0.092733892 0.099467033 0.052991613 0.12574303 -389.21221 0 1458600 -389.21221 -389.21221 2.159816e-05 4.1866623e-05 0.00014588953 -0.00012296167 -389.21221 0 1458700 -389.21221 -389.21221 1.1426039e-05 6.9325482e-06 1.1349422e-05 1.5996146e-05 -389.21221 0 1458800 -389.21221 -389.21221 5.781525e-08 8.7719394e-08 8.3636506e-08 2.0898501e-09 -389.21221 0 1458900 -389.21221 -389.21221 -6.3585783e-09 3.4625164e-10 -1.5075545e-08 -4.3464416e-09 -389.21221 0 1458930 -389.21221 -389.21221 -2.1425895e-09 -3.6627553e-09 -3.9423101e-10 -2.3707822e-09 -389.21221 0 Loop time of 0.688521 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210533632 -389.212213587 -389.212213587 Force two-norm initial, final = 0.457703 6.92048e-12 Force max component initial, final = 0.425685 4.41001e-12 Final line search alpha, max atom move = 1 4.41001e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57428 | 0.57428 | 0.57428 | 0.0 | 83.41 Neigh | 0.022189 | 0.022189 | 0.022189 | 0.0 | 3.22 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 3.31 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.12 Other | | 0.06823 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 53 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 : 1458930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458930 -389.16135 -389.16135 162.44076 126.01388 -1.0702759 362.37867 -389.16135 0 1459000 -389.16264 -389.16264 1.8000391 2.9112368 -0.71391345 3.202794 -389.16264 0 1459100 -389.16265 -389.16265 0.21710189 0.75518439 0.44168854 -0.54556725 -389.16265 0 1459200 -389.16265 -389.16265 0.39402851 0.092380197 0.48377451 0.60593083 -389.16265 0 1459300 -389.16265 -389.16265 -0.013323333 -0.023574664 0.012055663 -0.028450997 -389.16265 0 1459349 -389.16265 -389.16265 -0.0016884478 -0.0030860636 -0.001127159 -0.00085212087 -389.16265 0 Loop time of 0.317954 on 1 procs for 419 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 = -389.161351097 -389.162653671 -389.162653671 Force two-norm initial, final = 0.475112 8.9286e-06 Force max component initial, final = 0.436337 3.71623e-06 Final line search alpha, max atom move = 1 3.71623e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25507 | 0.25507 | 0.25507 | 0.0 | 80.22 Neigh | 0.022459 | 0.022459 | 0.022459 | 0.0 | 7.06 Comm | 0.010779 | 0.010779 | 0.010779 | 0.0 | 3.39 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.11 Other | | 0.02922 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1459349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459349 -389.12271 -389.12271 153.14078 119.34686 2.9061478 337.16932 -389.12271 0 1459400 -389.12353 -389.12353 9.7472237 10.181818 23.544974 -4.4851211 -389.12353 0 1459500 -389.12355 -389.12355 -0.91000771 -0.86429626 -0.70673394 -1.1589929 -389.12355 0 1459600 -389.12355 -389.12355 0.59557061 0.7369375 0.28133126 0.76844307 -389.12355 0 1459700 -389.12355 -389.12355 0.164936 0.24425787 0.0962049 0.15434524 -389.12355 0 1459800 -389.12355 -389.12355 0.0022706944 0.0081970699 0.019190232 -0.020575219 -389.12355 0 1459900 -389.12355 -389.12355 0.0010162758 0.0010327997 0.0011116556 0.00090437217 -389.12355 0 1460000 -389.12355 -389.12355 6.6478585e-07 2.2169414e-06 1.4214655e-07 -3.6473042e-07 -389.12355 0 1460100 -389.12355 -389.12355 1.4033856e-08 4.5003297e-09 -1.4321579e-09 3.9033397e-08 -389.12355 0 1460200 -389.12355 -389.12355 -2.6663729e-09 2.0369389e-09 -1.4941715e-08 4.9056577e-09 -389.12355 0 1460202 -389.12355 -389.12355 -9.2264401e-10 -2.9963709e-11 -2.4426414e-09 -2.9532694e-10 -389.12355 0 Loop time of 0.663018 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122714994 -389.123554742 -389.123554742 Force two-norm initial, final = 0.437329 7.04308e-12 Force max component initial, final = 0.406071 2.94302e-12 Final line search alpha, max atom move = 1 2.94302e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54958 | 0.54958 | 0.54958 | 0.0 | 82.89 Neigh | 0.024497 | 0.024497 | 0.024497 | 0.0 | 3.69 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 3.29 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.06609 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1460202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460202 -389.09615 -389.09615 155.56771 121.38686 17.537228 327.77904 -389.09615 0 1460300 -389.09675 -389.09675 -1.6680908 -3.6650438 -7.4613686 6.1221401 -389.09675 0 1460400 -389.09677 -389.09677 -2.2308448 -1.8434716 -2.4371544 -2.4119083 -389.09677 0 1460500 -389.09677 -389.09677 0.072372758 0.090343814 0.076958451 0.04981601 -389.09677 0 1460600 -389.09677 -389.09677 0.03414606 0.035291162 0.0062499685 0.06089705 -389.09677 0 1460671 -389.09677 -389.09677 -0.0027605208 -0.0030653618 -0.0033648088 -0.0018513917 -389.09677 0 Loop time of 0.400446 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096148891 -389.096773138 -389.096773138 Force two-norm initial, final = 0.425128 5.92761e-06 Force max component initial, final = 0.394844 4.05479e-06 Final line search alpha, max atom move = 1 4.05479e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30166 | 0.30166 | 0.30166 | 0.0 | 75.33 Neigh | 0.048201 | 0.048201 | 0.048201 | 0.0 | 12.04 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 3.57 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.11 Other | | 0.03578 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1460671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460671 -389.07997 -389.07997 157.38672 104.21124 27.373965 340.57494 -389.07997 0 1460700 -389.0805 -389.0805 11.688899 -16.310224 23.76496 27.611961 -389.0805 0 1460800 -389.08057 -389.08057 1.3934866 -0.66070826 2.4770118 2.3641563 -389.08057 0 1460900 -389.08057 -389.08057 0.29761548 1.5294686 0.57477075 -1.2113929 -389.08057 0 1461000 -389.08057 -389.08057 0.55851646 1.0951064 -0.065833973 0.64627695 -389.08057 0 1461100 -389.08057 -389.08057 -0.014524213 0.066071889 -0.062060418 -0.047584109 -389.08057 0 1461200 -389.08057 -389.08057 -0.00028221363 -0.00026362629 0.0015889396 -0.0021719542 -389.08057 0 1461300 -389.08057 -389.08057 -2.9591674e-06 -8.897038e-07 9.1391046e-06 -1.7126903e-05 -389.08057 0 1461400 -389.08057 -389.08057 7.3029001e-07 1.6502519e-07 1.5288641e-06 4.9698071e-07 -389.08057 0 1461500 -389.08057 -389.08057 5.7511833e-09 7.0844571e-09 -1.707044e-09 1.1876137e-08 -389.08057 0 1461578 -389.08057 -389.08057 -2.0997049e-09 -1.3941457e-10 3.4749569e-10 -6.5071958e-09 -389.08057 0 Loop time of 0.691371 on 1 procs for 907 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079973292 -389.080570718 -389.080570718 Force two-norm initial, final = 0.432807 1.14786e-11 Force max component initial, final = 0.410341 7.83929e-12 Final line search alpha, max atom move = 1 7.83929e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57312 | 0.57312 | 0.57312 | 0.0 | 82.90 Neigh | 0.02362 | 0.02362 | 0.02362 | 0.0 | 3.42 Comm | 0.023103 | 0.023103 | 0.023103 | 0.0 | 3.34 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.12 Other | | 0.07053 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1461578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461578 -389.07324 -389.07324 148.51685 55.903484 33.302713 356.34435 -389.07324 0 1461600 -389.07378 -389.07378 -4.6346656 -4.9132995 -4.681475 -4.3092223 -389.07378 0 1461700 -389.07387 -389.07387 -0.50096843 -0.37575468 -0.51010579 -0.61704482 -389.07387 0 1461800 -389.07387 -389.07387 -0.38865214 0.17625214 -0.74500072 -0.59720783 -389.07387 0 1461900 -389.07387 -389.07387 -0.3700267 -0.63834964 -0.17485921 -0.29687124 -389.07387 0 1462000 -389.07387 -389.07387 -0.00016220943 -0.0007787621 -0.00097293372 0.0012650675 -389.07387 0 1462100 -389.07387 -389.07387 -2.2904563e-06 3.5707032e-06 -5.6817578e-06 -4.7603142e-06 -389.07387 0 1462200 -389.07387 -389.07387 -5.6690924e-08 -3.6022453e-08 7.9295183e-08 -2.133455e-07 -389.07387 0 1462300 -389.07387 -389.07387 3.9973758e-09 -2.4547423e-08 1.1020974e-08 2.5518576e-08 -389.07387 0 1462400 -389.07387 -389.07387 5.3169328e-10 -1.57721e-10 1.2364157e-09 5.1638518e-10 -389.07387 0 1462468 -389.07387 -389.07387 -4.3876e-10 -9.184932e-10 1.8652668e-10 -5.8431348e-10 -389.07387 0 Loop time of 0.672595 on 1 procs for 890 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 = -389.073240011 -389.073868324 -389.073868324 Force two-norm initial, final = 0.438643 2.05809e-12 Force max component initial, final = 0.429429 1.10712e-12 Final line search alpha, max atom move = 1 1.10712e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55849 | 0.55849 | 0.55849 | 0.0 | 83.04 Neigh | 0.025707 | 0.025707 | 0.025707 | 0.0 | 3.82 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 3.38 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.06471 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1462468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462468 -389.07698 -389.07698 134.45504 20.881448 44.589888 337.89377 -389.07698 0 1462500 -389.07742 -389.07742 -41.633763 -16.846581 -33.780411 -74.274296 -389.07742 0 1462600 -389.07754 -389.07754 -1.0657966 -0.50972339 -1.1786842 -1.5089821 -389.07754 0 1462700 -389.07754 -389.07754 0.052129019 0.057876944 0.034576308 0.063933805 -389.07754 0 1462800 -389.07754 -389.07754 -0.00087504336 -0.00082319696 -0.00087520414 -0.00092672898 -389.07754 0 1462830 -389.07754 -389.07754 -1.4819908e-06 7.3114736e-06 6.4891103e-06 -1.8246556e-05 -389.07754 0 Loop time of 0.328936 on 1 procs for 362 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 = -389.076976409 -389.077541622 -389.077541622 Force two-norm initial, final = 0.413325 5.48056e-07 Force max component initial, final = 0.407275 1.56642e-07 Final line search alpha, max atom move = 1 1.56642e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24725 | 0.24725 | 0.24725 | 0.0 | 75.17 Neigh | 0.03921 | 0.03921 | 0.03921 | 0.0 | 11.92 Comm | 0.012129 | 0.012129 | 0.012129 | 0.0 | 3.69 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.11 Other | | 0.02991 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462830 -389.09268 -389.09268 99.357841 -27.742561 63.126037 262.69005 -389.09268 0 1462900 -389.09301 -389.09301 1.0815452 0.11974542 0.85184738 2.2730428 -389.09301 0 1463000 -389.09302 -389.09302 0.16279338 0.039461073 0.19139311 0.25752596 -389.09302 0 1463100 -389.09302 -389.09302 0.041311712 -0.015451297 0.019774349 0.11961208 -389.09302 0 1463200 -389.09302 -389.09302 -0.0024374001 -0.0023889503 -0.0024969911 -0.0024262589 -389.09302 0 1463300 -389.09302 -389.09302 6.6854098e-06 3.0617445e-06 3.1493532e-06 1.3845132e-05 -389.09302 0 1463400 -389.09302 -389.09302 -1.1064805e-09 -2.5863998e-09 5.8067527e-10 -1.313717e-09 -389.09302 0 1463423 -389.09302 -389.09302 3.2367386e-10 -1.0542913e-10 4.9518917e-10 5.8126155e-10 -389.09302 0 Loop time of 0.442945 on 1 procs for 593 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09268083 -389.093016834 -389.093016834 Force two-norm initial, final = 0.329108 2.38341e-12 Force max component initial, final = 0.316689 7.00634e-13 Final line search alpha, max atom move = 1 7.00634e-13 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36585 | 0.36585 | 0.36585 | 0.0 | 82.59 Neigh | 0.019021 | 0.019021 | 0.019021 | 0.0 | 4.29 Comm | 0.015211 | 0.015211 | 0.015211 | 0.0 | 3.43 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.12 Other | | 0.04224 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15487 ave 15487 max 15487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15487 Ave neighs/atom = 133.509 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 : 1463423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463423 -389.11744 -389.11744 40.012697 -103.65029 80.99852 142.68986 -389.11744 0 1463500 -389.11769 -389.11769 -1.0935165 -1.6794256 -1.2922896 -0.30883425 -389.11769 0 1463600 -389.11769 -389.11769 -0.059041003 -0.0751734 -0.098444902 -0.0035047058 -389.11769 0 1463700 -389.11769 -389.11769 -0.002178017 0.0090068775 -0.0014745442 -0.014066384 -389.11769 0 1463800 -389.11769 -389.11769 2.4448666e-06 -0.00052557262 0.00065549203 -0.00012258481 -389.11769 0 1463900 -389.11769 -389.11769 7.8782837e-09 -1.011575e-07 -3.2490061e-08 1.5728241e-07 -389.11769 0 1464000 -389.11769 -389.11769 -8.9898e-09 1.681973e-09 -2.386404e-08 -4.7873325e-09 -389.11769 0 1464064 -389.11769 -389.11769 3.7276749e-09 2.3298003e-09 2.9102366e-09 5.9429877e-09 -389.11769 0 Loop time of 0.492444 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117439311 -389.117690539 -389.117690539 Force two-norm initial, final = 0.240065 8.73745e-12 Force max component initial, final = 0.172045 7.16462e-12 Final line search alpha, max atom move = 1 7.16462e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41785 | 0.41785 | 0.41785 | 0.0 | 84.85 Neigh | 0.0090256 | 0.0090256 | 0.0090256 | 0.0 | 1.83 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 3.32 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.11 Other | | 0.04855 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1464064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464064 -389.14859 -389.14859 0.6516556 -124.78754 89.238517 37.503986 -389.14859 0 1464100 -389.14903 -389.14903 2.7694779 2.2041296 6.7745305 -0.67022635 -389.14903 0 1464200 -389.14903 -389.14903 0.050883009 0.23242073 -0.18568523 0.10591352 -389.14903 0 1464299 -389.14903 -389.14903 0.012899434 0.019138972 0.026306291 -0.0067469604 -389.14903 0 Loop time of 0.202666 on 1 procs for 235 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 = -389.148588181 -389.149030515 -389.149030515 Force two-norm initial, final = 0.205855 5.62051e-05 Force max component initial, final = 0.150466 3.17136e-05 Final line search alpha, max atom move = 1 3.17136e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16138 | 0.16138 | 0.16138 | 0.0 | 79.63 Neigh | 0.014 | 0.014 | 0.014 | 0.0 | 6.91 Comm | 0.0072646 | 0.0072646 | 0.0072646 | 0.0 | 3.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.12 Other | | 0.01975 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1464299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464299 -389.18501 -389.18501 -41.671913 -130.32128 81.848532 -76.542988 -389.18501 0 1464300 -389.18504 -389.18504 88.963069 71.370352 113.93326 81.585599 -389.18504 0 1464400 -389.18589 -389.18589 -6.4962324 -7.0049297 -5.9137638 -6.5700037 -389.18589 0 1464500 -389.18589 -389.18589 -2.3993267 -2.4479889 -2.2307308 -2.5192603 -389.18589 0 1464600 -389.18589 -389.18589 -0.27733715 -0.26878607 0.61820037 -1.1814258 -389.18589 0 1464700 -389.1859 -389.1859 -0.043560046 -0.0085039019 -0.045957734 -0.076218502 -389.1859 0 1464800 -389.1859 -389.1859 -0.012675674 0.03846338 -0.04301977 -0.033470633 -389.1859 0 1464900 -389.1859 -389.1859 -0.0033683802 -0.0076632685 0.0096999503 -0.012141823 -389.1859 0 1464988 -389.1859 -389.1859 -0.00050661297 -0.00041390232 -0.00048598503 -0.00061995156 -389.1859 0 Loop time of 0.526794 on 1 procs for 689 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.185007799 -389.185895934 -389.185895934 Force two-norm initial, final = 0.231121 1.45404e-06 Force max component initial, final = 0.157135 7.475e-07 Final line search alpha, max atom move = 1 7.475e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44952 | 0.44952 | 0.44952 | 0.0 | 85.33 Neigh | 0.0059757 | 0.0059757 | 0.0059757 | 0.0 | 1.13 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 3.36 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.12 Other | | 0.05283 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1464988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464988 -389.2246 -389.2246 -63.732344 -101.18536 54.679783 -144.69145 -389.2246 0 1465000 -389.22555 -389.22555 -21.098335 -67.114879 70.782712 -66.962837 -389.22555 0 1465100 -389.22565 -389.22565 -1.3471483 0.76426798 2.7390386 -7.5447513 -389.22565 0 1465200 -389.22566 -389.22566 -3.5204143 -0.22247602 -5.1283215 -5.2104453 -389.22566 0 1465300 -389.22566 -389.22566 -3.178739 -3.1151898 -3.5083077 -2.9127194 -389.22566 0 1465400 -389.22566 -389.22566 0.042795102 0.048784318 0.050749581 0.028851408 -389.22566 0 1465500 -389.22566 -389.22566 3.9734996e-05 0.0016383868 -0.0017281033 0.00020892153 -389.22566 0 1465600 -389.22566 -389.22566 1.2301723e-06 -3.0513163e-06 9.1416599e-06 -2.3998266e-06 -389.22566 0 1465647 -389.22566 -389.22566 -2.5451438e-07 -2.5816179e-07 -3.336376e-08 -4.720176e-07 -389.22566 0 Loop time of 0.524137 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224599901 -389.225663428 -389.225663428 Force two-norm initial, final = 0.246074 1.35731e-09 Force max component initial, final = 0.174444 5.69108e-10 Final line search alpha, max atom move = 1 5.69108e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4325 | 0.4325 | 0.4325 | 0.0 | 82.52 Neigh | 0.021901 | 0.021901 | 0.021901 | 0.0 | 4.18 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 3.43 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.11 Other | | 0.05103 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465647 -389.26352 -389.26352 -77.870571 -70.733634 19.168014 -182.04609 -389.26352 0 1465700 -389.26448 -389.26448 7.8421115 11.479652 6.5906446 5.4560381 -389.26448 0 1465800 -389.26449 -389.26449 -1.0953114 -0.54978431 -2.0308384 -0.70531153 -389.26449 0 1465900 -389.26449 -389.26449 -0.16407362 0.13887094 -0.052913618 -0.57817818 -389.26449 0 1466000 -389.26449 -389.26449 0.028313583 -0.1958902 0.16094485 0.1198861 -389.26449 0 1466100 -389.26449 -389.26449 0.001275867 0.006587359 0.001579134 -0.0043388919 -389.26449 0 1466200 -389.26449 -389.26449 3.7772358e-05 2.8558982e-05 4.5097787e-05 3.9660304e-05 -389.26449 0 1466300 -389.26449 -389.26449 2.2046064e-06 2.2826033e-06 2.3268146e-06 2.0044013e-06 -389.26449 0 1466400 -389.26449 -389.26449 9.8032942e-08 -7.0126114e-07 5.9211878e-07 4.0324118e-07 -389.26449 0 1466500 -389.26449 -389.26449 1.0466313e-08 2.5167132e-08 -1.7359873e-09 7.9677948e-09 -389.26449 0 1466514 -389.26449 -389.26449 4.0890193e-09 6.527399e-09 2.4153632e-09 3.3242958e-09 -389.26449 0 Loop time of 0.651953 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263517734 -389.264491469 -389.264491469 Force two-norm initial, final = 0.253495 1.58284e-11 Force max component initial, final = 0.219448 7.86746e-12 Final line search alpha, max atom move = 1 7.86746e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55251 | 0.55251 | 0.55251 | 0.0 | 84.75 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 1.63 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 3.31 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.06625 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1466514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466514 -389.29802 -389.29802 -62.391923 -4.0263295 0.75637176 -183.90581 -389.29802 0 1466600 -389.29867 -389.29867 -3.2921003 -3.7314007 -1.9113661 -4.233534 -389.29867 0 1466700 -389.29868 -389.29868 0.32220774 -0.19577044 2.0977337 -0.93534008 -389.29868 0 1466800 -389.29868 -389.29868 -2.2212972 -1.2553161 -3.5429718 -1.8656036 -389.29868 0 1466900 -389.29868 -389.29868 -0.01727621 -1.8605961 1.3503298 0.45843774 -389.29868 0 1467000 -389.29868 -389.29868 0.34254491 0.28193643 0.28397217 0.46172612 -389.29868 0 1467100 -389.29868 -389.29868 0.003271362 -0.085034495 0.06880107 0.02604751 -389.29868 0 1467200 -389.29868 -389.29868 -0.0044612523 0.0037194731 0.017803129 -0.034906359 -389.29868 0 1467237 -389.29868 -389.29868 -0.0054124784 -0.0054352037 -0.0053457266 -0.0054565049 -389.29868 0 Loop time of 0.598017 on 1 procs for 723 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 = -389.298023376 -389.298681817 -389.298681817 Force two-norm initial, final = 0.23134 1.24232e-05 Force max component initial, final = 0.221652 6.57743e-06 Final line search alpha, max atom move = 1 6.57743e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49399 | 0.49399 | 0.49399 | 0.0 | 82.60 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 4.14 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 3.27 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.05884 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1467237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467237 -389.32318 -389.32318 -21.706245 84.546529 1.8714053 -151.53667 -389.32318 0 1467300 -389.32344 -389.32344 -1.0229923 -6.1983622 -0.65626056 3.785646 -389.32344 0 1467400 -389.32345 -389.32345 0.00022549793 -0.10342521 -0.45516774 0.55926945 -389.32345 0 1467500 -389.32345 -389.32345 0.044673956 0.085016671 0.050869044 -0.0018638478 -389.32345 0 1467600 -389.32345 -389.32345 0.011815123 -0.050236957 0.037327281 0.048355046 -389.32345 0 1467700 -389.32345 -389.32345 7.7393182e-06 -0.0017819015 0.00069258806 0.0011125314 -389.32345 0 1467800 -389.32345 -389.32345 1.0843476e-05 3.4546239e-05 6.8268151e-05 -7.0283962e-05 -389.32345 0 1467900 -389.32345 -389.32345 -1.6588606e-07 -1.2966994e-07 -6.1332524e-07 2.45337e-07 -389.32345 0 1467981 -389.32345 -389.32345 -5.1683136e-07 -4.3198138e-07 -6.573452e-07 -4.611675e-07 -389.32345 0 Loop time of 0.562919 on 1 procs for 744 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323183847 -389.323450137 -389.323450137 Force two-norm initial, final = 0.211633 1.10002e-09 Force max component initial, final = 0.182613 7.92076e-10 Final line search alpha, max atom move = 1 7.92076e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4779 | 0.4779 | 0.4779 | 0.0 | 84.90 Neigh | 0.01097 | 0.01097 | 0.01097 | 0.0 | 1.95 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 3.17 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05534 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1467981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467981 -389.33402 -389.33402 3.7036049 139.55172 4.113765 -132.55467 -389.33402 0 1468000 -389.33412 -389.33412 12.751901 24.29162 10.712359 3.2517236 -389.33412 0 1468100 -389.33414 -389.33414 0.64197793 2.0504606 -0.63481816 0.51029134 -389.33414 0 1468200 -389.33414 -389.33414 0.014015791 0.49488415 -0.6952049 0.24236813 -389.33414 0 1468300 -389.33414 -389.33414 0.14322927 0.4029207 0.20071738 -0.17395028 -389.33414 0 1468400 -389.33414 -389.33414 0.00069662226 -0.0057527465 0.0032355175 0.0046070958 -389.33414 0 1468500 -389.33414 -389.33414 4.2137758e-05 -2.9954516e-05 0.00010800824 4.8359548e-05 -389.33414 0 1468600 -389.33414 -389.33414 5.272693e-07 1.019857e-06 -1.2078284e-06 1.7697793e-06 -389.33414 0 1468700 -389.33414 -389.33414 -5.7699595e-09 1.0711108e-09 -8.9783373e-09 -9.4026521e-09 -389.33414 0 1468779 -389.33414 -389.33414 3.9511561e-09 1.7287048e-08 -2.8495363e-09 -2.5840437e-09 -389.33414 0 Loop time of 0.602412 on 1 procs for 798 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 = -389.334016303 -389.334144023 -389.334144023 Force two-norm initial, final = 0.232446 2.19544e-11 Force max component initial, final = 0.168159 2.08256e-11 Final line search alpha, max atom move = 1 2.08256e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50821 | 0.50821 | 0.50821 | 0.0 | 84.36 Neigh | 0.015008 | 0.015008 | 0.015008 | 0.0 | 2.49 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 3.18 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.05914 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1468779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468779 -389.32676 -389.32676 8.1146653 128.78278 9.0875441 -113.52633 -389.32676 0 1468800 -389.32687 -389.32687 -0.18639647 0.42876808 -0.65362444 -0.33433306 -389.32687 0 1468900 -389.32688 -389.32688 0.0066176948 -0.039193433 -0.079299639 0.13834616 -389.32688 0 1469000 -389.32688 -389.32688 -0.10506568 -0.081513293 -0.049720559 -0.1839632 -389.32688 0 1469100 -389.32688 -389.32688 0.0028179754 -0.016307358 -0.030397771 0.055159055 -389.32688 0 1469200 -389.32688 -389.32688 2.3125798e-05 -4.074658e-05 -0.00010428233 0.00021440631 -389.32688 0 1469300 -389.32688 -389.32688 -6.7147062e-08 -1.0032242e-06 8.222843e-08 7.195546e-07 -389.32688 0 1469400 -389.32688 -389.32688 8.7518497e-09 7.5984697e-09 6.2428091e-09 1.241427e-08 -389.32688 0 1469500 -389.32688 -389.32688 1.8379726e-07 1.9191885e-07 1.2597669e-07 2.3349624e-07 -389.32688 0 1469550 -389.32688 -389.32688 -3.5646976e-09 2.433382e-08 1.1021435e-08 -4.6049348e-08 -389.32688 0 Loop time of 0.594661 on 1 procs for 771 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 = -389.326756079 -389.326883877 -389.326883877 Force two-norm initial, final = 0.209827 6.45167e-11 Force max component initial, final = 0.15518 5.54996e-11 Final line search alpha, max atom move = 1 5.54996e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5095 | 0.5095 | 0.5095 | 0.0 | 85.68 Neigh | 0.005739 | 0.005739 | 0.005739 | 0.0 | 0.97 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 3.10 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.06013 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469550 -389.29926 -389.29926 17.426688 83.267322 2.8825319 -33.86979 -389.29926 0 1469600 -389.29964 -389.29964 -0.61200791 -0.734045 -0.43563778 -0.66634094 -389.29964 0 1469700 -389.29964 -389.29964 -0.11725452 -0.12712998 -0.10027494 -0.12435864 -389.29964 0 1469800 -389.29964 -389.29964 -0.048217196 -0.044960308 -0.036509763 -0.063181517 -389.29964 0 1469900 -389.29964 -389.29964 -0.015526878 -0.034207052 -0.00073654622 -0.011637035 -389.29964 0 1470000 -389.29964 -389.29964 1.2818637e-05 7.1106973e-06 1.9328095e-05 1.2017118e-05 -389.29964 0 1470100 -389.29964 -389.29964 1.6372689e-08 -1.9962598e-08 5.4358538e-08 1.4722128e-08 -389.29964 0 1470200 -389.29964 -389.29964 -3.4176949e-09 -2.9041909e-09 -2.899806e-09 -4.4490878e-09 -389.29964 0 1470268 -389.29964 -389.29964 1.105234e-10 -4.3799942e-10 3.575763e-10 4.1199332e-10 -389.29964 0 Loop time of 0.526698 on 1 procs for 718 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 = -389.299256876 -389.299638268 -389.299638268 Force two-norm initial, final = 0.133174 1.44093e-12 Force max component initial, final = 0.100336 5.27744e-13 Final line search alpha, max atom move = 1 5.27744e-13 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.453 | 0.453 | 0.453 | 0.0 | 86.01 Neigh | 0.0036473 | 0.0036473 | 0.0036473 | 0.0 | 0.69 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 3.16 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.05257 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1470268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470268 -389.25074 -389.25074 30.117524 26.050366 -9.382739 73.684946 -389.25074 0 1470300 -389.25178 -389.25178 0.20778337 0.20603956 -0.15408087 0.57139143 -389.25178 0 1470400 -389.25179 -389.25179 -0.13959489 -0.21008327 0.099218681 -0.30792009 -389.25179 0 1470500 -389.25179 -389.25179 -0.00063952865 -0.00080813715 -0.00055022309 -0.00056022571 -389.25179 0 1470600 -389.25179 -389.25179 -0.00054919396 -5.2117692e-05 -0.001116047 -0.0004794172 -389.25179 0 1470700 -389.25179 -389.25179 -5.4823444e-09 -5.5986446e-08 -3.0226043e-08 6.9765455e-08 -389.25179 0 1470781 -389.25179 -389.25179 1.3825927e-08 1.3372922e-08 1.1364439e-08 1.6740419e-08 -389.25179 0 Loop time of 0.470299 on 1 procs for 513 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 = -389.250738216 -389.251789852 -389.251789852 Force two-norm initial, final = 0.159408 3.11491e-11 Force max component initial, final = 0.0887916 2.01724e-11 Final line search alpha, max atom move = 1 2.01724e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38762 | 0.38762 | 0.38762 | 0.0 | 82.42 Neigh | 0.017714 | 0.017714 | 0.017714 | 0.0 | 3.77 Comm | 0.015789 | 0.015789 | 0.015789 | 0.0 | 3.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.13 Other | | 0.04845 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1470781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470781 -389.18333 -389.18333 28.15647 -47.525625 -22.485587 154.48062 -389.18333 0 1470800 -389.18506 -389.18506 19.958999 41.689476 20.071297 -1.8837751 -389.18506 0 1470900 -389.18509 -389.18509 0.0019740826 -0.039000699 -0.044055415 0.088978362 -389.18509 0 1471000 -389.18509 -389.18509 0.022801262 0.027342689 0.023434615 0.017626483 -389.18509 0 1471100 -389.18509 -389.18509 0.0032800293 0.0039820329 0.0021839387 0.0036741162 -389.18509 0 1471200 -389.18509 -389.18509 -7.2735276e-05 3.5171133e-05 -8.106677e-05 -0.00017231019 -389.18509 0 1471288 -389.18509 -389.18509 -8.3746951e-09 -6.6466656e-09 -1.2892108e-08 -5.5853117e-09 -389.18509 0 Loop time of 0.398098 on 1 procs for 507 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 = -389.183327763 -389.185090516 -389.185090516 Force two-norm initial, final = 0.257054 3.3578e-11 Force max component initial, final = 0.18616 1.55362e-11 Final line search alpha, max atom move = 1 1.55362e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32894 | 0.32894 | 0.32894 | 0.0 | 82.63 Neigh | 0.016702 | 0.016702 | 0.016702 | 0.0 | 4.20 Comm | 0.012927 | 0.012927 | 0.012927 | 0.0 | 3.25 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.11 Other | | 0.03898 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1471288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471288 -389.10049 -389.10049 12.772106 -123.30112 -47.763968 209.3814 -389.10049 0 1471300 -389.10273 -389.10273 -22.558705 58.187944 -85.5751 -40.288958 -389.10273 0 1471400 -389.10284 -389.10284 -3.7861713 2.5443473 -6.464678 -7.4381831 -389.10284 0 1471500 -389.10284 -389.10284 -1.5283066 -4.3436757 0.92404035 -1.1652844 -389.10284 0 1471600 -389.10284 -389.10284 -0.21897095 -0.17826014 -0.36214594 -0.11650676 -389.10284 0 1471700 -389.10284 -389.10284 -0.0072409215 -0.060611543 -0.024718385 0.063607164 -389.10284 0 1471800 -389.10284 -389.10284 -0.00048411755 -0.00029985939 -0.00044395188 -0.00070854139 -389.10284 0 1471900 -389.10284 -389.10284 -6.4884589e-07 6.5645206e-06 -3.2092528e-06 -5.3018054e-06 -389.10284 0 1472000 -389.10284 -389.10284 9.1315325e-09 6.0188852e-08 -1.5188796e-08 -1.7605459e-08 -389.10284 0 1472100 -389.10284 -389.10284 2.6792142e-10 8.9107461e-09 1.4324821e-08 -2.2431803e-08 -389.10284 0 1472185 -389.10284 -389.10284 -1.0967489e-09 -2.4844825e-09 -1.4177601e-09 6.1199583e-10 -389.10284 0 Loop time of 0.681814 on 1 procs for 897 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 = -389.10048717 -389.102842444 -389.102842444 Force two-norm initial, final = 0.354077 6.14815e-12 Force max component initial, final = 0.25233 2.99485e-12 Final line search alpha, max atom move = 1 2.99485e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57738 | 0.57738 | 0.57738 | 0.0 | 84.68 Neigh | 0.015544 | 0.015544 | 0.015544 | 0.0 | 2.28 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.12 Other | | 0.06639 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1472185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472185 -389.0078 -389.0078 28.583598 -149.49468 -58.924739 294.17021 -389.0078 0 1472200 -389.0109 -389.0109 122.82081 127.77419 130.09773 110.5905 -389.0109 0 1472300 -389.01104 -389.01104 -1.1575654 3.6441024 0.86948061 -7.9862791 -389.01104 0 1472400 -389.01104 -389.01104 -0.26333608 -0.037162765 -0.27996747 -0.47287801 -389.01104 0 1472500 -389.01104 -389.01104 -0.2276682 0.014034674 -0.27904533 -0.41799394 -389.01104 0 1472600 -389.01104 -389.01104 -0.0018238844 -0.0022390757 0.00027728816 -0.0035098657 -389.01104 0 1472700 -389.01104 -389.01104 -0.0003040942 -0.00017162683 -0.00025886007 -0.0004817957 -389.01104 0 1472800 -389.01104 -389.01104 -5.0011297e-05 -3.8447207e-05 -5.3501247e-05 -5.8085439e-05 -389.01104 0 1472900 -389.01104 -389.01104 -1.578944e-08 -2.245054e-08 -3.1240989e-08 6.3232082e-09 -389.01104 0 1473000 -389.01104 -389.01104 -3.8791825e-08 -4.5508382e-08 -3.3658754e-08 -3.7208339e-08 -389.01104 0 1473037 -389.01104 -389.01104 -7.0303444e-09 -3.2899578e-09 3.4381662e-09 -2.1239241e-08 -389.01104 0 Loop time of 0.667349 on 1 procs for 852 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 = -389.007802079 -389.011039665 -389.011039665 Force two-norm initial, final = 0.45805 3.52315e-11 Force max component initial, final = 0.354523 2.55905e-11 Final line search alpha, max atom move = 1 2.55905e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54234 | 0.54234 | 0.54234 | 0.0 | 81.27 Neigh | 0.038708 | 0.038708 | 0.038708 | 0.0 | 5.80 Comm | 0.021918 | 0.021918 | 0.021918 | 0.0 | 3.28 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.06344 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473037 -388.91422 -388.91422 90.020862 -97.543555 -46.29382 413.89996 -388.91422 0 1473100 -388.91858 -388.91858 -5.238088 -3.1120832 -4.6374937 -7.9646873 -388.91858 0 1473200 -388.9186 -388.9186 0.51463489 -0.19476207 1.2461404 0.49252638 -388.9186 0 1473300 -388.9186 -388.9186 0.36070014 -0.67370928 2.4284676 -0.67265793 -388.9186 0 1473400 -388.91861 -388.91861 0.41188244 0.85583742 -1.3836736 1.7634835 -388.91861 0 1473500 -388.91861 -388.91861 0.13711508 0.06165156 0.051344936 0.29834875 -388.91861 0 1473560 -388.91861 -388.91861 -0.032471604 -0.031387469 -0.02451424 -0.041513102 -388.91861 0 Loop time of 0.451297 on 1 procs for 523 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 = -388.914221802 -388.918605374 -388.918605374 Force two-norm initial, final = 0.567062 6.95215e-05 Force max component initial, final = 0.49886 5.00226e-05 Final line search alpha, max atom move = 1 5.00226e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35854 | 0.35854 | 0.35854 | 0.0 | 79.45 Neigh | 0.033891 | 0.033891 | 0.033891 | 0.0 | 7.51 Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 3.40 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.04289 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 76 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 : 1473560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473560 -388.82983 -388.82983 182.88656 42.006841 -7.6727828 514.32562 -388.82983 0 1473600 -388.83501 -388.83501 93.560676 80.002951 100.75846 99.920619 -388.83501 0 1473700 -388.83531 -388.83531 -0.44347119 -0.031508658 0.38980888 -1.6887138 -388.83531 0 1473800 -388.83531 -388.83531 -0.11896924 -1.4741665 0.063301002 1.0539578 -388.83531 0 1473900 -388.83531 -388.83531 0.030844783 0.13771077 -0.071268565 0.026092141 -388.83531 0 1474000 -388.83531 -388.83531 -0.00034618019 -0.00033560167 -0.00045258073 -0.00025035818 -388.83531 0 1474100 -388.83531 -388.83531 4.9238742e-05 7.2891402e-05 1.1168533e-05 6.3656291e-05 -388.83531 0 1474200 -388.83531 -388.83531 1.2614371e-07 1.9411665e-07 1.6232099e-07 2.1993493e-08 -388.83531 0 1474250 -388.83531 -388.83531 7.1867208e-09 -5.1060802e-08 3.5383386e-08 3.7237578e-08 -388.83531 0 Loop time of 0.592721 on 1 procs for 690 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 = -388.82982516 -388.835311771 -388.835311771 Force two-norm initial, final = 0.666808 9.20731e-11 Force max component initial, final = 0.620044 6.15879e-11 Final line search alpha, max atom move = 1 6.15879e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45536 | 0.45536 | 0.45536 | 0.0 | 76.83 Neigh | 0.061508 | 0.061508 | 0.061508 | 0.0 | 10.38 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 3.52 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.12 Other | | 0.05416 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1474250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474250 -388.76302 -388.76302 247.3098 205.54985 6.2374701 530.14207 -388.76302 0 1474300 -388.76795 -388.76795 -39.223721 -31.594244 -59.747412 -26.329505 -388.76795 0 1474400 -388.76852 -388.76852 -6.5796503 0.19870468 -7.8975201 -12.040136 -388.76852 0 1474500 -388.76857 -388.76857 -1.744204 -0.51144017 1.6494843 -6.3706561 -388.76857 0 1474600 -388.76858 -388.76858 0.45178083 0.19836477 -0.14469714 1.3016749 -388.76858 0 1474700 -388.76858 -388.76858 -0.0066752894 0.029863978 -0.021202326 -0.02868752 -388.76858 0 1474791 -388.76858 -388.76858 -0.0045068237 -0.0048363487 -0.004389743 -0.0042943795 -388.76858 0 Loop time of 0.475864 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.763019384 -388.768582834 -388.768582834 Force two-norm initial, final = 0.719801 1.03683e-05 Force max component initial, final = 0.639411 5.83616e-06 Final line search alpha, max atom move = 1 5.83616e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34358 | 0.34358 | 0.34358 | 0.0 | 72.20 Neigh | 0.074432 | 0.074432 | 0.074432 | 0.0 | 15.64 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.64 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.03991 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 193 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 : 1474791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474791 -388.71417 -388.71417 235.4348 262.5957 -13.699952 457.40865 -388.71417 0 1474800 -388.71717 -388.71717 -165.05972 -193.94494 -313.39899 12.164772 -388.71717 0 1474900 -388.71859 -388.71859 2.324328 8.5240351 -8.8987952 7.3477441 -388.71859 0 1475000 -388.71868 -388.71868 -0.12900748 0.034797504 0.42717229 -0.84899223 -388.71868 0 1475100 -388.71868 -388.71868 -0.2087938 0.079988054 -0.13656538 -0.56980407 -388.71868 0 1475200 -388.71868 -388.71868 0.0056200093 0.022162406 -0.027662325 0.022359948 -388.71868 0 1475300 -388.71868 -388.71868 4.6753571e-06 -2.1588357e-05 6.6763715e-05 -3.1149287e-05 -388.71868 0 1475400 -388.71868 -388.71868 8.2243373e-06 6.8573707e-06 9.3574624e-06 8.4581788e-06 -388.71868 0 1475500 -388.71868 -388.71868 -2.5032506e-09 3.7940039e-09 7.41123e-09 -1.8714986e-08 -388.71868 0 1475592 -388.71868 -388.71868 -2.2182178e-09 -3.0957507e-09 1.8810158e-09 -5.4399185e-09 -388.71868 0 Loop time of 0.663474 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.714173984 -388.718681099 -388.718681099 Force two-norm initial, final = 0.660946 8.41469e-12 Force max component initial, final = 0.552042 6.56497e-12 Final line search alpha, max atom move = 1 6.56497e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52123 | 0.52123 | 0.52123 | 0.0 | 78.56 Neigh | 0.057064 | 0.057064 | 0.057064 | 0.0 | 8.60 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 3.42 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.06157 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15430 ave 15430 max 15430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15430 Ave neighs/atom = 133.017 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 : 1475592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475592 -388.67872 -388.67872 180.5306 215.52425 -46.440355 372.5079 -388.67872 0 1475600 -388.68032 -388.68032 81.89625 66.579424 33.894729 145.2146 -388.68032 0 1475700 -388.68215 -388.68215 -6.821174 5.5821675 -11.657841 -14.387848 -388.68215 0 1475800 -388.68219 -388.68219 0.24339535 0.40020447 0.15137819 0.17860339 -388.68219 0 1475900 -388.68219 -388.68219 1.1606246 1.107181 1.3460572 1.0286355 -388.68219 0 1476000 -388.68219 -388.68219 0.0058580744 0.035350654 -0.043461984 0.025685553 -388.68219 0 1476100 -388.68219 -388.68219 0.00073053161 0.00084521419 0.00064066464 0.000705716 -388.68219 0 1476200 -388.68219 -388.68219 2.8226065e-06 -1.2772554e-05 1.3321133e-05 7.9192409e-06 -388.68219 0 1476300 -388.68219 -388.68219 -5.1818147e-07 -9.0342477e-07 1.3963089e-07 -7.9075054e-07 -388.68219 0 1476400 -388.68219 -388.68219 -2.5545234e-08 -4.9981217e-08 6.5031993e-08 -9.1686477e-08 -388.68219 0 1476500 -388.68219 -388.68219 7.2314434e-09 2.1163283e-09 7.4343263e-09 1.2143676e-08 -388.68219 0 1476527 -388.68219 -388.68219 4.1973366e-09 2.6508428e-09 4.662612e-09 5.2785549e-09 -388.68219 0 Loop time of 0.760616 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 = -388.67871799 -388.682188138 -388.682188138 Force two-norm initial, final = 0.539862 1.04552e-11 Force max component initial, final = 0.449881 6.37417e-12 Final line search alpha, max atom move = 1 6.37417e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61303 | 0.61303 | 0.61303 | 0.0 | 80.60 Neigh | 0.047691 | 0.047691 | 0.047691 | 0.0 | 6.27 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 3.35 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.12 Other | | 0.07331 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 1476527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476527 -388.65545 -388.65545 117.35268 154.4278 -60.412057 258.04229 -388.65545 0 1476600 -388.65756 -388.65756 -3.6635572 1.549214 1.0060802 -13.545966 -388.65756 0 1476700 -388.65776 -388.65776 0.27342554 -3.6978905 3.685298 0.83286918 -388.65776 0 1476800 -388.65777 -388.65777 0.17097002 -0.21961693 -0.22265643 0.95518343 -388.65777 0 1476900 -388.65777 -388.65777 0.006805469 -0.38225709 0.46763576 -0.064962256 -388.65777 0 1477000 -388.65777 -388.65777 0.0084274594 0.0041870891 -0.021329735 0.042425024 -388.65777 0 1477100 -388.65777 -388.65777 -0.0020119133 -0.0021983256 -0.002237584 -0.0015998301 -388.65777 0 1477200 -388.65777 -388.65777 -1.6439186e-06 9.5808426e-06 2.6529581e-06 -1.7165557e-05 -388.65777 0 1477292 -388.65777 -388.65777 -1.7430432e-07 -1.1312935e-07 -1.4947309e-07 -2.6031053e-07 -388.65777 0 Loop time of 0.652286 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655446971 -388.65776684 -388.65776684 Force two-norm initial, final = 0.382632 6.72175e-10 Force max component initial, final = 0.311842 3.14548e-10 Final line search alpha, max atom move = 1 3.14548e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51148 | 0.51148 | 0.51148 | 0.0 | 78.41 Neigh | 0.056738 | 0.056738 | 0.056738 | 0.0 | 8.70 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 3.42 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.11 Other | | 0.06093 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 Neighbor list builds = 128 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 : 1477292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477292 -388.64597 -388.64597 60.123682 111.95741 -48.197543 116.61118 -388.64597 0 1477300 -388.64634 -388.64634 58.711399 16.665001 94.940543 64.528652 -388.64634 0 1477400 -388.64671 -388.64671 -0.7375081 -0.92079293 -1.0008016 -0.29092975 -388.64671 0 1477500 -388.64672 -388.64672 0.93851802 0.24528696 1.036589 1.5336781 -388.64672 0 1477600 -388.64672 -388.64672 0.1654275 0.40974515 0.10828586 -0.021748514 -388.64672 0 1477700 -388.64672 -388.64672 0.070353113 0.047796901 0.1253508 0.037911641 -388.64672 0 1477800 -388.64672 -388.64672 0.024920891 0.039340256 0.021603157 0.013819259 -388.64672 0 1477900 -388.64672 -388.64672 0.024260009 0.14391165 -0.039870918 -0.031260704 -388.64672 0 1478000 -388.64672 -388.64672 0.085805612 -0.096878817 0.26987618 0.084419477 -388.64672 0 1478100 -388.64672 -388.64672 6.419649e-06 1.9488041e-05 1.036647e-05 -1.0595563e-05 -388.64672 0 1478200 -388.64672 -388.64672 2.502451e-07 3.3876694e-08 5.2753646e-07 1.8932214e-07 -388.64672 0 1478242 -388.64672 -388.64672 -5.5617498e-09 -7.7640143e-08 3.2602248e-08 2.8352645e-08 -388.64672 0 Loop time of 0.7586 on 1 procs for 950 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 = -388.645967444 -388.646717596 -388.646717596 Force two-norm initial, final = 0.210497 1.16011e-10 Force max component initial, final = 0.14101 9.39036e-11 Final line search alpha, max atom move = 1 9.39036e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63614 | 0.63614 | 0.63614 | 0.0 | 83.86 Neigh | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.74 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 3.23 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.12 Other | | 0.07605 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1478242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478242 -388.64833 -388.64833 -12.097977 25.865013 -27.865816 -34.293129 -388.64833 0 1478300 -388.64834 -388.64834 2.3423987 1.1271686 1.8901509 4.0098767 -388.64834 0 1478400 -388.64834 -388.64834 -0.73317835 -0.67707388 -1.1240871 -0.39837403 -388.64834 0 1478500 -388.64834 -388.64834 0.31708334 0.59804239 0.236762 0.11644562 -388.64834 0 1478600 -388.64834 -388.64834 0.015178973 0.03166182 -0.042088097 0.055963197 -388.64834 0 1478700 -388.64834 -388.64834 0.0063974725 0.0063668413 0.007206501 0.0056190752 -388.64834 0 1478800 -388.64834 -388.64834 -1.7071288e-05 -4.3059653e-06 -3.3241111e-05 -1.3666787e-05 -388.64834 0 1478900 -388.64834 -388.64834 5.0808468e-08 3.4915811e-08 5.2149657e-08 6.5359936e-08 -388.64834 0 1479000 -388.64834 -388.64834 -2.4860628e-08 -3.3479936e-08 -1.6126365e-08 -2.4975584e-08 -388.64834 0 1479100 -388.64834 -388.64834 2.9649269e-09 7.1357588e-09 5.359702e-09 -3.6006803e-09 -388.64834 0 1479109 -388.64834 -388.64834 -3.1240652e-09 1.1892785e-08 -1.0297277e-08 -1.0967703e-08 -388.64834 0 Loop time of 0.647369 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648334158 -388.648343811 -388.648343811 Force two-norm initial, final = 0.062144 2.37016e-11 Force max component initial, final = 0.0414831 1.43849e-11 Final line search alpha, max atom move = 1 1.43849e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55765 | 0.55765 | 0.55765 | 0.0 | 86.14 Neigh | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.22 Comm | 0.021409 | 0.021409 | 0.021409 | 0.0 | 3.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.13 Other | | 0.06587 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1479109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479109 -388.6619 -388.6619 -71.389952 -67.831097 -4.0658846 -142.27287 -388.6619 0 1479200 -388.66243 -388.66243 -0.8051953 -12.844886 -1.7411523 12.170452 -388.66243 0 1479300 -388.66249 -388.66249 0.08364849 -0.73316687 -1.7532172 2.7373296 -388.66249 0 1479400 -388.66249 -388.66249 0.29584124 0.18238165 0.11072203 0.59442004 -388.66249 0 1479500 -388.66249 -388.66249 -0.002222783 0.070126641 -0.011459072 -0.065335918 -388.66249 0 1479600 -388.66249 -388.66249 -0.00012705907 7.4523002e-05 -0.001560636 0.0011049358 -388.66249 0 1479700 -388.66249 -388.66249 -0.00045682106 -0.00044632696 -0.0004143302 -0.00050980603 -388.66249 0 1479800 -388.66249 -388.66249 9.8035519e-07 5.7435386e-06 -1.2260579e-06 -1.5764151e-06 -388.66249 0 1479900 -388.66249 -388.66249 3.7258288e-08 4.771482e-08 6.083116e-08 3.228885e-09 -388.66249 0 1480000 -388.66249 -388.66249 9.1417578e-09 5.5895374e-09 1.6383717e-08 5.4520187e-09 -388.66249 0 1480055 -388.66249 -388.66249 -1.7261049e-09 -6.5939819e-10 -4.4897899e-09 -2.9126474e-11 -388.66249 0 Loop time of 0.765544 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 = -388.661899448 -388.662486719 -388.662486719 Force two-norm initial, final = 0.195584 6.52823e-12 Force max component initial, final = 0.172096 5.42893e-12 Final line search alpha, max atom move = 1 5.42893e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59676 | 0.59676 | 0.59676 | 0.0 | 77.95 Neigh | 0.069562 | 0.069562 | 0.069562 | 0.0 | 9.09 Comm | 0.027704 | 0.027704 | 0.027704 | 0.0 | 3.62 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.12 Other | | 0.07039 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1480055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480055 -388.68621 -388.68621 -112.31785 -141.23841 18.914612 -214.62975 -388.68621 0 1480100 -388.6876 -388.6876 -8.9733723 -11.937232 -13.29662 -1.6862657 -388.6876 0 1480200 -388.68767 -388.68767 -10.426269 -8.0468127 -7.1004249 -16.131568 -388.68767 0 1480300 -388.68771 -388.68771 0.072851579 -4.7324393 2.1935654 2.7574286 -388.68771 0 1480400 -388.68775 -388.68775 -0.61103664 -0.68849389 -0.31196724 -0.8326488 -388.68775 0 1480500 -388.68775 -388.68775 0.016454765 0.01328117 0.023814543 0.012268583 -388.68775 0 1480600 -388.68775 -388.68775 5.0090135e-07 7.3621402e-06 -1.4293293e-05 8.4338566e-06 -388.68775 0 1480700 -388.68775 -388.68775 -6.7674718e-07 -3.2539423e-07 -4.1051859e-07 -1.2943287e-06 -388.68775 0 1480800 -388.68775 -388.68775 1.2303512e-09 -7.5778981e-09 1.118471e-09 1.0150481e-08 -388.68775 0 1480844 -388.68775 -388.68775 1.8310091e-09 2.0557025e-09 -1.3961523e-09 4.8334771e-09 -388.68775 0 Loop time of 0.641611 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 = -388.686208149 -388.68774861 -388.68774861 Force two-norm initial, final = 0.323061 1.215e-11 Force max component initial, final = 0.259546 5.84517e-12 Final line search alpha, max atom move = 1 5.84517e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50109 | 0.50109 | 0.50109 | 0.0 | 78.10 Neigh | 0.056663 | 0.056663 | 0.056663 | 0.0 | 8.83 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.68 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.11 Other | | 0.05936 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480844 -388.71852 -388.71852 -129.52974 -172.12491 31.736919 -248.20122 -388.71852 0 1480900 -388.72038 -388.72038 -22.363923 -39.884777 -14.776267 -12.430726 -388.72038 0 1481000 -388.72047 -388.72047 0.017928612 -0.17692026 1.0058348 -0.77512875 -388.72047 0 1481100 -388.72047 -388.72047 -0.028292213 -1.1273654 0.64541436 0.39707437 -388.72047 0 1481200 -388.72047 -388.72047 0.00031542289 -0.00072870546 -9.5525448e-05 0.0017704996 -388.72047 0 1481300 -388.72047 -388.72047 -0.00017620341 -0.00021450566 -0.00014251522 -0.00017158934 -388.72047 0 1481400 -388.72047 -388.72047 7.7622798e-10 -8.6347652e-09 -1.3110373e-08 2.4073822e-08 -388.72047 0 1481500 -388.72047 -388.72047 -6.0444387e-09 6.1602146e-09 -2.3882495e-08 -4.1103614e-10 -388.72047 0 1481506 -388.72047 -388.72047 2.0986035e-08 1.8120869e-08 2.9628885e-08 1.5208351e-08 -388.72047 0 Loop time of 0.565125 on 1 procs for 662 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 = -388.718520669 -388.720474272 -388.720474272 Force two-norm initial, final = 0.382674 4.58958e-11 Force max component initial, final = 0.30003 3.57966e-11 Final line search alpha, max atom move = 1 3.57966e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43603 | 0.43603 | 0.43603 | 0.0 | 77.16 Neigh | 0.0548 | 0.0548 | 0.0548 | 0.0 | 9.70 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 3.64 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.11 Other | | 0.05295 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481506 -388.7576 -388.7576 -185.62998 -217.18086 11.940863 -351.64996 -388.7576 0 1481600 -388.76063 -388.76063 -19.965598 -10.325033 -19.977004 -29.594758 -388.76063 0 1481700 -388.76072 -388.76072 0.1741646 -1.3893106 -1.5623541 3.4741586 -388.76072 0 1481800 -388.76073 -388.76073 1.7867393 3.708952 2.8733388 -1.222073 -388.76073 0 1481900 -388.76073 -388.76073 -0.194793 -0.16081919 -0.49641037 0.072850576 -388.76073 0 1482000 -388.76073 -388.76073 -0.033487695 -0.031078791 -0.035008593 -0.034375702 -388.76073 0 1482100 -388.76073 -388.76073 -0.0031953972 0.01921879 -0.012069452 -0.016735529 -388.76073 0 1482200 -388.76073 -388.76073 -0.00026215167 5.0588532e-05 -0.0010183152 0.00018127171 -388.76073 0 1482300 -388.76073 -388.76073 -3.5955133e-06 -4.1361916e-06 -3.0181485e-06 -3.6321998e-06 -388.76073 0 1482400 -388.76073 -388.76073 3.925482e-11 2.0944479e-09 -1.4880643e-09 -4.8861909e-10 -388.76073 0 1482408 -388.76073 -388.76073 -4.3662475e-09 -3.0738176e-09 -5.9206301e-09 -4.1042947e-09 -388.76073 0 Loop time of 0.792992 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757601675 -388.760727687 -388.760727687 Force two-norm initial, final = 0.517699 9.97994e-12 Force max component initial, final = 0.424919 7.1493e-12 Final line search alpha, max atom move = 1 7.1493e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5975 | 0.5975 | 0.5975 | 0.0 | 75.35 Neigh | 0.09343 | 0.09343 | 0.09343 | 0.0 | 11.78 Comm | 0.029224 | 0.029224 | 0.029224 | 0.0 | 3.69 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.11 Other | | 0.07177 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 228 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 : 1482408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482408 -388.80949 -388.80949 -260.34917 -240.87024 -22.334798 -517.84248 -388.80949 0 1482500 -388.81482 -388.81482 5.7179438 14.856518 9.8593147 -7.5620017 -388.81482 0 1482600 -388.81492 -388.81492 3.4676783 3.9456589 3.1936193 3.2637565 -388.81492 0 1482700 -388.81492 -388.81492 -0.0045546313 -0.80651959 0.57456799 0.2182877 -388.81492 0 1482800 -388.81492 -388.81492 -0.0093638604 0.016441061 0.040786067 -0.085318709 -388.81492 0 1482900 -388.81492 -388.81492 0.056976372 0.070898953 0.018880795 0.081149369 -388.81492 0 1483000 -388.81492 -388.81492 0.0094000886 0.01009062 0.0080382391 0.010071407 -388.81492 0 1483100 -388.81492 -388.81492 1.7875298e-05 0.00017021443 -0.00041962978 0.00030304124 -388.81492 0 1483200 -388.81492 -388.81492 -1.4552604e-07 -6.3462549e-06 5.5725613e-06 3.371155e-07 -388.81492 0 1483273 -388.81492 -388.81492 2.8331258e-08 2.2922882e-08 3.0396148e-08 3.1674742e-08 -388.81492 0 Loop time of 0.74168 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 = -388.809493848 -388.814924897 -388.814924897 Force two-norm initial, final = 0.711672 6.56259e-11 Force max component initial, final = 0.625424 3.82565e-11 Final line search alpha, max atom move = 1 3.82565e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56856 | 0.56856 | 0.56856 | 0.0 | 76.66 Neigh | 0.076621 | 0.076621 | 0.076621 | 0.0 | 10.33 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 3.66 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.12 Other | | 0.06832 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 184 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 : 1483273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483273 -388.88184 -388.88184 -289.50229 -168.68535 -40.559457 -659.26207 -388.88184 0 1483300 -388.88825 -388.88825 49.088705 10.430916 76.818906 60.016292 -388.88825 0 1483400 -388.88926 -388.88926 2.4182302 -0.08845066 5.4168647 1.9262764 -388.88926 0 1483500 -388.88928 -388.88928 -0.26012085 -0.09669271 -0.15681795 -0.5268519 -388.88928 0 1483600 -388.88928 -388.88928 0.070481469 0.038105951 0.55399997 -0.38066151 -388.88928 0 1483700 -388.88928 -388.88928 -0.33734985 -0.36480165 -0.31964683 -0.32760107 -388.88928 0 1483768 -388.88928 -388.88928 -0.0079684964 -0.0081450924 -0.0098121121 -0.0059482846 -388.88928 0 Loop time of 0.43168 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881841016 -388.889284166 -388.889284166 Force two-norm initial, final = 0.849646 1.72083e-05 Force max component initial, final = 0.795679 1.18321e-05 Final line search alpha, max atom move = 1 1.18321e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33333 | 0.33333 | 0.33333 | 0.0 | 77.22 Neigh | 0.041905 | 0.041905 | 0.041905 | 0.0 | 9.71 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 3.60 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.11 Other | | 0.04032 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1483768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483768 -388.97453 -388.97453 -249.08818 -45.118218 -15.80768 -686.33863 -388.97453 0 1483800 -388.98126 -388.98126 -0.78147761 4.5449879 -7.1948518 0.305431 -388.98126 0 1483900 -388.98165 -388.98165 10.48785 16.248532 13.437198 1.7778211 -388.98165 0 1484000 -388.98166 -388.98166 -0.66716851 -0.20075586 -0.36183505 -1.4389146 -388.98166 0 1484100 -388.98166 -388.98166 -2.3933156 -4.0435302 -1.7715508 -1.3648657 -388.98166 0 1484200 -388.98166 -388.98166 -0.044616817 -0.021898826 -0.018415507 -0.093536118 -388.98166 0 1484300 -388.98166 -388.98166 -0.00084918315 0.0015146838 0.0049830767 -0.0090453099 -388.98166 0 1484400 -388.98166 -388.98166 -0.038621495 -0.03481514 -0.0454244 -0.035624945 -388.98166 0 1484500 -388.98166 -388.98166 0.00023585193 -0.00062756033 -0.00030694812 0.0016420642 -388.98166 0 1484600 -388.98166 -388.98166 1.5691971e-05 1.37755e-05 1.6397951e-05 1.6902461e-05 -388.98166 0 1484700 -388.98166 -388.98166 -2.5848241e-09 7.5436433e-09 6.1848914e-09 -2.1483007e-08 -388.98166 0 1484800 -388.98166 -388.98166 1.4405089e-09 -1.6338067e-09 -2.475309e-10 6.2028643e-09 -388.98166 0 1484894 -388.98166 -388.98166 -1.6828096e-09 -2.3439159e-09 -1.6689696e-09 -1.0355433e-09 -388.98166 0 Loop time of 0.897475 on 1 procs for 1126 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974525804 -388.981660834 -388.981660834 Force two-norm initial, final = 0.861774 3.79225e-12 Force max component initial, final = 0.827779 2.82506e-12 Final line search alpha, max atom move = 1 2.82506e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71143 | 0.71143 | 0.71143 | 0.0 | 79.27 Neigh | 0.069477 | 0.069477 | 0.069477 | 0.0 | 7.74 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 3.55 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.11 Other | | 0.0835 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484894 -389.07683 -389.07683 -193.60294 37.106165 17.21942 -635.1344 -389.07683 0 1484900 -389.08091 -389.08091 -103.54948 -109.6737 -105.08249 -95.892267 -389.08091 0 1485000 -389.08267 -389.08267 25.616075 18.901043 22.347172 35.600011 -389.08267 0 1485100 -389.08274 -389.08274 4.3610902 8.0357088 7.7428725 -2.6953105 -389.08274 0 1485200 -389.08275 -389.08275 -1.6960116 0.29337665 1.0741399 -6.4555515 -389.08275 0 1485300 -389.08275 -389.08275 -0.49014343 -0.31069839 -0.72854891 -0.43118297 -389.08275 0 1485400 -389.08275 -389.08275 -0.19618524 -0.68734665 -0.027118498 0.12590942 -389.08275 0 1485500 -389.08275 -389.08275 -0.17938034 -0.063105511 -0.027496898 -0.44753863 -389.08275 0 1485600 -389.08275 -389.08275 -0.59085937 -0.51619914 -0.62437056 -0.63200841 -389.08275 0 1485700 -389.08275 -389.08275 0.00089284594 0.0068249791 -0.0047883978 0.00064195655 -389.08275 0 1485800 -389.08275 -389.08275 0.00034710446 0.00037521091 0.00020485434 0.00046124814 -389.08275 0 1485900 -389.08275 -389.08275 9.4507277e-06 6.2441313e-06 1.1571345e-05 1.0536706e-05 -389.08275 0 1486000 -389.08275 -389.08275 5.0660809e-08 1.7648387e-07 3.6519692e-07 -3.8969837e-07 -389.08275 0 1486100 -389.08275 -389.08275 -2.7052867e-09 -4.1962713e-10 -3.35901e-08 2.5893867e-08 -389.08275 0 1486146 -389.08275 -389.08275 -9.9155077e-09 -8.4884513e-09 -9.2643376e-09 -1.1993734e-08 -389.08275 0 Loop time of 1.03846 on 1 procs for 1252 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076825302 -389.08275265 -389.08275265 Force two-norm initial, final = 0.80178 2.17791e-11 Force max component initial, final = 0.765637 1.44637e-11 Final line search alpha, max atom move = 1 1.44637e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78046 | 0.78046 | 0.78046 | 0.0 | 75.16 Neigh | 0.12283 | 0.12283 | 0.12283 | 0.0 | 11.83 Comm | 0.038308 | 0.038308 | 0.038308 | 0.0 | 3.69 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.11 Other | | 0.09548 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 306 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486146 -389.17779 -389.17779 -164.52195 54.081426 15.872399 -563.51967 -389.17779 0 1486200 -389.18231 -389.18231 18.993279 57.264876 14.553258 -14.838298 -389.18231 0 1486300 -389.18239 -389.18239 -0.90566939 -1.2829757 -0.91257988 -0.52145261 -389.18239 0 1486400 -389.18239 -389.18239 -0.7422907 -0.55354332 -0.73073029 -0.94259849 -389.18239 0 1486500 -389.18239 -389.18239 -0.19100842 -0.32550208 0.10130488 -0.34882807 -389.18239 0 1486600 -389.18239 -389.18239 -0.020865094 -0.038696422 0.00062502631 -0.024523886 -389.18239 0 1486700 -389.18239 -389.18239 -5.424971e-05 -0.00012083334 -2.4300642e-05 -1.7615145e-05 -389.18239 0 1486800 -389.18239 -389.18239 -6.459909e-07 4.4633428e-07 -1.1406421e-06 -1.2436648e-06 -389.18239 0 1486900 -389.18239 -389.18239 2.6500143e-08 1.0961844e-07 1.3346187e-07 -1.6357989e-07 -389.18239 0 1487000 -389.18239 -389.18239 1.4920471e-09 1.3974863e-09 7.3971351e-10 2.3389416e-09 -389.18239 0 1487011 -389.18239 -389.18239 -6.4844899e-10 -2.7276622e-10 -6.1717533e-10 -1.0554054e-09 -389.18239 0 Loop time of 0.652925 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177790481 -389.182391855 -389.182391855 Force two-norm initial, final = 0.715202 4.0785e-12 Force max component initial, final = 0.679086 1.27234e-12 Final line search alpha, max atom move = 1 1.27234e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53737 | 0.53737 | 0.53737 | 0.0 | 82.30 Neigh | 0.029237 | 0.029237 | 0.029237 | 0.0 | 4.48 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 3.32 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.12 Other | | 0.06365 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 71 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 : 1487011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487011 -389.26892 -389.26892 -185.81513 7.6295296 -19.602433 -545.47248 -389.26892 0 1487100 -389.27304 -389.27304 -5.1817683 0.67697075 -13.695233 -2.5270425 -389.27304 0 1487200 -389.27305 -389.27305 0.63787919 0.10677052 1.0826213 0.72424575 -389.27305 0 1487300 -389.27305 -389.27305 0.046281856 -0.22130658 0.25054416 0.109608 -389.27305 0 1487400 -389.27305 -389.27305 0.0032130369 0.05367866 0.0013404392 -0.045379989 -389.27305 0 1487500 -389.27305 -389.27305 5.1687585e-05 -7.8021483e-05 -0.00044381253 0.00067689677 -389.27305 0 1487518 -389.27305 -389.27305 7.2138394e-06 7.1093612e-06 6.8677729e-06 7.6643841e-06 -389.27305 0 Loop time of 0.403852 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268915155 -389.273054261 -389.273054261 Force two-norm initial, final = 0.687087 1.73511e-08 Force max component initial, final = 0.65718 9.23713e-09 Final line search alpha, max atom move = 1 9.23713e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32328 | 0.32328 | 0.32328 | 0.0 | 80.05 Neigh | 0.027522 | 0.027522 | 0.027522 | 0.0 | 6.81 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 3.45 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03857 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 71 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 : 1487518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487518 -389.34659 -389.34659 -217.69998 -64.593727 -52.820848 -535.68536 -389.34659 0 1487600 -389.35026 -389.35026 25.405725 17.921565 21.636057 36.659555 -389.35026 0 1487700 -389.35034 -389.35034 7.6378422 8.9719509 12.048831 1.8927446 -389.35034 0 1487800 -389.35035 -389.35035 -5.0553164 -7.2712317 -6.5546606 -1.340057 -389.35035 0 1487900 -389.35035 -389.35035 -0.034841012 -0.0073966692 -0.047584529 -0.049541838 -389.35035 0 1488000 -389.35035 -389.35035 0.00020096596 0.00011595219 0.00027858581 0.00020835987 -389.35035 0 1488100 -389.35035 -389.35035 1.5602212e-06 2.1748116e-06 2.1119273e-06 3.9392481e-07 -389.35035 0 1488200 -389.35035 -389.35035 -6.8475172e-10 -2.1771518e-08 -2.9251666e-09 2.2642429e-08 -389.35035 0 1488300 -389.35035 -389.35035 -2.9823812e-09 -1.4180099e-08 3.6551194e-09 1.5778363e-09 -389.35035 0 1488322 -389.35035 -389.35035 2.525804e-09 2.6071184e-09 3.4433849e-09 1.5269086e-09 -389.35035 0 Loop time of 0.703505 on 1 procs for 804 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 = -389.346593491 -389.350349631 -389.350349631 Force two-norm initial, final = 0.67744 6.77024e-12 Force max component initial, final = 0.645217 4.1458e-12 Final line search alpha, max atom move = 1 4.1458e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51328 | 0.51328 | 0.51328 | 0.0 | 72.96 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 14.47 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 3.68 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.11 Other | | 0.06159 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 246 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488322 -389.4075 -389.4075 -222.82049 -117.72306 -70.345899 -480.39252 -389.4075 0 1488400 -389.41034 -389.41034 7.065397 9.5944026 7.7480406 3.8537477 -389.41034 0 1488500 -389.41036 -389.41036 0.018602577 6.0182662 -2.5059044 -3.4565541 -389.41036 0 1488600 -389.41037 -389.41037 -0.71711321 -0.68835338 -0.44653532 -1.0164509 -389.41037 0 1488700 -389.41037 -389.41037 0.23463415 0.17158859 0.2128298 0.31948406 -389.41037 0 1488800 -389.41037 -389.41037 -0.0007569573 0.00060968253 -0.006595163 0.0037146086 -389.41037 0 1488900 -389.41037 -389.41037 -0.00017650833 -0.0003192177 -0.00015414636 -5.6160943e-05 -389.41037 0 1489000 -389.41037 -389.41037 -1.1267356e-06 -2.2138547e-06 -1.2816972e-06 1.1534503e-07 -389.41037 0 1489100 -389.41037 -389.41037 -1.6621837e-07 -1.9270726e-07 -1.5901196e-07 -1.4693588e-07 -389.41037 0 1489200 -389.41037 -389.41037 -2.4125359e-08 -2.9826849e-08 -2.8918121e-08 -1.3631106e-08 -389.41037 0 1489282 -389.41037 -389.41037 1.1400587e-09 1.0856107e-09 1.9171065e-09 4.174589e-10 -389.41037 0 Loop time of 0.73533 on 1 procs for 960 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 = -389.407496198 -389.410372511 -389.410372511 Force two-norm initial, final = 0.619883 4.40589e-12 Force max component initial, final = 0.578437 2.30741e-12 Final line search alpha, max atom move = 1 2.30741e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6003 | 0.6003 | 0.6003 | 0.0 | 81.64 Neigh | 0.03795 | 0.03795 | 0.03795 | 0.0 | 5.16 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 3.32 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.11 Other | | 0.07161 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1489282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489282 -389.4475 -389.4475 -189.66706 -155.3157 -76.401161 -337.28431 -389.4475 0 1489300 -389.44875 -389.44875 1.4197849 16.550473 -9.5153853 -2.7757333 -389.44875 0 1489400 -389.44893 -389.44893 -0.72512822 -0.73088886 -0.72020512 -0.72429067 -389.44893 0 1489500 -389.44893 -389.44893 -0.40211934 -0.48217473 -0.32980372 -0.39437958 -389.44893 0 1489600 -389.44893 -389.44893 1.5739382e-06 -0.00046208075 -0.00042782684 0.00089462941 -389.44893 0 1489700 -389.44893 -389.44893 -1.6783232e-06 -1.8757271e-06 -2.0778666e-06 -1.0813757e-06 -389.44893 0 1489800 -389.44893 -389.44893 -7.2401731e-09 -1.0984728e-08 -1.0263597e-08 -4.7219415e-10 -389.44893 0 1489832 -389.44893 -389.44893 8.8457275e-10 1.2278054e-09 -5.9779492e-10 2.0237078e-09 -389.44893 0 Loop time of 0.426047 on 1 procs for 550 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 = -389.447500766 -389.448934849 -389.448934849 Force two-norm initial, final = 0.467896 3.19708e-12 Force max component initial, final = 0.405991 2.43615e-12 Final line search alpha, max atom move = 1 2.43615e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35285 | 0.35285 | 0.35285 | 0.0 | 82.82 Neigh | 0.01633 | 0.01633 | 0.01633 | 0.0 | 3.83 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 3.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.04224 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489832 -389.46304 -389.46304 -101.06398 -156.08007 -53.291717 -93.820166 -389.46304 0 1489900 -389.46314 -389.46314 0.28078929 -0.070405847 0.32870896 0.58406476 -389.46314 0 1490000 -389.46314 -389.46314 0.012921669 0.045863688 -0.013806966 0.0067082843 -389.46314 0 1490100 -389.46314 -389.46314 -0.069189702 -0.059038786 -0.11759915 -0.030931171 -389.46314 0 1490200 -389.46314 -389.46314 0.00030269467 -0.012053125 -0.00059838136 0.01355959 -389.46314 0 1490300 -389.46314 -389.46314 5.9331608e-05 1.3041464e-05 -1.1423305e-05 0.00017637666 -389.46314 0 1490400 -389.46314 -389.46314 4.1529184e-06 1.6153182e-05 -8.8410014e-06 5.1465749e-06 -389.46314 0 1490500 -389.46314 -389.46314 1.8997978e-07 2.3949255e-07 2.1035875e-08 3.0941093e-07 -389.46314 0 1490600 -389.46314 -389.46314 2.5512587e-09 2.647451e-09 -6.3589466e-10 5.6422199e-09 -389.46314 0 1490700 -389.46314 -389.46314 3.2417936e-09 5.8682479e-09 -4.2413258e-10 4.2812653e-09 -389.46314 0 1490704 -389.46314 -389.46314 1.6717631e-09 -7.4215091e-10 3.0265086e-09 2.7309315e-09 -389.46314 0 Loop time of 0.646121 on 1 procs for 872 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463041743 -389.463143474 -389.463143474 Force two-norm initial, final = 0.229886 7.12293e-12 Force max component initial, final = 0.187824 3.64146e-12 Final line search alpha, max atom move = 1 3.64146e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54351 | 0.54351 | 0.54351 | 0.0 | 84.12 Neigh | 0.016416 | 0.016416 | 0.016416 | 0.0 | 2.54 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 3.22 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.06442 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1490704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490704 -389.45326 -389.45326 17.188081 -103.20792 4.8151202 149.95704 -389.45326 0 1490800 -389.45357 -389.45357 -2.6249174 0.8306293 -3.7168332 -4.9885482 -389.45357 0 1490900 -389.45357 -389.45357 -0.20190901 -0.076727893 -0.31114191 -0.21785724 -389.45357 0 1491000 -389.45357 -389.45357 -0.0051745847 -0.0084735835 -0.0057657039 -0.0012844667 -389.45357 0 1491012 -389.45357 -389.45357 -0.025725057 0.04338947 -0.080954479 -0.039610162 -389.45357 0 Loop time of 0.240211 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453255092 -389.45356554 -389.45356554 Force two-norm initial, final = 0.225764 0.000122815 Force max component initial, final = 0.180432 9.74076e-05 Final line search alpha, max atom move = 1 9.74076e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19842 | 0.19842 | 0.19842 | 0.0 | 82.60 Neigh | 0.0099528 | 0.0099528 | 0.0099528 | 0.0 | 4.14 Comm | 0.0078702 | 0.0078702 | 0.0078702 | 0.0 | 3.28 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.13 Other | | 0.02361 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1491012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491012 -389.42325 -389.42325 99.423981 -36.665901 46.634968 288.30288 -389.42325 0 1491100 -389.4243 -389.4243 0.54752231 -0.28871087 -0.36292761 2.2942054 -389.4243 0 1491200 -389.42431 -389.42431 -0.75551122 -1.1977875 -1.4508812 0.38213508 -389.42431 0 1491300 -389.42431 -389.42431 0.70933086 1.0421585 0.98700822 0.098825881 -389.42431 0 1491400 -389.42431 -389.42431 -0.039810319 0.13231639 -0.12115857 -0.13058878 -389.42431 0 1491500 -389.42431 -389.42431 0.0010935018 -0.0019081796 0.0097811855 -0.0045925006 -389.42431 0 1491518 -389.42431 -389.42431 -0.0020455765 -0.0019574841 -0.003734374 -0.00044487149 -389.42431 0 Loop time of 0.413295 on 1 procs for 506 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 = -389.423246146 -389.424306042 -389.424306042 Force two-norm initial, final = 0.370307 5.14501e-06 Force max component initial, final = 0.346901 4.49394e-06 Final line search alpha, max atom move = 1 4.49394e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34157 | 0.34157 | 0.34157 | 0.0 | 82.65 Neigh | 0.014152 | 0.014152 | 0.014152 | 0.0 | 3.42 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 3.35 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.13 Other | | 0.04309 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1491518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491518 -389.3786 -389.3786 132.72667 5.9726694 60.525055 331.68228 -389.3786 0 1491600 -389.38016 -389.38016 -2.7999023 -1.8322827 -1.9244494 -4.6429747 -389.38016 0 1491700 -389.38016 -389.38016 0.28084496 -2.1597426 -0.32744708 3.3297246 -389.38016 0 1491800 -389.38016 -389.38016 -0.4610079 0.44560283 0.20951074 -2.0381373 -389.38016 0 1491900 -389.38016 -389.38016 -0.11101691 -1.6533304 -0.62151181 1.9417915 -389.38016 0 1492000 -389.38016 -389.38016 -0.016633248 -0.001440833 -0.04366961 -0.0047893007 -389.38016 0 1492100 -389.38016 -389.38016 -0.00021813656 -0.00021454636 -0.00016904856 -0.00027081475 -389.38016 0 1492200 -389.38016 -389.38016 -0.00016641326 -0.0002096818 -0.00014168737 -0.00014787061 -389.38016 0 1492300 -389.38016 -389.38016 5.9002539e-08 7.4775997e-08 6.6985812e-08 3.524581e-08 -389.38016 0 1492400 -389.38016 -389.38016 -1.4209699e-09 -5.4505566e-09 -1.1475834e-09 2.3352302e-09 -389.38016 0 1492495 -389.38016 -389.38016 1.367792e-08 2.5386597e-08 1.061724e-08 5.0299231e-09 -389.38016 0 Loop time of 0.752508 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378604941 -389.380163568 -389.380163568 Force two-norm initial, final = 0.429225 3.46959e-11 Force max component initial, final = 0.399144 3.0558e-11 Final line search alpha, max atom move = 1 3.0558e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6307 | 0.6307 | 0.6307 | 0.0 | 83.81 Neigh | 0.020456 | 0.020456 | 0.020456 | 0.0 | 2.72 Comm | 0.024425 | 0.024425 | 0.024425 | 0.0 | 3.25 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.12 Other | | 0.07585 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1492495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492495 -389.32406 -389.32406 115.43126 -17.157699 49.203811 314.24767 -389.32406 0 1492500 -389.32537 -389.32537 -52.442961 -53.485489 -29.223372 -74.62002 -389.32537 0 1492600 -389.32571 -389.32571 -4.7301336 -7.0595949 -1.7144121 -5.4163938 -389.32571 0 1492700 -389.32571 -389.32571 -0.60946608 0.56548009 -0.42160771 -1.9722706 -389.32571 0 1492800 -389.32571 -389.32571 0.32190741 -0.49759819 0.1748416 1.2884788 -389.32571 0 1492900 -389.32571 -389.32571 0.10134988 0.036101263 0.19903906 0.068909303 -389.32571 0 1493000 -389.32571 -389.32571 -0.00025958764 0.0014712828 -0.0010289563 -0.0012210894 -389.32571 0 1493100 -389.32571 -389.32571 -2.6243766e-06 -5.3362838e-06 -3.8365594e-06 1.2997133e-06 -389.32571 0 1493200 -389.32571 -389.32571 4.1136217e-08 1.0706568e-07 7.8854035e-08 -6.251107e-08 -389.32571 0 1493278 -389.32571 -389.32571 -1.3043434e-09 -1.2444958e-09 -2.4454867e-10 -2.4239857e-09 -389.32571 0 Loop time of 0.609869 on 1 procs for 783 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 = -389.324055784 -389.325711294 -389.325711294 Force two-norm initial, final = 0.41164 7.41575e-12 Force max component initial, final = 0.378219 2.91705e-12 Final line search alpha, max atom move = 1 2.91705e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50553 | 0.50553 | 0.50553 | 0.0 | 82.89 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 3.75 Comm | 0.019885 | 0.019885 | 0.019885 | 0.0 | 3.26 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.12 Other | | 0.06068 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493278 -389.37989 -389.37989 -95.769246 -4.725327 -21.819174 -260.76324 -389.37989 0 1493300 -389.3811 -389.3811 3.4758028 16.022901 -11.944591 6.3490989 -389.3811 0 1493400 -389.38115 -389.38115 -0.26556943 -0.51052707 0.2046821 -0.49086333 -389.38115 0 1493500 -389.38115 -389.38115 0.038790236 0.47146082 -0.14047173 -0.21461838 -389.38115 0 1493600 -389.38115 -389.38115 -0.0015915725 0.059877531 0.10045844 -0.16511069 -389.38115 0 1493700 -389.38115 -389.38115 0.0057923067 -0.029351612 -0.011845679 0.05857421 -389.38115 0 1493800 -389.38115 -389.38115 0.0021933788 0.0014820729 0.0030845391 0.0020135244 -389.38115 0 1493900 -389.38115 -389.38115 0.00023279034 -0.00011977158 0.00063607072 0.00018207188 -389.38115 0 1494000 -389.38115 -389.38115 -1.4105803e-05 -1.2179253e-05 -1.200863e-05 -1.8129525e-05 -389.38115 0 1494100 -389.38115 -389.38115 -7.7499072e-09 -1.0296117e-08 -2.0183106e-08 7.2295009e-09 -389.38115 0 1494200 -389.38115 -389.38115 -8.2438054e-09 -7.3290139e-09 -1.2341156e-08 -5.0612461e-09 -389.38115 0 1494222 -389.38115 -389.38115 -5.7730283e-09 -9.7816712e-09 -8.2586465e-09 7.2123273e-10 -389.38115 0 Loop time of 0.688298 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379888604 -389.381149061 -389.381149061 Force two-norm initial, final = 0.339951 1.63733e-11 Force max component initial, final = 0.313887 1.17725e-11 Final line search alpha, max atom move = 1 1.17725e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58229 | 0.58229 | 0.58229 | 0.0 | 84.60 Neigh | 0.014384 | 0.014384 | 0.014384 | 0.0 | 2.09 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 3.21 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.12 Other | | 0.06846 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 36 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 : 1494222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494222 -389.32452 -389.32452 96.890588 -39.069314 59.805281 269.9358 -389.32452 0 1494300 -389.32579 -389.32579 1.2545881 1.2504505 1.2603757 1.2529381 -389.32579 0 1494400 -389.32579 -389.32579 0.055568905 0.057641815 0.039831877 0.069233022 -389.32579 0 1494500 -389.32579 -389.32579 0.085039089 0.12256927 -0.074243683 0.20679167 -389.32579 0 1494600 -389.32579 -389.32579 -0.030040871 -0.014560116 -0.036897848 -0.038664651 -389.32579 0 1494700 -389.32579 -389.32579 -2.58615e-06 -0.00048963356 8.0473479e-05 0.00040140163 -389.32579 0 1494800 -389.32579 -389.32579 1.778314e-05 1.7567507e-05 1.7567781e-05 1.8214133e-05 -389.32579 0 1494900 -389.32579 -389.32579 -4.9386934e-08 2.1684687e-07 -2.5935556e-08 -3.3907212e-07 -389.32579 0 1494918 -389.32579 -389.32579 1.1360678e-07 1.7344362e-07 3.6688673e-07 -1.9950999e-07 -389.32579 0 Loop time of 0.533093 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 = -389.324524541 -389.325791118 -389.325791118 Force two-norm initial, final = 0.360822 6.19894e-10 Force max component initial, final = 0.324893 4.41637e-10 Final line search alpha, max atom move = 1 4.41637e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 83.71 Neigh | 0.015523 | 0.015523 | 0.015523 | 0.0 | 2.91 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 3.27 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.12 Other | | 0.05314 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1494918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494918 -389.26972 -389.26972 133.73579 50.140439 34.443354 316.62358 -389.26972 0 1495000 -389.27108 -389.27108 -5.7628979 -12.878422 4.3299841 -8.740256 -389.27108 0 1495100 -389.27109 -389.27109 -0.38838196 -1.796371 2.0141656 -1.3829405 -389.27109 0 1495200 -389.27109 -389.27109 0.096466841 0.1827475 0.21690829 -0.11025526 -389.27109 0 1495300 -389.27109 -389.27109 2.2873881e-05 -0.0011439358 0.001593165 -0.00038060754 -389.27109 0 1495400 -389.27109 -389.27109 2.2953669e-07 -1.6742896e-05 6.9726058e-06 1.0458901e-05 -389.27109 0 1495434 -389.27109 -389.27109 -7.7176614e-09 1.2086657e-07 -5.8734105e-09 -1.3814614e-07 -389.27109 0 Loop time of 0.434252 on 1 procs for 516 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 = -389.269718195 -389.27108759 -389.27108759 Force two-norm initial, final = 0.408711 2.41945e-10 Force max component initial, final = 0.381127 1.66274e-10 Final line search alpha, max atom move = 1 1.66274e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34637 | 0.34637 | 0.34637 | 0.0 | 79.76 Neigh | 0.030137 | 0.030137 | 0.030137 | 0.0 | 6.94 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 3.40 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 Other | | 0.04236 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495434 -389.22204 -389.22204 168.03614 126.21175 25.647548 352.24911 -389.22204 0 1495500 -389.22325 -389.22325 -0.56127448 -1.3614247 -0.80871487 0.48631607 -389.22325 0 1495600 -389.22326 -389.22326 -0.14268738 -0.090174008 -0.36007762 0.022189471 -389.22326 0 1495700 -389.22326 -389.22326 -0.012539499 0.011230024 -0.045787329 -0.0030611928 -389.22326 0 1495800 -389.22326 -389.22326 -0.00073851322 -0.0018553555 -0.012032217 0.011672033 -389.22326 0 1495900 -389.22326 -389.22326 1.0255153e-08 4.3905446e-07 -2.0850173e-07 -1.9978727e-07 -389.22326 0 1496000 -389.22326 -389.22326 -6.5960847e-08 -1.3792152e-07 -1.2247907e-07 6.251805e-08 -389.22326 0 1496019 -389.22326 -389.22326 -7.1604549e-09 -1.7767885e-08 -5.5365276e-09 1.8230481e-09 -389.22326 0 Loop time of 0.467259 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222039706 -389.22326061 -389.22326061 Force two-norm initial, final = 0.464237 2.8962e-11 Force max component initial, final = 0.42408 2.13932e-11 Final line search alpha, max atom move = 1 2.13932e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37977 | 0.37977 | 0.37977 | 0.0 | 81.28 Neigh | 0.026251 | 0.026251 | 0.026251 | 0.0 | 5.62 Comm | 0.015489 | 0.015489 | 0.015489 | 0.0 | 3.31 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.04506 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1496019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496019 -389.18479 -389.18479 170.63008 146.57103 22.632913 342.68629 -389.18479 0 1496100 -389.18563 -389.18563 -14.353416 -17.390835 -8.8043417 -16.865069 -389.18563 0 1496200 -389.18563 -389.18563 -0.01861283 -0.032651967 -0.073769298 0.050582774 -389.18563 0 1496300 -389.18563 -389.18563 -0.065045498 -0.058195183 -0.075641585 -0.061299726 -389.18563 0 1496400 -389.18563 -389.18563 0.01155711 -0.00018070901 0.0037530418 0.031098999 -389.18563 0 1496500 -389.18563 -389.18563 2.8949306e-05 5.8665411e-05 -1.1791951e-05 3.997446e-05 -389.18563 0 1496520 -389.18563 -389.18563 6.4375439e-08 -1.7050132e-07 4.9552867e-07 -1.3190103e-07 -389.18563 0 Loop time of 0.393696 on 1 procs for 501 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 = -389.184787695 -389.185634662 -389.185634662 Force two-norm initial, final = 0.45606 4.61577e-09 Force max component initial, final = 0.412657 9.56865e-10 Final line search alpha, max atom move = 1 9.56865e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31979 | 0.31979 | 0.31979 | 0.0 | 81.23 Neigh | 0.022551 | 0.022551 | 0.022551 | 0.0 | 5.73 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 3.32 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.11 Other | | 0.03775 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1496520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496520 -389.15838 -389.15838 185.73436 173.62874 26.055563 357.51879 -389.15838 0 1496600 -389.15912 -389.15912 4.1324071 4.8450136 5.9361154 1.6160923 -389.15912 0 1496700 -389.15914 -389.15914 -0.76060096 -2.3104235 -0.58985178 0.61847243 -389.15914 0 1496800 -389.15914 -389.15914 0.46555296 -0.060780927 1.0476563 0.40978351 -389.15914 0 1496900 -389.15914 -389.15914 1.1210913 1.484514 1.5683399 0.3104199 -389.15914 0 1497000 -389.15914 -389.15914 0.00078582438 -0.0023567969 0.003693904 0.0010203661 -389.15914 0 1497100 -389.15914 -389.15914 -0.00030500667 0.00035582555 -0.0025280839 0.0012572384 -389.15914 0 1497200 -389.15914 -389.15914 0.00011294665 0.00098096717 0.00027378718 -0.0009159144 -389.15914 0 1497300 -389.15914 -389.15914 5.9306397e-07 6.5235465e-07 6.3804585e-07 4.8879139e-07 -389.15914 0 1497400 -389.15914 -389.15914 -8.8570468e-09 3.2391315e-09 -1.6783955e-08 -1.3026316e-08 -389.15914 0 1497490 -389.15914 -389.15914 -5.115413e-10 -1.3130383e-10 -6.2336559e-10 -7.7995449e-10 -389.15914 0 Loop time of 0.75164 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 = -389.158383832 -389.159138142 -389.159138142 Force two-norm initial, final = 0.483728 2.53894e-12 Force max component initial, final = 0.430613 9.39356e-13 Final line search alpha, max atom move = 1 9.39356e-13 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62081 | 0.62081 | 0.62081 | 0.0 | 82.59 Neigh | 0.031283 | 0.031283 | 0.031283 | 0.0 | 4.16 Comm | 0.024769 | 0.024769 | 0.024769 | 0.0 | 3.30 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.13 Other | | 0.07363 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1497490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497490 -389.1414 -389.1414 174.09601 128.65139 31.680765 361.95586 -389.1414 0 1497500 -389.14186 -389.14186 -37.189774 -30.579287 -35.394559 -45.595477 -389.14186 0 1497600 -389.14207 -389.14207 0.63766628 -0.3676812 0.83189096 1.4487891 -389.14207 0 1497700 -389.14207 -389.14207 -0.0011713281 0.075906917 -0.61990624 0.54048533 -389.14207 0 1497800 -389.14207 -389.14207 -0.40289422 -0.12933985 -0.4006687 -0.67867411 -389.14207 0 1497900 -389.14207 -389.14207 0.00053474922 0.0084779632 -0.052268387 0.045394671 -389.14207 0 1498000 -389.14207 -389.14207 3.0379054e-06 -1.5849983e-05 -5.9714266e-05 8.4677965e-05 -389.14207 0 1498100 -389.14207 -389.14207 1.2286484e-06 8.3460973e-07 1.9237003e-06 9.2763507e-07 -389.14207 0 1498200 -389.14207 -389.14207 -1.3822518e-08 -1.0462332e-08 -1.4531781e-08 -1.6473442e-08 -389.14207 0 1498210 -389.14207 -389.14207 -5.5138067e-09 -7.4493764e-09 -1.5125053e-09 -7.5795385e-09 -389.14207 0 Loop time of 0.540504 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141397129 -389.142071656 -389.142071656 Force two-norm initial, final = 0.467023 1.37823e-11 Force max component initial, final = 0.43606 9.13031e-12 Final line search alpha, max atom move = 1 9.13031e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44744 | 0.44744 | 0.44744 | 0.0 | 82.78 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 3.63 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 3.36 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.05445 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 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 : 1498210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498210 -389.13276 -389.13276 146.29721 42.487473 29.463451 366.94071 -389.13276 0 1498300 -389.1334 -389.1334 -9.5281432 -7.2224499 -10.647816 -10.714163 -389.1334 0 1498400 -389.13341 -389.13341 0.079009606 0.081330809 0.19434451 -0.038646499 -389.13341 0 1498500 -389.13341 -389.13341 -0.0031872307 -0.0026981298 0.0039657736 -0.010829336 -389.13341 0 1498546 -389.13341 -389.13341 -0.001051156 0.0017817857 -0.010521833 0.0055865796 -389.13341 0 Loop time of 0.294966 on 1 procs for 336 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 = -389.132755677 -389.133410383 -389.133410383 Force two-norm initial, final = 0.448658 1.711e-05 Force max component initial, final = 0.442163 1.2683e-05 Final line search alpha, max atom move = 1 1.2683e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2274 | 0.2274 | 0.2274 | 0.0 | 77.09 Neigh | 0.028965 | 0.028965 | 0.028965 | 0.0 | 9.82 Comm | 0.010662 | 0.010662 | 0.010662 | 0.0 | 3.61 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.11 Other | | 0.02755 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1498546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498546 -389.13326 -389.13326 117.07918 -23.754665 35.643579 339.34863 -389.13326 0 1498600 -389.13376 -389.13376 -7.3023863 6.2669305 -16.303174 -11.870915 -389.13376 0 1498700 -389.13381 -389.13381 -0.33863819 -0.37609583 -0.8229795 0.18316077 -389.13381 0 1498800 -389.13381 -389.13381 -0.17857455 -0.3728582 -0.19011498 0.02724953 -389.13381 0 1498900 -389.13381 -389.13381 -0.10405885 -0.094857234 -0.12913894 -0.088180376 -389.13381 0 1499000 -389.13381 -389.13381 0.0031367162 0.0021335353 0.0037551593 0.003521454 -389.13381 0 1499100 -389.13381 -389.13381 6.3504505e-05 7.1036896e-05 4.2740274e-05 7.6736346e-05 -389.13381 0 1499200 -389.13381 -389.13381 1.2932995e-07 1.0330148e-07 1.3507381e-07 1.4961455e-07 -389.13381 0 1499300 -389.13381 -389.13381 4.9073674e-10 2.7214367e-10 6.6859253e-09 -5.4858587e-09 -389.13381 0 1499400 -389.13381 -389.13381 1.0867268e-10 -1.7915292e-10 9.493663e-10 -4.4419532e-10 -389.13381 0 1499435 -389.13381 -389.13381 2.7116603e-11 3.1358417e-10 3.4484588e-11 -2.6671895e-10 -389.13381 0 Loop time of 0.691257 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133257809 -389.133814054 -389.133814054 Force two-norm initial, final = 0.413947 9.52575e-13 Force max component initial, final = 0.408992 3.78049e-13 Final line search alpha, max atom move = 1 3.78049e-13 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57451 | 0.57451 | 0.57451 | 0.0 | 83.11 Neigh | 0.0244 | 0.0244 | 0.0244 | 0.0 | 3.53 Comm | 0.023393 | 0.023393 | 0.023393 | 0.0 | 3.38 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.12 Other | | 0.06795 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1499435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499435 -389.14428 -389.14428 96.600929 -49.63579 52.333905 287.10467 -389.14428 0 1499500 -389.14467 -389.14467 12.518214 15.027344 8.9555989 13.571699 -389.14467 0 1499600 -389.14468 -389.14468 0.74934427 -0.43841626 1.5090892 1.1773599 -389.14468 0 1499700 -389.14468 -389.14468 -0.18792651 0.051747176 -0.64339181 0.027865106 -389.14468 0 1499800 -389.14468 -389.14468 -0.77617684 -0.53784866 -1.1012876 -0.68939423 -389.14468 0 1499900 -389.14468 -389.14468 0.01332502 0.014106567 0.014248205 0.011620288 -389.14468 0 1499986 -389.14468 -389.14468 0.00010983243 0.00014902439 7.9692243e-05 0.00010078067 -389.14468 0 Loop time of 0.458555 on 1 procs for 551 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 = -389.14427566 -389.144678489 -389.144678489 Force two-norm initial, final = 0.358576 2.74934e-07 Force max component initial, final = 0.346081 1.79691e-07 Final line search alpha, max atom move = 1 1.79691e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36966 | 0.36966 | 0.36966 | 0.0 | 80.61 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 6.10 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 3.47 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.11 Other | | 0.04433 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1499986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499986 -389.16393 -389.16393 40.740348 -106.68785 60.833734 168.07516 -389.16393 0 1500000 -389.16416 -389.16416 -1.9125685 -5.7923519 -0.014173413 0.068819736 -389.16416 0 1500100 -389.1642 -389.1642 0.0059014027 0.35175506 -0.15440591 -0.17964494 -389.1642 0 1500200 -389.1642 -389.1642 -0.12173803 -0.48680539 -0.080534271 0.20212557 -389.1642 0 1500300 -389.1642 -389.1642 0.035121563 0.035643738 0.12687637 -0.057155419 -389.1642 0 1500400 -389.1642 -389.1642 -0.0015238465 -0.0016590079 -0.0015449084 -0.0013676232 -389.1642 0 1500500 -389.1642 -389.1642 -8.7392902e-06 -6.9281341e-06 -1.1267208e-05 -8.0225287e-06 -389.1642 0 1500553 -389.1642 -389.1642 -2.7678438e-09 -3.6718095e-09 -4.5453723e-09 -8.6349524e-11 -389.1642 0 Loop time of 0.465909 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163928176 -389.164200572 -389.164200572 Force two-norm initial, final = 0.256437 8.87451e-11 Force max component initial, final = 0.202627 1.73329e-11 Final line search alpha, max atom move = 1 1.73329e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38941 | 0.38941 | 0.38941 | 0.0 | 83.58 Neigh | 0.013033 | 0.013033 | 0.013033 | 0.0 | 2.80 Comm | 0.015776 | 0.015776 | 0.015776 | 0.0 | 3.39 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.04699 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 31 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 : 1500553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500553 -389.18996 -389.18996 -2.1004652 -120.27511 61.618344 52.355368 -389.18996 0 1500600 -389.19038 -389.19038 4.2983757 2.8249921 4.2476275 5.8225076 -389.19038 0 1500700 -389.19038 -389.19038 0.14037636 0.057229708 0.096840057 0.2670593 -389.19038 0 1500800 -389.19038 -389.19038 0.0024514436 -0.0025827189 0.012119378 -0.0021823276 -389.19038 0 1500900 -389.19038 -389.19038 0.0010686081 0.00065415153 0.0021474909 0.00040418176 -389.19038 0 1501000 -389.19038 -389.19038 -4.3747468e-09 6.4167599e-07 -5.6087792e-07 -9.3922308e-08 -389.19038 0 1501043 -389.19038 -389.19038 2.9155793e-08 3.365218e-08 3.4759173e-08 1.9056025e-08 -389.19038 0 Loop time of 0.360174 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18995871 -389.19037774 -389.19037774 Force two-norm initial, final = 0.19077 6.43087e-11 Force max component initial, final = 0.145008 4.19005e-11 Final line search alpha, max atom move = 1 4.19005e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30624 | 0.30624 | 0.30624 | 0.0 | 85.03 Neigh | 0.0057902 | 0.0057902 | 0.0057902 | 0.0 | 1.61 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 3.34 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.12 Other | | 0.03557 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1501043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501043 -389.22132 -389.22132 -42.999513 -124.37803 53.962335 -58.582846 -389.22132 0 1501100 -389.22205 -389.22205 0.0066002749 -0.29514893 -0.33263873 0.64758849 -389.22205 0 1501200 -389.22206 -389.22206 -0.022701693 -0.02896104 0.0037976419 -0.04294168 -389.22206 0 1501300 -389.22206 -389.22206 -2.330512e-05 -0.00047302405 0.00031228982 9.0818863e-05 -389.22206 0 1501400 -389.22206 -389.22206 6.1139924e-08 1.1946519e-06 -6.1441998e-06 5.1329676e-06 -389.22206 0 1501481 -389.22206 -389.22206 1.686113e-08 2.9472258e-08 2.6032102e-08 -4.9209693e-09 -389.22206 0 Loop time of 0.336971 on 1 procs for 438 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 = -389.221315038 -389.22205534 -389.22205534 Force two-norm initial, final = 0.201686 6.40133e-11 Force max component initial, final = 0.149951 3.55353e-11 Final line search alpha, max atom move = 1 3.55353e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28262 | 0.28262 | 0.28262 | 0.0 | 83.87 Neigh | 0.0094013 | 0.0094013 | 0.0094013 | 0.0 | 2.79 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 3.39 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.12 Other | | 0.03303 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1501481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501481 -389.25461 -389.25461 -66.727804 -104.38209 28.071499 -123.87283 -389.25461 0 1501500 -389.2554 -389.2554 -1.1628629 2.8228283 -12.661993 6.3505763 -389.2554 0 1501600 -389.25546 -389.25546 -1.2766543 -1.4116432 -3.3003926 0.88207289 -389.25546 0 1501700 -389.25546 -389.25546 -0.04161056 -0.35456474 0.021743396 0.20798966 -389.25546 0 1501759 -389.25546 -389.25546 -0.0011401379 0.017806766 -0.034040695 0.012813515 -389.25546 0 Loop time of 0.224066 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254612927 -389.255460704 -389.255460704 Force two-norm initial, final = 0.218671 4.94685e-05 Force max component initial, final = 0.149327 4.10234e-05 Final line search alpha, max atom move = 1 4.10234e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18216 | 0.18216 | 0.18216 | 0.0 | 81.30 Neigh | 0.01214 | 0.01214 | 0.01214 | 0.0 | 5.42 Comm | 0.0077052 | 0.0077052 | 0.0077052 | 0.0 | 3.44 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.03 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.13 Other | | 0.02172 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501759 -389.28619 -389.28619 -70.180406 -66.973 2.1111873 -145.6794 -389.28619 0 1501800 -389.28683 -389.28683 22.642384 17.168695 20.330023 30.428434 -389.28683 0 1501900 -389.28687 -389.28687 0.40504517 0.5341723 0.55364639 0.12731681 -389.28687 0 1502000 -389.28687 -389.28687 0.61072467 0.58323045 0.72164969 0.52729386 -389.28687 0 1502100 -389.28687 -389.28687 0.02334122 0.059665483 0.065390185 -0.055032007 -389.28687 0 1502200 -389.28687 -389.28687 0.06468324 0.14380888 0.068435395 -0.018194555 -389.28687 0 1502300 -389.28687 -389.28687 0.0028698367 -0.024009009 0.015802524 0.016815994 -389.28687 0 1502400 -389.28687 -389.28687 0.00070506896 0.0016859304 -0.0011765042 0.0016057807 -389.28687 0 1502500 -389.28687 -389.28687 1.105813e-08 -9.9290071e-07 -9.7738771e-07 2.0034628e-06 -389.28687 0 1502600 -389.28687 -389.28687 1.0601984e-08 -7.0323492e-09 2.7060108e-08 1.1778195e-08 -389.28687 0 1502624 -389.28687 -389.28687 -2.2928383e-08 -2.1325759e-08 -2.0392131e-08 -2.7067259e-08 -389.28687 0 Loop time of 0.661972 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 = -389.286186247 -389.286865449 -389.286865449 Force two-norm initial, final = 0.207018 6.40558e-11 Force max component initial, final = 0.175588 3.26265e-11 Final line search alpha, max atom move = 1 3.26265e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 82.54 Neigh | 0.02672 | 0.02672 | 0.02672 | 0.0 | 4.04 Comm | 0.022165 | 0.022165 | 0.022165 | 0.0 | 3.35 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.12 Other | | 0.06567 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1502624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502624 -389.31241 -389.31241 -42.370624 10.104239 -13.541508 -123.6746 -389.31241 0 1502700 -389.31272 -389.31272 -3.3215573 -0.43001032 1.243205 -10.777866 -389.31272 0 1502800 -389.31273 -389.31273 0.018488956 0.00083483802 -0.0064738917 0.06110592 -389.31273 0 1502900 -389.31273 -389.31273 -0.00078695555 -0.0013940667 -0.0019760818 0.0010092818 -389.31273 0 1503000 -389.31273 -389.31273 8.239829e-05 -0.00010205256 0.00026493528 8.4312149e-05 -389.31273 0 1503100 -389.31273 -389.31273 -2.4777942e-07 -2.3363363e-07 -2.5941147e-07 -2.5029318e-07 -389.31273 0 1503200 -389.31273 -389.31273 -3.4070483e-08 -4.2118767e-08 -2.7591143e-08 -3.2501539e-08 -389.31273 0 1503300 -389.31273 -389.31273 3.8110552e-09 4.6656856e-09 5.0398558e-09 1.7276242e-09 -389.31273 0 1503323 -389.31273 -389.31273 -4.9862947e-09 -1.2686343e-10 -1.0969386e-08 -3.8626347e-09 -389.31273 0 Loop time of 0.560801 on 1 procs for 699 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 = -389.312414833 -389.312725941 -389.312725941 Force two-norm initial, final = 0.156589 1.46742e-11 Force max component initial, final = 0.149041 1.32174e-11 Final line search alpha, max atom move = 1 1.32174e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46847 | 0.46847 | 0.46847 | 0.0 | 83.54 Neigh | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.25 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 3.21 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.05527 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1503323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503323 -389.32865 -389.32865 -3.8311821 90.339488 -12.21758 -89.615454 -389.32865 0 1503400 -389.32872 -389.32872 -8.0585808 -9.1980066 -6.7916724 -8.1860634 -389.32872 0 1503500 -389.32873 -389.32873 0.4212579 0.14209585 0.38591726 0.73576059 -389.32873 0 1503600 -389.32873 -389.32873 0.10864042 0.12787495 0.1448153 0.05323102 -389.32873 0 1503700 -389.32873 -389.32873 0.0028727039 0.0037442863 0.0045446563 0.00032916903 -389.32873 0 1503800 -389.32873 -389.32873 7.2890595e-06 6.7205986e-06 -4.6761482e-06 1.9822728e-05 -389.32873 0 1503900 -389.32873 -389.32873 -2.9077588e-08 -2.8623252e-08 -2.8212472e-08 -3.0397042e-08 -389.32873 0 1504000 -389.32873 -389.32873 -1.1394122e-08 -1.0164852e-08 -1.1870497e-08 -1.2147017e-08 -389.32873 0 1504012 -389.32873 -389.32873 -7.1957121e-09 -8.7968655e-09 -8.7235124e-11 -1.2703036e-08 -389.32873 0 Loop time of 0.523129 on 1 procs for 689 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328650532 -389.328728736 -389.328728736 Force two-norm initial, final = 0.154549 2.70157e-11 Force max component initial, final = 0.108857 1.5309e-11 Final line search alpha, max atom move = 1 1.5309e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43997 | 0.43997 | 0.43997 | 0.0 | 84.10 Neigh | 0.014827 | 0.014827 | 0.014827 | 0.0 | 2.83 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 3.17 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.12 Other | | 0.051 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1504012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504012 -389.33064 -389.33064 23.289713 144.43703 -2.9942306 -71.573662 -389.33064 0 1504100 -389.33071 -389.33071 -1.4733782 -1.7405945 -1.6715555 -1.0079845 -389.33071 0 1504200 -389.33071 -389.33071 -0.060363193 -0.061892582 -0.066983277 -0.05221372 -389.33071 0 1504300 -389.33071 -389.33071 -0.049546348 0.10014266 -0.099290709 -0.14949099 -389.33071 0 1504400 -389.33071 -389.33071 4.6593638e-05 -0.00063985006 -9.3048749e-05 0.00087267972 -389.33071 0 1504500 -389.33071 -389.33071 -5.3529812e-07 3.3538099e-06 -1.6611383e-06 -3.298566e-06 -389.33071 0 1504520 -389.33071 -389.33071 -5.298684e-07 -9.9840671e-07 6.2142716e-07 -1.2126256e-06 -389.33071 0 Loop time of 0.381746 on 1 procs for 508 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 = -389.330641561 -389.33071083 -389.33071083 Force two-norm initial, final = 0.195617 3.47707e-09 Force max component initial, final = 0.174038 1.46139e-09 Final line search alpha, max atom move = 1 1.46139e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3241 | 0.3241 | 0.3241 | 0.0 | 84.90 Neigh | 0.0072572 | 0.0072572 | 0.0072572 | 0.0 | 1.90 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 3.17 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.13 Other | | 0.03768 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1504520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504520 -389.31499 -389.31499 24.808817 139.06718 1.8910754 -66.531809 -389.31499 0 1504600 -389.31517 -389.31517 0.28143982 0.40115034 0.19264112 0.25052801 -389.31517 0 1504700 -389.31517 -389.31517 -0.042194005 -0.085108579 -0.0079553427 -0.033518093 -389.31517 0 1504800 -389.31517 -389.31517 -0.0043619752 -0.022689352 -0.04701362 0.056617046 -389.31517 0 1504900 -389.31517 -389.31517 -0.0040445527 -0.0055809911 -0.0062112296 -0.00034143749 -389.31517 0 1504916 -389.31517 -389.31517 0.00012005502 -0.0073105375 0.0069540882 0.00071661434 -389.31517 0 Loop time of 0.314055 on 1 procs for 396 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 = -389.314988323 -389.315166475 -389.315166475 Force two-norm initial, final = 0.192029 1.22563e-05 Force max component initial, final = 0.167572 8.80765e-06 Final line search alpha, max atom move = 1 8.80765e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26775 | 0.26775 | 0.26775 | 0.0 | 85.25 Neigh | 0.0040374 | 0.0040374 | 0.0040374 | 0.0 | 1.29 Comm | 0.010001 | 0.010001 | 0.010001 | 0.0 | 3.18 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.12 Other | | 0.0318 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1504916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504916 -389.27954 -389.27954 40.197337 102.12939 6.278199 12.184426 -389.27954 0 1505000 -389.28017 -389.28017 0.72898436 0.88901557 -0.13135433 1.4292918 -389.28017 0 1505100 -389.28017 -389.28017 0.29354915 -0.30391764 0.69367904 0.49088604 -389.28017 0 1505200 -389.28017 -389.28017 0.14608648 0.41861587 -0.066369075 0.086012636 -389.28017 0 1505300 -389.28017 -389.28017 0.058524376 -0.014418157 0.093085115 0.096906169 -389.28017 0 1505400 -389.28017 -389.28017 9.4520611e-06 -0.00034926524 -0.00027078473 0.00064840615 -389.28017 0 1505500 -389.28017 -389.28017 -2.3684403e-06 -2.5024375e-06 -2.7807959e-06 -1.8220874e-06 -389.28017 0 1505600 -389.28017 -389.28017 5.6873454e-07 6.8517202e-07 2.2113863e-07 7.9989297e-07 -389.28017 0 1505700 -389.28017 -389.28017 -8.0010085e-10 2.8861121e-10 1.4662333e-09 -4.1551471e-09 -389.28017 0 1505703 -389.28017 -389.28017 -1.9624226e-08 -2.7526288e-08 -1.2925519e-08 -1.8420871e-08 -389.28017 0 Loop time of 0.592934 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279536286 -389.280168749 -389.280168749 Force two-norm initial, final = 0.157796 4.32799e-11 Force max component initial, final = 0.123067 3.31687e-11 Final line search alpha, max atom move = 1 3.31687e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50756 | 0.50756 | 0.50756 | 0.0 | 85.60 Neigh | 0.0065401 | 0.0065401 | 0.0065401 | 0.0 | 1.10 Comm | 0.018867 | 0.018867 | 0.018867 | 0.0 | 3.18 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.0591 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1505703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505703 -389.22385 -389.22385 50.93761 45.365451 5.0497429 102.39764 -389.22385 0 1505800 -389.22527 -389.22527 -0.066795419 0.7597991 -0.077679299 -0.88250606 -389.22527 0 1505900 -389.22527 -389.22527 -0.0049486676 0.0046736251 -0.0068419194 -0.012677708 -389.22527 0 1506000 -389.22527 -389.22527 -8.7320767e-05 -0.00019822123 -5.6863952e-05 -6.877119e-06 -389.22527 0 1506100 -389.22527 -389.22527 -2.8998862e-06 -3.8414352e-06 -2.4664628e-06 -2.3917607e-06 -389.22527 0 1506200 -389.22527 -389.22527 2.4389647e-08 3.5624925e-09 6.8218266e-08 1.3881816e-09 -389.22527 0 1506243 -389.22527 -389.22527 -3.4647532e-09 -4.774967e-09 -1.172231e-08 6.1030171e-09 -389.22527 0 Loop time of 0.431003 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223851911 -389.225266185 -389.225266185 Force two-norm initial, final = 0.198924 1.73276e-11 Force max component initial, final = 0.123399 1.41271e-11 Final line search alpha, max atom move = 1 1.41271e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35872 | 0.35872 | 0.35872 | 0.0 | 83.23 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 3.50 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 3.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.12 Other | | 0.04263 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 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 : 1506243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506243 -389.15023 -389.15023 36.169334 -46.128848 -9.7473039 164.38416 -389.15023 0 1506300 -389.15231 -389.15231 -0.75389271 -6.390763 3.0566876 1.0723973 -389.15231 0 1506400 -389.15232 -389.15232 0.60581961 1.2093475 0.59388728 0.014224073 -389.15232 0 1506500 -389.15232 -389.15232 0.0088988135 0.064332928 -0.0056903012 -0.031946186 -389.15232 0 1506600 -389.15232 -389.15232 0.00025380302 0.0056234301 -0.0033051647 -0.0015568563 -389.15232 0 1506700 -389.15232 -389.15232 2.5904478e-05 4.3344692e-05 -1.2855701e-06 3.5654313e-05 -389.15232 0 1506800 -389.15232 -389.15232 -2.5260149e-07 -3.3237252e-07 -2.5444574e-07 -1.7098621e-07 -389.15232 0 1506900 -389.15232 -389.15232 -4.761761e-10 -6.4785649e-10 -2.1950857e-09 1.4144139e-09 -389.15232 0 1506997 -389.15232 -389.15232 6.9387819e-11 4.0336268e-09 1.1457529e-09 -4.9712162e-09 -389.15232 0 Loop time of 0.616883 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150231819 -389.152318654 -389.152318654 Force two-norm initial, final = 0.272522 8.92266e-12 Force max component initial, final = 0.198114 5.99074e-12 Final line search alpha, max atom move = 1 5.99074e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5184 | 0.5184 | 0.5184 | 0.0 | 84.04 Neigh | 0.015269 | 0.015269 | 0.015269 | 0.0 | 2.48 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 3.21 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.12 Other | | 0.06256 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1506997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506997 -389.06251 -389.06251 26.733632 -113.45361 -32.937244 226.59175 -389.06251 0 1507000 -389.06455 -389.06455 -308.71074 -398.85333 -603.58026 76.30136 -389.06455 0 1507100 -389.06524 -389.06524 -0.51655429 -4.0335632 0.25473343 2.2291669 -389.06524 0 1507200 -389.06524 -389.06524 -0.015993519 0.018747672 -0.045857261 -0.020870967 -389.06524 0 1507300 -389.06524 -389.06524 -0.0035347236 -0.016342649 -0.024569637 0.030308115 -389.06524 0 1507400 -389.06524 -389.06524 -0.00010297914 -0.00011539288 -0.0001387377 -5.4806838e-05 -389.06524 0 1507500 -389.06524 -389.06524 -1.8789606e-08 -6.2571581e-09 -3.0143394e-08 -1.9968267e-08 -389.06524 0 1507556 -389.06524 -389.06524 8.2027459e-09 9.8197516e-09 5.9174863e-09 8.8709998e-09 -389.06524 0 Loop time of 0.446727 on 1 procs for 559 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06250659 -389.065238518 -389.065238518 Force two-norm initial, final = 0.36836 2.07154e-11 Force max component initial, final = 0.273103 1.18388e-11 Final line search alpha, max atom move = 1 1.18388e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37969 | 0.37969 | 0.37969 | 0.0 | 84.99 Neigh | 0.0070405 | 0.0070405 | 0.0070405 | 0.0 | 1.58 Comm | 0.014078 | 0.014078 | 0.014078 | 0.0 | 3.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.13 Other | | 0.04524 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1507556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507556 -388.96723 -388.96723 50.052203 -127.89975 -48.21304 326.26939 -388.96723 0 1507600 -388.97087 -388.97087 -2.3716058 -15.564706 -13.921015 22.370903 -388.97087 0 1507700 -388.97092 -388.97092 -0.77006799 -1.0712582 0.20152716 -1.4404729 -388.97092 0 1507800 -388.97093 -388.97093 -1.504679 -1.4809574 -2.0983308 -0.93474881 -388.97093 0 1507900 -388.97093 -388.97093 -0.67327957 -0.94251006 -0.57776902 -0.49955964 -388.97093 0 1508000 -388.97093 -388.97093 0.06422156 0.30110473 -0.19767445 0.089234396 -388.97093 0 1508100 -388.97093 -388.97093 0.010977354 0.15041353 -0.097852645 -0.019628817 -388.97093 0 1508200 -388.97093 -388.97093 -0.011843189 -0.00077259834 -0.027289967 -0.0074670028 -388.97093 0 1508300 -388.97093 -388.97093 -0.0014467218 0.00096020152 -0.00088157129 -0.0044187955 -388.97093 0 1508400 -388.97093 -388.97093 -4.1057116e-05 -3.9163625e-05 -4.30035e-05 -4.1004225e-05 -388.97093 0 1508500 -388.97093 -388.97093 -5.0286166e-08 3.819866e-08 -2.9060478e-07 1.0154762e-07 -388.97093 0 1508565 -388.97093 -388.97093 -1.0714483e-08 -1.1463439e-08 -1.0812275e-08 -9.8677357e-09 -388.97093 0 Loop time of 0.80667 on 1 procs for 1009 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 = -388.967227063 -388.970925594 -388.970925594 Force two-norm initial, final = 0.481953 2.35411e-11 Force max component initial, final = 0.393267 1.38227e-11 Final line search alpha, max atom move = 1 1.38227e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67271 | 0.67271 | 0.67271 | 0.0 | 83.39 Neigh | 0.026674 | 0.026674 | 0.026674 | 0.0 | 3.31 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 3.25 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.03 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.12 Other | | 0.07983 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1508565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508565 -388.87344 -388.87344 96.770533 -87.760913 -45.823772 423.89628 -388.87344 0 1508600 -388.87779 -388.87779 -162.41745 -136.61516 -258.51229 -92.124899 -388.87779 0 1508700 -388.87797 -388.87797 0.1705251 0.18143521 0.15403302 0.17610707 -388.87797 0 1508800 -388.87797 -388.87797 0.30417594 0.30002844 0.31333187 0.29916752 -388.87797 0 1508900 -388.87797 -388.87797 0.024569715 0.032203989 0.10298389 -0.061478737 -388.87797 0 1509000 -388.87797 -388.87797 0.0014865981 -0.0071285189 0.0012863338 0.01030198 -388.87797 0 1509100 -388.87797 -388.87797 -0.00010787174 -0.0012401727 -0.000633806 0.0015503635 -388.87797 0 1509200 -388.87797 -388.87797 -3.3109112e-06 -7.4152526e-06 -1.5405445e-05 1.2887964e-05 -388.87797 0 1509300 -388.87797 -388.87797 9.4693691e-08 2.0354982e-08 1.6967537e-07 9.4050721e-08 -388.87797 0 1509400 -388.87797 -388.87797 -2.7960134e-09 -3.3975889e-09 -7.8325059e-09 2.8420545e-09 -388.87797 0 1509433 -388.87797 -388.87797 -6.7274737e-09 -6.5224442e-09 -5.9060762e-09 -7.7539006e-09 -388.87797 0 Loop time of 0.665883 on 1 procs for 868 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 = -388.873442813 -388.877965705 -388.877965705 Force two-norm initial, final = 0.573927 1.47588e-11 Force max component initial, final = 0.511014 9.34533e-12 Final line search alpha, max atom move = 1 9.34533e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55206 | 0.55206 | 0.55206 | 0.0 | 82.91 Neigh | 0.02793 | 0.02793 | 0.02793 | 0.0 | 4.19 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.12 Other | | 0.06345 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1509433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509433 -388.78969 -388.78969 182.94737 43.028507 -9.3968829 515.2105 -388.78969 0 1509500 -388.79532 -388.79532 -40.196086 -34.307452 -68.238081 -18.042725 -388.79532 0 1509600 -388.79542 -388.79542 -0.90449191 -1.1001553 -0.12624566 -1.4870747 -388.79542 0 1509700 -388.79542 -388.79542 -1.3267079 0.7663267 -2.7160089 -2.0304415 -388.79542 0 1509800 -388.79542 -388.79542 -0.1205408 -0.10790293 -0.15789985 -0.095819611 -388.79542 0 1509900 -388.79542 -388.79542 -0.00011324462 9.0442728e-05 -0.00059040443 0.00016022784 -388.79542 0 1510000 -388.79542 -388.79542 8.3517818e-06 3.7052302e-05 -3.6152327e-05 2.415537e-05 -388.79542 0 1510100 -388.79542 -388.79542 2.607408e-08 -1.8061653e-07 2.791572e-07 -2.0318438e-08 -388.79542 0 1510130 -388.79542 -388.79542 4.8865674e-08 1.4975961e-07 -6.7270724e-08 6.4108141e-08 -388.79542 0 Loop time of 0.559563 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 = -388.789692952 -388.795423655 -388.795423655 Force two-norm initial, final = 0.66626 2.32221e-10 Force max component initial, final = 0.621267 1.80692e-10 Final line search alpha, max atom move = 1 1.80692e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46038 | 0.46038 | 0.46038 | 0.0 | 82.27 Neigh | 0.026132 | 0.026132 | 0.026132 | 0.0 | 4.67 Comm | 0.018325 | 0.018325 | 0.018325 | 0.0 | 3.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.0539 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1510130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510130 -388.725 -388.725 249.96283 204.83816 16.562957 528.48736 -388.725 0 1510200 -388.73082 -388.73082 28.93682 19.509937 41.507046 25.793478 -388.73082 0 1510300 -388.73099 -388.73099 4.2076115 4.4283163 4.594739 3.5997792 -388.73099 0 1510400 -388.73099 -388.73099 0.00052961054 0.06452481 -0.089113966 0.026177988 -388.73099 0 1510500 -388.73099 -388.73099 -0.0052285021 0.0083646934 0.014811084 -0.038861284 -388.73099 0 1510594 -388.73099 -388.73099 -2.7196748e-07 1.6693585e-05 -4.1781072e-06 -1.333138e-05 -388.73099 0 Loop time of 0.374483 on 1 procs for 464 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 = -388.724997132 -388.730994711 -388.730994711 Force two-norm initial, final = 0.717366 2.80414e-08 Force max component initial, final = 0.637612 2.0153e-08 Final line search alpha, max atom move = 1 2.0153e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30209 | 0.30209 | 0.30209 | 0.0 | 80.67 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 6.42 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 3.32 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.12 Other | | 0.03544 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510594 -388.67962 -388.67962 237.82696 255.05208 4.3410565 454.08773 -388.67962 0 1510600 -388.68211 -388.68211 84.8861 40.078229 102.59715 111.98292 -388.68211 0 1510700 -388.68476 -388.68476 -5.0720216 -9.3465064 -1.1715666 -4.6979919 -388.68476 0 1510800 -388.68482 -388.68482 -2.4786247 0.0083935456 -2.5432622 -4.9010054 -388.68482 0 1510900 -388.68482 -388.68482 -0.31817885 0.27766121 -0.69323884 -0.53895892 -388.68482 0 1511000 -388.68482 -388.68482 -0.04097442 -0.042368826 -0.042970959 -0.037583473 -388.68482 0 1511100 -388.68482 -388.68482 1.1203036e-06 -8.9387608e-06 1.692983e-05 -4.6301581e-06 -388.68482 0 1511104 -388.68482 -388.68482 6.6314751e-08 9.6743377e-07 7.2544103e-06 -8.0228998e-06 -388.68482 0 Loop time of 0.462336 on 1 procs for 510 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 = -388.679617559 -388.684822873 -388.684822873 Force two-norm initial, final = 0.652646 3.71974e-08 Force max component initial, final = 0.548248 9.68597e-09 Final line search alpha, max atom move = 1 9.68597e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33742 | 0.33742 | 0.33742 | 0.0 | 72.98 Neigh | 0.066975 | 0.066975 | 0.066975 | 0.0 | 14.49 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 3.62 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.11 Other | | 0.04061 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 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 : 1511104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511104 -388.64985 -388.64985 193.71196 240.2739 -25.413757 366.27574 -388.64985 0 1511200 -388.65422 -388.65422 -0.60724594 -1.4848388 -0.091188373 -0.24571059 -388.65422 0 1511300 -388.65423 -388.65423 -0.92089316 -0.80770744 -3.2813363 1.3263643 -388.65423 0 1511400 -388.65424 -388.65424 -0.4063237 -0.52182947 -0.27015775 -0.42698387 -388.65424 0 1511500 -388.65424 -388.65424 0.27444694 0.34210165 0.53314975 -0.051910569 -388.65424 0 1511600 -388.65424 -388.65424 -0.00027614167 -0.00040616203 -0.00069593154 0.00027366855 -388.65424 0 1511663 -388.65424 -388.65424 9.8156599e-05 -4.5442489e-05 -0.00068105309 0.0010209654 -388.65424 0 Loop time of 0.450147 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 = -388.64985282 -388.654239564 -388.654239564 Force two-norm initial, final = 0.547516 1.48865e-06 Force max component initial, final = 0.442588 1.23355e-06 Final line search alpha, max atom move = 1 1.23355e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37454 | 0.37454 | 0.37454 | 0.0 | 83.20 Neigh | 0.015798 | 0.015798 | 0.015798 | 0.0 | 3.51 Comm | 0.014407 | 0.014407 | 0.014407 | 0.0 | 3.20 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.12 Other | | 0.04479 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 1511663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511663 -388.63413 -388.63413 137.7712 226.91486 -50.190565 236.58931 -388.63413 0 1511700 -388.63639 -388.63639 -0.98593126 0.33982112 1.828565 -5.1261799 -388.63639 0 1511800 -388.63686 -388.63686 6.2244745 14.463071 4.6285563 -0.41820394 -388.63686 0 1511900 -388.63688 -388.63688 -0.22262801 -0.060536496 -0.44967187 -0.15767567 -388.63688 0 1512000 -388.63689 -388.63689 -0.26331666 0.075883586 -0.47117973 -0.39465384 -388.63689 0 1512100 -388.63689 -388.63689 -0.11726094 -0.1651674 -0.00094441633 -0.18567101 -388.63689 0 1512200 -388.63689 -388.63689 -3.8210894e-06 -2.0950958e-05 1.6229395e-05 -6.741705e-06 -388.63689 0 1512300 -388.63689 -388.63689 6.3602367e-08 -8.6365497e-08 1.1641853e-07 1.6075407e-07 -388.63689 0 1512370 -388.63689 -388.63689 -1.1094158e-08 5.1847102e-10 -1.2796883e-08 -2.1004061e-08 -388.63689 0 Loop time of 0.597544 on 1 procs for 707 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 = -388.634132448 -388.636885977 -388.636885977 Force two-norm initial, final = 0.412498 7.51915e-11 Force max component initial, final = 0.286127 2.54009e-11 Final line search alpha, max atom move = 1 2.54009e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47041 | 0.47041 | 0.47041 | 0.0 | 78.72 Neigh | 0.049632 | 0.049632 | 0.049632 | 0.0 | 8.31 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 3.40 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.11 Other | | 0.05637 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 1512370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512370 -388.62878 -388.62878 63.241676 154.761 -43.098302 78.062328 -388.62878 0 1512400 -388.62924 -388.62924 10.670051 7.4823889 14.550572 9.9771918 -388.62924 0 1512500 -388.62928 -388.62928 1.6281018 -0.12283952 2.8836604 2.1234846 -388.62928 0 1512600 -388.62933 -388.62933 0.09324118 -0.13686676 -0.2103046 0.62689491 -388.62933 0 1512700 -388.62933 -388.62933 0.039238774 0.25175509 -0.27486289 0.14082413 -388.62933 0 1512800 -388.62933 -388.62933 0.035417013 0.03515897 0.033571904 0.037520164 -388.62933 0 1512900 -388.62933 -388.62933 -5.188438e-06 -7.6993653e-06 -1.7995079e-05 1.012913e-05 -388.62933 0 1513000 -388.62933 -388.62933 -7.7348987e-06 -7.0263323e-06 -6.1010178e-06 -1.0077346e-05 -388.62933 0 1513100 -388.62933 -388.62933 -2.1409497e-08 8.4258675e-08 -1.8272785e-07 3.4240685e-08 -388.62933 0 1513200 -388.62933 -388.62933 -8.1788088e-08 8.6224366e-08 -1.8935114e-07 -1.4223749e-07 -388.62933 0 1513225 -388.62933 -388.62933 -2.0489052e-08 -1.7448684e-08 -2.4711551e-08 -1.9306921e-08 -388.62933 0 Loop time of 0.68465 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628782807 -388.629325986 -388.629325986 Force two-norm initial, final = 0.221444 4.43217e-11 Force max component initial, final = 0.187296 2.99205e-11 Final line search alpha, max atom move = 1 2.99205e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57255 | 0.57255 | 0.57255 | 0.0 | 83.63 Neigh | 0.020438 | 0.020438 | 0.020438 | 0.0 | 2.99 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 3.22 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.12 Other | | 0.06858 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1513225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513225 -388.63057 -388.63057 -24.767473 16.831323 -27.621427 -63.512315 -388.63057 0 1513300 -388.63061 -388.63061 -4.7185588 -4.8903688 -4.1828148 -5.0824929 -388.63061 0 1513400 -388.63061 -388.63061 -0.15326921 -0.55400701 0.16393831 -0.069738937 -388.63061 0 1513500 -388.63061 -388.63061 -0.036626038 -0.031790293 -0.035165849 -0.04292197 -388.63061 0 1513600 -388.63061 -388.63061 -0.0091156917 -0.019662848 -0.029776501 0.022092274 -388.63061 0 1513700 -388.63061 -388.63061 -7.6148191e-05 -9.0726529e-05 -8.0969008e-05 -5.6749037e-05 -388.63061 0 1513791 -388.63061 -388.63061 -8.8720357e-06 -1.809174e-05 -9.2418235e-06 7.1745677e-07 -388.63061 0 Loop time of 0.41643 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630569988 -388.630611971 -388.630611971 Force two-norm initial, final = 0.0865421 2.48147e-08 Force max component initial, final = 0.0768876 2.18986e-08 Final line search alpha, max atom move = 1 2.18986e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35473 | 0.35473 | 0.35473 | 0.0 | 85.18 Neigh | 0.0060489 | 0.0060489 | 0.0060489 | 0.0 | 1.45 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 3.36 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.12 Other | | 0.04107 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 132.767 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 : 1513791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513791 -388.64044 -388.64044 -105.53325 -127.04769 -11.181627 -178.37044 -388.64044 0 1513800 -388.64088 -388.64088 8.2416538 43.797159 26.272414 -45.344611 -388.64088 0 1513900 -388.64133 -388.64133 -1.0977812 3.3120296 1.9250229 -8.5303962 -388.64133 0 1514000 -388.64134 -388.64134 0.027976593 -0.11352791 -0.013748199 0.21120589 -388.64134 0 1514100 -388.64134 -388.64134 -0.0070875032 -0.026183245 0.0097363949 -0.0048156598 -388.64134 0 1514200 -388.64134 -388.64134 -4.4840762e-06 2.6380315e-06 -1.7770262e-05 1.6800018e-06 -388.64134 0 1514300 -388.64134 -388.64134 -2.2421124e-09 4.1443027e-09 -3.3931226e-10 -1.0531328e-08 -388.64134 0 1514344 -388.64134 -388.64134 -1.5894379e-09 -2.9663906e-09 2.4032244e-09 -4.2051476e-09 -388.64134 0 Loop time of 0.455829 on 1 procs for 553 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 = -388.640440749 -388.641340523 -388.641340523 Force two-norm initial, final = 0.269946 8.8413e-12 Force max component initial, final = 0.215915 5.09037e-12 Final line search alpha, max atom move = 1 5.09037e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36069 | 0.36069 | 0.36069 | 0.0 | 79.13 Neigh | 0.034553 | 0.034553 | 0.034553 | 0.0 | 7.58 Comm | 0.016804 | 0.016804 | 0.016804 | 0.0 | 3.69 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.12 Other | | 0.04314 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 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 : 1514344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514344 -388.65934 -388.65934 -143.85049 -200.68335 6.9635718 -237.8317 -388.65934 0 1514400 -388.66128 -388.66128 -6.8829923 53.286799 -71.722914 -2.212862 -388.66128 0 1514500 -388.66144 -388.66144 0.34044877 0.43870877 -0.63335599 1.2159935 -388.66144 0 1514600 -388.66144 -388.66144 0.053500559 0.15694889 -0.028006225 0.031559009 -388.66144 0 1514700 -388.66144 -388.66144 0.011501979 0.22165324 -0.12602928 -0.061118015 -388.66144 0 1514800 -388.66144 -388.66144 -0.0044141777 -0.004075901 -0.0068238493 -0.0023427828 -388.66144 0 1514900 -388.66144 -388.66144 0.0015015798 0.001459597 0.0015702456 0.0014748968 -388.66144 0 1515000 -388.66144 -388.66144 5.3289056e-07 7.025221e-06 -2.6243778e-06 -2.8021715e-06 -388.66144 0 1515100 -388.66144 -388.66144 -2.9793724e-06 -3.3431587e-06 -3.4188162e-06 -2.1761423e-06 -388.66144 0 1515200 -388.66144 -388.66144 2.3386517e-09 1.7281964e-08 8.1933552e-09 -1.8459364e-08 -388.66144 0 1515237 -388.66144 -388.66144 -1.3477334e-09 -2.7580186e-09 -2.648365e-09 1.3631833e-09 -388.66144 0 Loop time of 0.674484 on 1 procs for 893 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 = -388.659343397 -388.661437834 -388.661437834 Force two-norm initial, final = 0.386869 8.05147e-12 Force max component initial, final = 0.287777 3.33589e-12 Final line search alpha, max atom move = 1 3.33589e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55825 | 0.55825 | 0.55825 | 0.0 | 82.77 Neigh | 0.026158 | 0.026158 | 0.026158 | 0.0 | 3.88 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 3.46 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.11 Other | | 0.06576 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 66 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 : 1515237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515237 -388.68746 -388.68746 -147.93421 -199.87957 13.285996 -257.20905 -388.68746 0 1515300 -388.69009 -388.69009 -0.44685992 0.43501136 -7.6713144 5.8957233 -388.69009 0 1515400 -388.69022 -388.69022 1.2242668 1.0357091 0.91164867 1.7254425 -388.69022 0 1515500 -388.69022 -388.69022 0.25132076 0.2363564 0.37887204 0.13873383 -388.69022 0 1515600 -388.69022 -388.69022 0.33475987 0.89814745 -0.21609191 0.32222408 -388.69022 0 1515700 -388.69022 -388.69022 -0.0043021906 -0.0045966882 -0.0022576964 -0.0060521873 -388.69022 0 1515800 -388.69022 -388.69022 -3.7112498e-05 -2.8389002e-05 -5.0603724e-05 -3.2344769e-05 -388.69022 0 1515900 -388.69022 -388.69022 -2.9417771e-08 -4.9161352e-06 1.2337913e-06 3.5940905e-06 -388.69022 0 1516000 -388.69022 -388.69022 -3.5865585e-09 6.3872295e-10 1.4610633e-08 -2.6009031e-08 -388.69022 0 1516079 -388.69022 -388.69022 -1.190429e-08 -1.569103e-09 -4.2088625e-09 -2.9934906e-08 -388.69022 0 Loop time of 0.699738 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687458843 -388.690222694 -388.690222694 Force two-norm initial, final = 0.410052 3.67932e-11 Force max component initial, final = 0.311057 3.62019e-11 Final line search alpha, max atom move = 1 3.62019e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55553 | 0.55553 | 0.55553 | 0.0 | 79.39 Neigh | 0.051589 | 0.051589 | 0.051589 | 0.0 | 7.37 Comm | 0.024821 | 0.024821 | 0.024821 | 0.0 | 3.55 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.0668 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 1516079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516079 -388.72506 -388.72506 -189.02664 -210.04336 -10.544781 -346.49179 -388.72506 0 1516100 -388.72799 -388.72799 68.773033 84.992412 49.299418 72.027267 -388.72799 0 1516200 -388.72875 -388.72875 -0.81295047 5.9457819 -33.45821 25.073577 -388.72875 0 1516300 -388.72892 -388.72892 15.089 14.421268 16.936968 13.908763 -388.72892 0 1516400 -388.72893 -388.72893 0.33294917 -0.42212336 0.12769579 1.2932751 -388.72893 0 1516500 -388.72893 -388.72893 0.078388044 0.075809015 -0.089073847 0.24842896 -388.72893 0 1516600 -388.72893 -388.72893 -0.00097788182 0.0070061684 -0.00034469189 -0.0095951219 -388.72893 0 1516700 -388.72893 -388.72893 -6.9256499e-05 -9.4854494e-05 2.0679927e-05 -0.00013359493 -388.72893 0 1516800 -388.72893 -388.72893 1.9617224e-06 5.7498332e-07 4.9086535e-06 4.0153051e-07 -388.72893 0 1516900 -388.72893 -388.72893 1.374072e-08 1.6181079e-08 1.4324272e-08 1.0716807e-08 -388.72893 0 1516912 -388.72893 -388.72893 1.9234702e-09 4.0905156e-09 -2.972244e-09 4.6521391e-09 -388.72893 0 Loop time of 0.728332 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.725062322 -388.728930674 -388.728930674 Force two-norm initial, final = 0.508905 1.83689e-11 Force max component initial, final = 0.418804 5.62296e-12 Final line search alpha, max atom move = 1 5.62296e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54297 | 0.54297 | 0.54297 | 0.0 | 74.55 Neigh | 0.092196 | 0.092196 | 0.092196 | 0.0 | 12.66 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 3.73 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.11 Other | | 0.06501 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 219 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516912 -388.77771 -388.77771 -257.26032 -224.71781 -36.082272 -510.98088 -388.77771 0 1517000 -388.78379 -388.78379 -2.235252 -4.5806432 -1.7286724 -0.39644058 -388.78379 0 1517100 -388.78386 -388.78386 1.5815454 1.8567739 1.4319062 1.4559561 -388.78386 0 1517200 -388.78386 -388.78386 0.21816262 0.32795961 -0.67736792 1.0038962 -388.78386 0 1517300 -388.78386 -388.78386 0.43497883 1.277351 0.15809712 -0.13051167 -388.78386 0 1517400 -388.78386 -388.78386 0.0069692134 0.0075827576 0.0076237172 0.0057011655 -388.78386 0 1517500 -388.78386 -388.78386 7.5637727e-05 -0.00063210103 0.0006216489 0.00023736531 -388.78386 0 1517600 -388.78386 -388.78386 1.6385351e-05 1.9429519e-05 8.8341945e-06 2.0892341e-05 -388.78386 0 1517700 -388.78386 -388.78386 1.0699137e-08 7.823534e-10 3.5204692e-08 -3.8896345e-09 -388.78386 0 1517800 -388.78386 -388.78386 9.2506445e-09 8.560888e-09 9.8094972e-09 9.3815484e-09 -388.78386 0 1517860 -388.78386 -388.78386 2.1058184e-09 5.7956708e-10 2.9633447e-09 2.7745433e-09 -388.78386 0 Loop time of 0.727184 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777711791 -388.783857808 -388.783857808 Force two-norm initial, final = 0.697909 5.84222e-12 Force max component initial, final = 0.617233 3.57619e-12 Final line search alpha, max atom move = 1 3.57619e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5907 | 0.5907 | 0.5907 | 0.0 | 81.23 Neigh | 0.040968 | 0.040968 | 0.040968 | 0.0 | 5.63 Comm | 0.025422 | 0.025422 | 0.025422 | 0.0 | 3.50 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.11 Other | | 0.06907 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 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 : 1517860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517860 -388.85284 -388.85284 -290.45933 -151.98548 -46.658337 -672.73416 -388.85284 0 1517900 -388.85995 -388.85995 123.98858 138.10843 116.85849 116.99882 -388.85995 0 1518000 -388.86101 -388.86101 -5.8148289 -15.208809 8.2865177 -10.522195 -388.86101 0 1518100 -388.8611 -388.8611 -1.8692228 -1.1472518 -2.7272677 -1.7331488 -388.8611 0 1518200 -388.86111 -388.86111 0.026046429 1.0305543 -0.3477125 -0.60470253 -388.86111 0 1518300 -388.86111 -388.86111 0.033055945 0.027380783 0.051026959 0.020760095 -388.86111 0 1518400 -388.86111 -388.86111 3.5277558e-05 6.7829265e-05 2.7801208e-05 1.0202202e-05 -388.86111 0 1518500 -388.86111 -388.86111 4.391374e-06 8.4402891e-06 3.6518699e-06 1.0819631e-06 -388.86111 0 1518600 -388.86111 -388.86111 -2.2424518e-08 -1.9908149e-08 -3.1434732e-08 -1.5930671e-08 -388.86111 0 1518700 -388.86111 -388.86111 4.2645347e-09 1.7722992e-09 3.8709896e-09 7.1503152e-09 -388.86111 0 1518708 -388.86111 -388.86111 2.8210267e-09 5.2218477e-09 1.1725706e-09 2.0686619e-09 -388.86111 0 Loop time of 0.711438 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.852840997 -388.861105551 -388.861105551 Force two-norm initial, final = 0.862175 7.25132e-12 Force max component initial, final = 0.811988 6.29778e-12 Final line search alpha, max atom move = 1 6.29778e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54599 | 0.54599 | 0.54599 | 0.0 | 76.75 Neigh | 0.074242 | 0.074242 | 0.074242 | 0.0 | 10.44 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 3.64 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.06435 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 1518708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518708 -388.94966 -388.94966 -242.04528 -25.248561 -9.871558 -691.01572 -388.94966 0 1518800 -388.95692 -388.95692 -3.6011292 1.2812396 6.7943602 -18.878987 -388.95692 0 1518900 -388.95701 -388.95701 -0.57835241 -1.1364821 0.048378795 -0.64695388 -388.95701 0 1519000 -388.95701 -388.95701 -0.081617189 -0.27978635 0.071565549 -0.036630763 -388.95701 0 1519100 -388.95701 -388.95701 -0.04249236 -0.036096001 -0.062112667 -0.029268411 -388.95701 0 1519200 -388.95701 -388.95701 -0.001009442 -0.0014073787 9.1214231e-05 -0.0017121617 -388.95701 0 1519300 -388.95701 -388.95701 2.7717292e-06 -1.3505588e-05 5.5135736e-05 -3.331496e-05 -388.95701 0 1519400 -388.95701 -388.95701 2.6428586e-06 2.6861271e-06 2.3693875e-06 2.8730612e-06 -388.95701 0 1519500 -388.95701 -388.95701 1.3387701e-07 1.0552881e-07 1.6992472e-07 1.2617749e-07 -388.95701 0 1519598 -388.95701 -388.95701 1.667205e-09 -2.3776355e-11 1.2446178e-09 3.7807736e-09 -388.95701 0 Loop time of 0.709018 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949659626 -388.957006686 -388.957006686 Force two-norm initial, final = 0.865942 6.6894e-12 Force max component initial, final = 0.833418 4.5614e-12 Final line search alpha, max atom move = 1 4.5614e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57903 | 0.57903 | 0.57903 | 0.0 | 81.67 Neigh | 0.035269 | 0.035269 | 0.035269 | 0.0 | 4.97 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 3.52 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.12 Other | | 0.06876 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1519598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519598 -389.05595 -389.05595 -203.07271 31.896292 11.716743 -652.83117 -389.05595 0 1519600 -389.05639 -389.05639 -42.566398 -75.2986 -75.154442 22.753849 -389.05639 0 1519700 -389.06232 -389.06232 30.734083 37.611839 48.877429 5.7129821 -389.06232 0 1519800 -389.06234 -389.06234 0.43204478 -0.059393357 0.41059 0.9449377 -389.06234 0 1519900 -389.06234 -389.06234 0.10657364 0.047828689 0.13488281 0.13700942 -389.06234 0 1520000 -389.06234 -389.06234 -0.11377576 0.58715891 -0.71576784 -0.21271835 -389.06234 0 1520100 -389.06234 -389.06234 -0.089788445 -0.09756881 -0.050347972 -0.12144855 -389.06234 0 1520200 -389.06234 -389.06234 -0.017042007 0.050714029 -0.057329096 -0.044510955 -389.06234 0 1520300 -389.06234 -389.06234 -0.022101081 -0.019754602 -0.023459183 -0.023089457 -389.06234 0 1520400 -389.06234 -389.06234 3.3557738e-05 2.0778478e-05 2.2705292e-05 5.7189445e-05 -389.06234 0 1520500 -389.06234 -389.06234 -5.4546035e-08 -4.7098089e-07 -7.3743436e-07 1.0447771e-06 -389.06234 0 1520575 -389.06234 -389.06234 4.6556483e-08 3.2107191e-08 5.2148681e-08 5.5413579e-08 -389.06234 0 Loop time of 0.773535 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055953791 -389.062336052 -389.062336052 Force two-norm initial, final = 0.823456 1.00419e-10 Force max component initial, final = 0.786952 6.68234e-11 Final line search alpha, max atom move = 1 6.68234e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6306 | 0.6306 | 0.6306 | 0.0 | 81.52 Neigh | 0.039431 | 0.039431 | 0.039431 | 0.0 | 5.10 Comm | 0.026105 | 0.026105 | 0.026105 | 0.0 | 3.37 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.12 Other | | 0.07627 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1520575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520575 -389.16262 -389.16262 -178.9722 39.985586 6.6677312 -583.56992 -389.16262 0 1520600 -389.16725 -389.16725 28.602107 -33.431436 78.977673 40.260083 -389.16725 0 1520700 -389.16772 -389.16772 4.72189 3.9179932 7.0477009 3.1999758 -389.16772 0 1520800 -389.16772 -389.16772 -0.67992216 -0.6184833 -0.70167166 -0.71961152 -389.16772 0 1520900 -389.16772 -389.16772 -0.16139209 -0.44274342 -0.34652201 0.30508918 -389.16772 0 1521000 -389.16772 -389.16772 -0.060463632 0.0062564078 -0.21426799 0.026620684 -389.16772 0 1521100 -389.16772 -389.16772 -0.22360079 -0.20595457 -0.16468305 -0.30016476 -389.16772 0 1521200 -389.16772 -389.16772 -0.030316153 -0.051956157 0.0027449464 -0.041737249 -389.16772 0 1521300 -389.16772 -389.16772 0.0057180048 0.010029769 0.0073026003 -0.00017835445 -389.16772 0 1521400 -389.16772 -389.16772 3.0852471e-05 0.00098222474 -0.0022932056 0.0014035382 -389.16772 0 1521500 -389.16772 -389.16772 -3.951702e-06 -1.517836e-05 5.4016681e-07 2.7830872e-06 -389.16772 0 1521600 -389.16772 -389.16772 -1.4251695e-08 -2.0760991e-08 -8.575536e-08 6.3761266e-08 -389.16772 0 1521700 -389.16772 -389.16772 -4.6870952e-09 -4.3912829e-09 -4.411596e-09 -5.2584067e-09 -389.16772 0 1521753 -389.16772 -389.16772 3.4505553e-09 3.22944e-09 3.1597738e-09 3.962452e-09 -389.16772 0 Loop time of 0.909642 on 1 procs for 1178 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 = -389.162618462 -389.167723178 -389.167723178 Force two-norm initial, final = 0.740407 1.12656e-11 Force max component initial, final = 0.703208 4.77653e-12 Final line search alpha, max atom move = 1 4.77653e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7545 | 0.7545 | 0.7545 | 0.0 | 82.94 Neigh | 0.033791 | 0.033791 | 0.033791 | 0.0 | 3.71 Comm | 0.029836 | 0.029836 | 0.029836 | 0.0 | 3.28 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.13 Other | | 0.09007 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1521753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521753 -389.26078 -389.26078 -197.29771 -3.8248693 -26.058258 -562.00999 -389.26078 0 1521800 -389.26523 -389.26523 10.472095 29.671847 12.876428 -11.131991 -389.26523 0 1521900 -389.26541 -389.26541 4.2171121 5.7616279 4.4344263 2.455282 -389.26541 0 1522000 -389.26542 -389.26542 0.018658673 0.14223109 0.099392742 -0.18564781 -389.26542 0 1522100 -389.26542 -389.26542 -0.094996533 -0.17253851 -0.12434809 0.011897007 -389.26542 0 1522200 -389.26542 -389.26542 -0.0036793932 -0.0029826479 -0.0089928163 0.00093728458 -389.26542 0 1522300 -389.26542 -389.26542 -5.1318669e-05 -0.00015986909 -9.8248982e-05 0.00010416207 -389.26542 0 1522400 -389.26542 -389.26542 -3.3220171e-06 -1.3278316e-06 -1.6847201e-06 -6.9534997e-06 -389.26542 0 1522500 -389.26542 -389.26542 -1.1417688e-07 1.3406575e-09 -2.1021666e-07 -1.3365464e-07 -389.26542 0 1522578 -389.26542 -389.26542 -5.059566e-09 -4.1942416e-09 5.974707e-09 -1.6959163e-08 -389.26542 0 Loop time of 0.694591 on 1 procs for 825 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 = -389.260775061 -389.265416269 -389.265416269 Force two-norm initial, final = 0.710816 3.57459e-11 Force max component initial, final = 0.677046 2.04371e-11 Final line search alpha, max atom move = 1 2.04371e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5244 | 0.5244 | 0.5244 | 0.0 | 75.50 Neigh | 0.08175 | 0.08175 | 0.08175 | 0.0 | 11.77 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 3.58 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.11 Other | | 0.06264 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1522578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522578 -389.34632 -389.34632 -234.50541 -89.151204 -57.678343 -556.68667 -389.34632 0 1522600 -389.35025 -389.35025 137.66919 144.94174 138.57005 129.49577 -389.35025 0 1522700 -389.35066 -389.35066 -3.8181477 -4.2765492 -5.2589284 -1.9189655 -389.35066 0 1522800 -389.35066 -389.35066 0.85660236 1.345474 0.62032665 0.60400646 -389.35066 0 1522900 -389.35066 -389.35066 -0.57258363 -0.016351268 -0.38882636 -1.3125733 -389.35066 0 1523000 -389.35066 -389.35066 0.014440242 0.0055473434 0.086370905 -0.048597524 -389.35066 0 1523100 -389.35066 -389.35066 0.0021201214 0.0028984973 -0.00119949 0.0046613567 -389.35066 0 1523123 -389.35066 -389.35066 -0.00049106287 0.0022301675 -0.001490348 -0.0022130081 -389.35066 0 Loop time of 0.457613 on 1 procs for 545 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 = -389.346315088 -389.350660648 -389.350660648 Force two-norm initial, final = 0.710971 4.23732e-06 Force max component initial, final = 0.670442 2.68445e-06 Final line search alpha, max atom move = 1 2.68445e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34953 | 0.34953 | 0.34953 | 0.0 | 76.38 Neigh | 0.049142 | 0.049142 | 0.049142 | 0.0 | 10.74 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 3.58 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.04189 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 126 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 : 1523123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523123 -389.41579 -389.41579 -234.85232 -138.89517 -65.328573 -500.33321 -389.41579 0 1523200 -389.41915 -389.41915 -3.8967042 -3.3041476 -5.5237616 -2.8622036 -389.41915 0 1523300 -389.41918 -389.41918 -0.037983106 -0.10658341 0.004122244 -0.011488148 -389.41918 0 1523400 -389.41918 -389.41918 -0.068362449 -0.08591308 -0.084485912 -0.034688354 -389.41918 0 1523500 -389.41918 -389.41918 0.001588036 -0.0034612264 -0.014105492 0.022330827 -389.41918 0 1523600 -389.41918 -389.41918 7.6168564e-07 0.00013167102 -0.00017824787 4.8861911e-05 -389.41918 0 1523700 -389.41918 -389.41918 -7.0319998e-07 2.418456e-06 1.1214594e-05 -1.574265e-05 -389.41918 0 1523800 -389.41918 -389.41918 -1.569349e-10 3.4944689e-09 4.71289e-10 -4.4365626e-09 -389.41918 0 1523893 -389.41918 -389.41918 1.2914863e-09 4.1800957e-09 2.809175e-09 -3.1148119e-09 -389.41918 0 Loop time of 0.588772 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 = -389.415785836 -389.419175848 -389.419175848 Force two-norm initial, final = 0.652429 9.22199e-12 Force max component initial, final = 0.602368 5.03027e-12 Final line search alpha, max atom move = 1 5.03027e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 82.41 Neigh | 0.026 | 0.026 | 0.026 | 0.0 | 4.42 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 3.31 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.12 Other | | 0.0573 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1523893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523893 -389.46441 -389.46441 -189.54414 -168.52053 -52.032619 -348.07926 -389.46441 0 1523900 -389.46558 -389.46558 0.21203347 -77.296462 -1.4268737 79.359436 -389.46558 0 1524000 -389.46617 -389.46617 -3.6768206 -17.75649 8.9537699 -2.2277413 -389.46617 0 1524100 -389.46618 -389.46618 0.17116212 -0.096276622 0.36514838 0.2446146 -389.46618 0 1524200 -389.46618 -389.46618 0.18379117 -0.38185878 0.52039526 0.41283703 -389.46618 0 1524300 -389.46618 -389.46618 0.0045015027 0.013722296 0.01318394 -0.013401728 -389.46618 0 1524400 -389.46618 -389.46618 -9.3154253e-05 -4.4481771e-05 -3.9887761e-05 -0.00019509323 -389.46618 0 1524500 -389.46618 -389.46618 -4.9954702e-05 -5.9924805e-05 -7.9974457e-05 -9.9648456e-06 -389.46618 0 1524600 -389.46618 -389.46618 -5.700325e-08 -6.4622689e-08 -5.86912e-08 -4.7695861e-08 -389.46618 0 1524700 -389.46618 -389.46618 -5.5038995e-10 -1.1074736e-08 -8.8357269e-09 1.8259293e-08 -389.46618 0 1524711 -389.46618 -389.46618 -5.8898022e-10 -6.5283355e-09 -1.1442177e-08 1.6203572e-08 -389.46618 0 Loop time of 0.642332 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 = -389.464412594 -389.466179175 -389.466179175 Force two-norm initial, final = 0.48527 2.55248e-11 Force max component initial, final = 0.418922 1.95031e-11 Final line search alpha, max atom move = 1 1.95031e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52324 | 0.52324 | 0.52324 | 0.0 | 81.46 Neigh | 0.034065 | 0.034065 | 0.034065 | 0.0 | 5.30 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 3.35 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.06257 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1524711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524711 -389.48845 -389.48845 -91.292622 -158.01074 -5.5299326 -110.3372 -389.48845 0 1524800 -389.48868 -389.48868 8.0758198 9.2605205 6.7050097 8.2619292 -389.48868 0 1524900 -389.48868 -389.48868 0.081219251 0.72701876 -0.14912816 -0.33423284 -389.48868 0 1525000 -389.48868 -389.48868 -0.24580048 -0.20531111 -0.4295993 -0.10249104 -389.48868 0 1525100 -389.48868 -389.48868 0.0027092576 -0.0047233466 0.017474458 -0.004623339 -389.48868 0 1525200 -389.48868 -389.48868 5.4832541e-05 0.00021771056 0.00020615706 -0.00025937 -389.48868 0 1525300 -389.48868 -389.48868 1.3201584e-07 5.2876581e-07 -4.6038741e-07 3.2766913e-07 -389.48868 0 1525341 -389.48868 -389.48868 -3.0216704e-08 -2.4838306e-08 -3.4175102e-08 -3.1636704e-08 -389.48868 0 Loop time of 0.469979 on 1 procs for 630 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 = -389.48844853 -389.488678768 -389.488678768 Force two-norm initial, final = 0.236709 8.18943e-11 Force max component initial, final = 0.190119 4.11108e-11 Final line search alpha, max atom move = 1 4.11108e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39578 | 0.39578 | 0.39578 | 0.0 | 84.21 Neigh | 0.011395 | 0.011395 | 0.011395 | 0.0 | 2.42 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 3.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.12 Other | | 0.04695 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1525341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525341 -389.48711 -389.48711 39.292495 -86.182165 54.022393 150.03726 -389.48711 0 1525400 -389.48734 -389.48734 -0.14942825 0.63804067 -0.38347932 -0.70284609 -389.48734 0 1525500 -389.48734 -389.48734 -0.22259112 -0.020183687 -0.31446865 -0.33312103 -389.48734 0 1525600 -389.48734 -389.48734 0.0003235226 0.00057030468 -0.00018519058 0.0005854537 -389.48734 0 1525700 -389.48734 -389.48734 -1.6735534e-05 -1.2114718e-05 -4.7687068e-05 9.5951852e-06 -389.48734 0 1525800 -389.48734 -389.48734 5.7354442e-08 5.3512931e-08 6.3767397e-08 5.4782999e-08 -389.48734 0 1525900 -389.48734 -389.48734 4.5769516e-09 4.8682413e-09 3.0791276e-09 5.7834857e-09 -389.48734 0 1525929 -389.48734 -389.48734 -1.6177789e-10 1.6531238e-10 5.1279178e-10 -1.1634378e-09 -389.48734 0 Loop time of 0.454238 on 1 procs for 588 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 = -389.487111561 -389.487343471 -389.487343471 Force two-norm initial, final = 0.222183 1.90258e-12 Force max component initial, final = 0.180503 1.3995e-12 Final line search alpha, max atom move = 1 1.3995e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38601 | 0.38601 | 0.38601 | 0.0 | 84.98 Neigh | 0.0063903 | 0.0063903 | 0.0063903 | 0.0 | 1.41 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 3.23 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.12 Other | | 0.04648 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1525929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525929 -389.46487 -389.46487 109.57311 -27.836554 83.532064 273.02382 -389.46487 0 1526000 -389.4657 -389.4657 1.25257 0.036131921 1.7134676 2.0081105 -389.4657 0 1526100 -389.46571 -389.46571 -0.067213922 -0.059044865 0.014999801 -0.1575967 -389.46571 0 1526200 -389.46571 -389.46571 -0.10530661 -0.11470948 -0.10235377 -0.098856562 -389.46571 0 1526300 -389.46571 -389.46571 -0.030806689 -0.037756831 -0.018990164 -0.035673073 -389.46571 0 1526400 -389.46571 -389.46571 0.0015605024 0.0035401975 0.00072316915 0.00041814055 -389.46571 0 1526500 -389.46571 -389.46571 4.0660066e-07 5.1301003e-07 -9.9466115e-07 1.7014531e-06 -389.46571 0 1526578 -389.46571 -389.46571 1.8376138e-06 2.0918399e-06 1.596115e-06 1.8248865e-06 -389.46571 0 Loop time of 0.521434 on 1 procs for 649 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 = -389.464871257 -389.465707137 -389.465707137 Force two-norm initial, final = 0.357496 3.87184e-09 Force max component initial, final = 0.328479 2.51744e-09 Final line search alpha, max atom move = 1 2.51744e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43625 | 0.43625 | 0.43625 | 0.0 | 83.66 Neigh | 0.011916 | 0.011916 | 0.011916 | 0.0 | 2.29 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 3.34 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.12 Other | | 0.05507 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1526578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526578 -389.42673 -389.42673 140.676 12.107608 92.802089 317.11829 -389.42673 0 1526600 -389.42794 -389.42794 17.67514 11.14972 24.509991 17.365709 -389.42794 0 1526700 -389.42803 -389.42803 -0.39079925 -1.1385516 0.027765173 -0.06161134 -389.42803 0 1526800 -389.42803 -389.42803 0.1230442 0.10078846 0.087698992 0.18064514 -389.42803 0 1526900 -389.42803 -389.42803 0.00018331627 0.0018487036 -0.0010072112 -0.00029154366 -389.42803 0 1527000 -389.42803 -389.42803 -1.4301562e-08 -1.3107459e-07 -3.920096e-08 1.2737087e-07 -389.42803 0 1527100 -389.42803 -389.42803 -3.6337849e-10 3.7672932e-10 3.6571546e-09 -5.1240194e-09 -389.42803 0 1527179 -389.42803 -389.42803 4.553702e-09 1.6457465e-08 7.9550721e-09 -1.0751431e-08 -389.42803 0 Loop time of 0.465848 on 1 procs for 601 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 = -389.426728533 -389.428031065 -389.428031065 Force two-norm initial, final = 0.417453 2.57117e-11 Force max component initial, final = 0.381577 1.98079e-11 Final line search alpha, max atom move = 1 1.98079e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38903 | 0.38903 | 0.38903 | 0.0 | 83.51 Neigh | 0.014177 | 0.014177 | 0.014177 | 0.0 | 3.04 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 3.28 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04669 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1527179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527179 -389.37723 -389.37723 120.78028 -15.295062 82.977661 294.65823 -389.37723 0 1527200 -389.37854 -389.37854 35.87829 32.645854 83.96876 -8.9797454 -389.37854 0 1527300 -389.37862 -389.37862 0.15582919 0.38968095 -0.13047488 0.2082815 -389.37862 0 1527400 -389.37863 -389.37863 0.26177592 0.30259374 0.21651239 0.26622165 -389.37863 0 1527500 -389.37863 -389.37863 -0.019628084 0.0091113814 -0.046623718 -0.021371914 -389.37863 0 1527600 -389.37863 -389.37863 0.00023285263 -0.00037663041 0.0048827279 -0.0038075396 -389.37863 0 1527700 -389.37863 -389.37863 -8.6379677e-06 -3.0962804e-06 3.1554777e-06 -2.59731e-05 -389.37863 0 1527800 -389.37863 -389.37863 -5.1103496e-06 -2.8275983e-06 -8.0150066e-06 -4.4884438e-06 -389.37863 0 1527900 -389.37863 -389.37863 1.3802165e-07 1.5184091e-07 5.2711307e-08 2.0951273e-07 -389.37863 0 1528000 -389.37863 -389.37863 -4.6768314e-09 -6.6497969e-09 -3.0702237e-09 -4.3104735e-09 -389.37863 0 1528100 -389.37863 -389.37863 4.3041081e-09 9.4345838e-09 8.1006537e-10 2.667675e-09 -389.37863 0 1528181 -389.37863 -389.37863 3.5938482e-09 1.5992668e-09 1.5851314e-09 7.5971463e-09 -389.37863 0 Loop time of 0.759403 on 1 procs for 1002 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37723434 -389.378625231 -389.378625231 Force two-norm initial, final = 0.393481 9.69026e-12 Force max component initial, final = 0.354605 9.14184e-12 Final line search alpha, max atom move = 1 9.14184e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64016 | 0.64016 | 0.64016 | 0.0 | 84.30 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 2.25 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 3.25 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.12 Other | | 0.07636 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528181 -389.42893 -389.42893 -89.036446 -7.0055611 -25.813187 -234.29059 -389.42893 0 1528200 -389.42995 -389.42995 -6.764839 -11.123655 -2.2484903 -6.9223717 -389.42995 0 1528300 -389.43001 -389.43001 0.049730034 -0.42924161 0.36820061 0.2102311 -389.43001 0 1528400 -389.43001 -389.43001 0.032793286 -0.064712191 -0.08568857 0.24878062 -389.43001 0 1528500 -389.43001 -389.43001 0.0028699799 0.0023528883 0.0013885892 0.0048684621 -389.43001 0 1528600 -389.43001 -389.43001 -2.9146157e-07 -1.9724634e-05 1.8792743e-05 5.7506301e-08 -389.43001 0 1528679 -389.43001 -389.43001 -2.6798942e-08 -2.4957988e-08 -3.0097075e-08 -2.5341762e-08 -389.43001 0 Loop time of 0.411647 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428930286 -389.430013655 -389.430013655 Force two-norm initial, final = 0.308145 5.88856e-11 Force max component initial, final = 0.281992 3.62193e-11 Final line search alpha, max atom move = 1 3.62193e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33439 | 0.33439 | 0.33439 | 0.0 | 81.23 Neigh | 0.02169 | 0.02169 | 0.02169 | 0.0 | 5.27 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 3.36 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.04109 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528679 -389.37725 -389.37725 78.895733 -53.916758 71.372771 219.23119 -389.37725 0 1528700 -389.37815 -389.37815 -11.576669 0.26126736 -27.905115 -7.0861582 -389.37815 0 1528800 -389.37819 -389.37819 3.0807281 1.9382318 3.6213621 3.6825903 -389.37819 0 1528900 -389.37819 -389.37819 -0.22596867 0.48424548 -1.572837 0.41068553 -389.37819 0 1529000 -389.37819 -389.37819 0.25228265 0.014434611 0.78167793 -0.039264607 -389.37819 0 1529100 -389.37819 -389.37819 -0.0024690578 -0.0039175065 -0.046830267 0.0433406 -389.37819 0 1529200 -389.37819 -389.37819 -8.2416549e-05 -0.00034926274 -7.118723e-05 0.00017320033 -389.37819 0 1529294 -389.37819 -389.37819 -5.9415187e-07 -8.5292321e-07 -7.6103574e-07 -1.6849665e-07 -389.37819 0 Loop time of 0.473356 on 1 procs for 615 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 = -389.377245286 -389.378193173 -389.378193173 Force two-norm initial, final = 0.307387 5.45238e-09 Force max component initial, final = 0.263842 1.08275e-09 Final line search alpha, max atom move = 1 1.08275e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3901 | 0.3901 | 0.3901 | 0.0 | 82.41 Neigh | 0.020853 | 0.020853 | 0.020853 | 0.0 | 4.41 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 3.27 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.04625 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1529294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529294 -389.32467 -389.32467 117.38129 30.688927 50.304666 271.15029 -389.32467 0 1529300 -389.3255 -389.3255 34.517538 57.524866 56.061295 -10.033546 -389.3255 0 1529400 -389.32576 -389.32576 0.24657054 0.17364335 0.41028216 0.15578612 -389.32576 0 1529500 -389.32576 -389.32576 -0.008362528 0.065774289 -0.014138852 -0.076723021 -389.32576 0 1529600 -389.32576 -389.32576 -0.00017091219 0.00016945722 0.00071755415 -0.0013997479 -389.32576 0 1529700 -389.32576 -389.32576 -6.2613878e-06 -6.2931049e-06 -6.0930055e-06 -6.3980529e-06 -389.32576 0 1529800 -389.32576 -389.32576 -8.6843711e-09 -1.1827167e-08 -5.8079395e-09 -8.4180069e-09 -389.32576 0 1529900 -389.32576 -389.32576 -7.0740888e-09 -9.7943564e-10 -5.3415716e-09 -1.4901259e-08 -389.32576 0 1529940 -389.32576 -389.32576 3.7613304e-09 5.134609e-09 1.171457e-09 4.9779253e-09 -389.32576 0 Loop time of 0.52955 on 1 procs for 646 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 = -389.324672937 -389.325762355 -389.325762355 Force two-norm initial, final = 0.353317 1.0135e-11 Force max component initial, final = 0.326353 6.1808e-12 Final line search alpha, max atom move = 1 6.1808e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43885 | 0.43885 | 0.43885 | 0.0 | 82.87 Neigh | 0.018377 | 0.018377 | 0.018377 | 0.0 | 3.47 Comm | 0.017637 | 0.017637 | 0.017637 | 0.0 | 3.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05389 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1529940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529940 -389.27844 -389.27844 167.71385 129.71922 44.45523 328.96709 -389.27844 0 1530000 -389.27954 -389.27954 -5.106611 -4.7530118 -6.9086307 -3.6581904 -389.27954 0 1530100 -389.27956 -389.27956 -0.15588593 -0.31677757 -0.042693298 -0.10818692 -389.27956 0 1530200 -389.27956 -389.27956 -1.1517551 -2.1597017 -0.83608546 -0.45947812 -389.27956 0 1530300 -389.27956 -389.27956 -0.006138023 -0.0080328271 -0.020320381 0.0099391395 -389.27956 0 1530400 -389.27956 -389.27956 -0.00011097501 0.001753335 -0.002590586 0.00050432603 -389.27956 0 1530500 -389.27956 -389.27956 1.901737e-07 3.1092096e-07 -8.5843342e-08 3.4544348e-07 -389.27956 0 1530600 -389.27956 -389.27956 -1.3358477e-08 -8.469857e-08 1.074684e-07 -6.2845263e-08 -389.27956 0 1530673 -389.27956 -389.27956 1.1054135e-09 1.3490431e-09 9.3523429e-10 1.0319629e-09 -389.27956 0 Loop time of 0.59857 on 1 procs for 733 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 = -389.278443935 -389.279558673 -389.279558673 Force two-norm initial, final = 0.441311 4.34212e-12 Force max component initial, final = 0.395997 1.62408e-12 Final line search alpha, max atom move = 1 1.62408e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49491 | 0.49491 | 0.49491 | 0.0 | 82.68 Neigh | 0.02325 | 0.02325 | 0.02325 | 0.0 | 3.88 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 3.27 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.12 Other | | 0.05994 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1530673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530673 -389.24216 -389.24216 191.96202 186.58665 40.637804 348.66162 -389.24216 0 1530700 -389.24295 -389.24295 31.967295 20.384647 24.872335 50.644904 -389.24295 0 1530800 -389.24307 -389.24307 -1.5427272 -1.3771405 -1.5862899 -1.6647512 -389.24307 0 1530900 -389.24307 -389.24307 -0.021188578 -0.00096711125 -0.047821342 -0.014777281 -389.24307 0 1531000 -389.24307 -389.24307 -0.16478248 -0.32892549 0.0034445163 -0.16886647 -389.24307 0 1531100 -389.24307 -389.24307 -0.022522543 -0.0012085591 -0.053182894 -0.013176176 -389.24307 0 1531200 -389.24307 -389.24307 -7.3113674e-06 -2.2344236e-05 9.9139103e-06 -9.5037762e-06 -389.24307 0 1531300 -389.24307 -389.24307 7.7909482e-08 3.9869418e-08 2.2805865e-07 -3.4199621e-08 -389.24307 0 1531400 -389.24307 -389.24307 1.0107063e-08 -2.6725149e-09 2.9133568e-08 3.8601359e-09 -389.24307 0 1531435 -389.24307 -389.24307 -2.5748404e-09 -1.5221044e-09 -4.0653745e-09 -2.1370423e-09 -389.24307 0 Loop time of 0.608595 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24216206 -389.24306635 -389.24306635 Force two-norm initial, final = 0.485189 6.65505e-12 Force max component initial, final = 0.419796 4.89699e-12 Final line search alpha, max atom move = 1 4.89699e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49904 | 0.49904 | 0.49904 | 0.0 | 82.00 Neigh | 0.028196 | 0.028196 | 0.028196 | 0.0 | 4.63 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 3.33 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.13 Other | | 0.06015 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1531435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531435 -389.21563 -389.21563 212.09954 218.36783 36.781036 381.14974 -389.21563 0 1531500 -389.21651 -389.21651 6.1430096 5.4818175 6.2147723 6.7324389 -389.21651 0 1531600 -389.21652 -389.21652 0.104022 0.1394278 0.18310673 -0.010468542 -389.21652 0 1531700 -389.21652 -389.21652 0.22117321 0.12594122 0.1775173 0.36006109 -389.21652 0 1531800 -389.21652 -389.21652 7.4937086e-06 0.0026815871 -0.0027451254 8.6019475e-05 -389.21652 0 1531900 -389.21652 -389.21652 2.2357166e-06 2.2864306e-06 2.4527414e-06 1.967978e-06 -389.21652 0 1532000 -389.21652 -389.21652 -2.0128199e-09 -7.6518771e-09 -2.5776315e-09 4.1910489e-09 -389.21652 0 1532012 -389.21652 -389.21652 9.6074692e-10 9.6143621e-10 -3.8739999e-10 2.3082045e-09 -389.21652 0 Loop time of 0.445451 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 = -389.215634355 -389.216523354 -389.216523354 Force two-norm initial, final = 0.535266 5.39059e-12 Force max component initial, final = 0.459025 2.77969e-12 Final line search alpha, max atom move = 1 2.77969e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36326 | 0.36326 | 0.36326 | 0.0 | 81.55 Neigh | 0.023679 | 0.023679 | 0.023679 | 0.0 | 5.32 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.32 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.04309 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532012 -389.19776 -389.19776 186.00438 146.40957 31.316089 380.28748 -389.19776 0 1532100 -389.1985 -389.1985 -8.3382302 -9.3778138 -12.976678 -2.6601988 -389.1985 0 1532200 -389.19852 -389.19852 0.16706727 -0.73196546 1.9655703 -0.73240305 -389.19852 0 1532300 -389.19852 -389.19852 1.4448257 1.8744818 1.1533283 1.3066671 -389.19852 0 1532400 -389.19852 -389.19852 -0.00088232203 0.04392905 -0.12930579 0.082729777 -389.19852 0 1532500 -389.19852 -389.19852 0.0062716928 0.0011220713 0.0076133278 0.010079679 -389.19852 0 1532600 -389.19852 -389.19852 -6.4771668e-05 0.00045281892 -0.001909977 0.001262843 -389.19852 0 1532700 -389.19852 -389.19852 0.00036214713 0.0016158245 -0.00032696351 -0.00020241959 -389.19852 0 1532800 -389.19852 -389.19852 -1.4757341e-05 -1.4544571e-05 -1.4852317e-05 -1.4875134e-05 -389.19852 0 1532900 -389.19852 -389.19852 -2.8372907e-08 -2.8548746e-08 -2.6616254e-08 -2.995372e-08 -389.19852 0 1532960 -389.19852 -389.19852 -1.5576095e-10 1.6851907e-09 5.2754744e-09 -7.427948e-09 -389.19852 0 Loop time of 0.733054 on 1 procs for 948 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 = -389.19776123 -389.198518052 -389.198518052 Force two-norm initial, final = 0.49521 1.17435e-11 Force max component initial, final = 0.458108 8.94694e-12 Final line search alpha, max atom move = 1 8.94694e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60268 | 0.60268 | 0.60268 | 0.0 | 82.21 Neigh | 0.030233 | 0.030233 | 0.030233 | 0.0 | 4.12 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 3.37 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.12 Other | | 0.07435 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1532960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532960 -389.18733 -389.18733 143.96036 32.165389 24.531499 375.18419 -389.18733 0 1533000 -389.18795 -389.18795 -37.714057 -37.842387 -35.83995 -39.459832 -389.18795 0 1533100 -389.18801 -389.18801 -0.4036168 1.5483458 -2.636911 -0.12228517 -389.18801 0 1533200 -389.18801 -389.18801 -0.82760692 -1.2218784 -0.080901367 -1.180041 -389.18801 0 1533300 -389.18801 -389.18801 0.93115128 1.0933286 0.86696604 0.83315924 -389.18801 0 1533400 -389.18801 -389.18801 -0.025582649 -0.026375681 -0.024842012 -0.025530253 -389.18801 0 1533434 -389.18801 -389.18801 -0.0027380284 -0.0057809622 -0.011431804 0.0089986808 -389.18801 0 Loop time of 0.385912 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187329075 -389.188014146 -389.188014146 Force two-norm initial, final = 0.456802 2.22068e-05 Force max component initial, final = 0.452066 1.3779e-05 Final line search alpha, max atom move = 1 1.3779e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31118 | 0.31118 | 0.31118 | 0.0 | 80.63 Neigh | 0.024477 | 0.024477 | 0.024477 | 0.0 | 6.34 Comm | 0.013356 | 0.013356 | 0.013356 | 0.0 | 3.46 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.11 Other | | 0.03638 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1533434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533434 -389.18485 -389.18485 102.10278 -59.033203 23.749995 341.59155 -389.18485 0 1533500 -389.18539 -389.18539 0.048753019 -1.0586082 0.72593893 0.47892829 -389.18539 0 1533600 -389.18542 -389.18542 -0.016418436 -0.026843671 -0.014561664 -0.0078499732 -389.18542 0 1533700 -389.18542 -389.18542 0.0028000481 0.0020755495 -0.013157619 0.019482214 -389.18542 0 1533800 -389.18542 -389.18542 9.5387394e-07 -0.00020187125 1.8729943e-05 0.00018600292 -389.18542 0 1533899 -389.18542 -389.18542 -3.0971944e-08 -1.4081029e-07 6.7192764e-08 -1.9298307e-08 -389.18542 0 Loop time of 0.396723 on 1 procs for 465 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 = -389.184850489 -389.185420385 -389.185420385 Force two-norm initial, final = 0.420472 4.6707e-10 Force max component initial, final = 0.411666 1.6975e-10 Final line search alpha, max atom move = 1 1.6975e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3185 | 0.3185 | 0.3185 | 0.0 | 80.28 Neigh | 0.024785 | 0.024785 | 0.024785 | 0.0 | 6.25 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.52 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.13 Other | | 0.0389 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1533899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533899 -389.19143 -389.19143 81.306334 -80.723614 28.803489 295.83913 -389.19143 0 1533900 -389.19149 -389.19149 -119.6995 -175.22976 -137.83058 -46.038147 -389.19149 0 1534000 -389.19187 -389.19187 -0.66602969 -0.57862136 -0.12249003 -1.2969777 -389.19187 0 1534100 -389.19187 -389.19187 -0.35177947 -0.25238827 -0.69331051 -0.10963962 -389.19187 0 1534200 -389.19187 -389.19187 -0.44714899 -1.0057961 -0.29649663 -0.039154234 -389.19187 0 1534300 -389.19187 -389.19187 -0.0037707822 0.044991077 -0.1582008 0.10189738 -389.19187 0 1534400 -389.19187 -389.19187 0.0057692819 0.0054388531 0.016865933 -0.0049969407 -389.19187 0 1534500 -389.19187 -389.19187 0.00010547731 7.1856445e-05 0.00013664196 0.00010793352 -389.19187 0 1534600 -389.19187 -389.19187 1.2720265e-07 -1.288807e-06 6.4375409e-07 1.0266609e-06 -389.19187 0 1534700 -389.19187 -389.19187 -9.5157573e-08 -7.2454639e-08 -1.0426424e-07 -1.0875384e-07 -389.19187 0 1534767 -389.19187 -389.19187 -4.1578428e-09 -4.5262089e-09 -2.8003149e-09 -5.1470045e-09 -389.19187 0 Loop time of 0.699899 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 = -389.191427674 -389.191871615 -389.191871615 Force two-norm initial, final = 0.373096 1.01669e-11 Force max component initial, final = 0.356576 6.20208e-12 Final line search alpha, max atom move = 1 6.20208e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58061 | 0.58061 | 0.58061 | 0.0 | 82.96 Neigh | 0.025312 | 0.025312 | 0.025312 | 0.0 | 3.62 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 3.41 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.12 Other | | 0.06909 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1534767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534767 -389.20619 -389.20619 32.582971 -116.53083 35.620141 178.6596 -389.20619 0 1534800 -389.20647 -389.20647 -10.463643 1.9931502 -4.7195968 -28.664484 -389.20647 0 1534900 -389.20648 -389.20648 0.64578691 -0.053010467 0.84199283 1.1483784 -389.20648 0 1535000 -389.20648 -389.20648 0.85843771 0.16635707 1.2851089 1.1238472 -389.20648 0 1535100 -389.20648 -389.20648 0.28558313 -0.11931135 0.0067716035 0.96928914 -389.20648 0 1535200 -389.20648 -389.20648 -0.096878883 -0.040311948 -0.081643057 -0.16868164 -389.20648 0 1535300 -389.20648 -389.20648 -0.011504981 -0.013876884 0.078091966 -0.098730027 -389.20648 0 1535400 -389.20648 -389.20648 -0.0015702987 -0.015854046 0.022752765 -0.011609615 -389.20648 0 1535500 -389.20648 -389.20648 -0.00032532191 -0.00033041624 -0.00032035835 -0.00032519115 -389.20648 0 1535600 -389.20648 -389.20648 -6.0853229e-07 -2.2639807e-07 -1.1106953e-06 -4.8850355e-07 -389.20648 0 1535658 -389.20648 -389.20648 2.7748846e-08 2.8844256e-08 2.7371576e-08 2.7030706e-08 -389.20648 0 Loop time of 0.688194 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 = -389.20619123 -389.206479157 -389.206479157 Force two-norm initial, final = 0.265901 6.6569e-11 Force max component initial, final = 0.215364 3.47799e-11 Final line search alpha, max atom move = 1 3.47799e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58383 | 0.58383 | 0.58383 | 0.0 | 84.83 Neigh | 0.011616 | 0.011616 | 0.011616 | 0.0 | 1.69 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 3.34 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.12 Other | | 0.06876 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 1535658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535658 -389.2274 -389.2274 -11.430729 -121.02132 34.8605 51.868636 -389.2274 0 1535700 -389.22781 -389.22781 -1.5502721 -1.8770311 -2.052746 -0.72103907 -389.22781 0 1535800 -389.22781 -389.22781 0.21658365 0.44494833 -0.33949689 0.5442995 -389.22781 0 1535900 -389.22781 -389.22781 -0.01383905 0.08715002 -0.10254182 -0.026125348 -389.22781 0 1536000 -389.22781 -389.22781 0.00073456676 0.085408572 -0.026590386 -0.056614486 -389.22781 0 1536100 -389.22781 -389.22781 0.00050528852 0.0005704335 0.00045534466 0.0004900874 -389.22781 0 1536200 -389.22781 -389.22781 -1.2290186e-06 -4.3875169e-06 -2.0453913e-06 2.7458525e-06 -389.22781 0 1536300 -389.22781 -389.22781 6.5096403e-09 1.0251257e-08 1.5098967e-08 -5.8213023e-09 -389.22781 0 1536337 -389.22781 -389.22781 -2.6566477e-09 -6.4918796e-09 1.6198694e-09 -3.0979328e-09 -389.22781 0 Loop time of 0.492109 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227404112 -389.227810354 -389.227810354 Force two-norm initial, final = 0.180573 1.17072e-11 Force max component initial, final = 0.14589 7.82735e-12 Final line search alpha, max atom move = 1 7.82735e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41894 | 0.41894 | 0.41894 | 0.0 | 85.13 Neigh | 0.007581 | 0.007581 | 0.007581 | 0.0 | 1.54 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 3.35 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.12 Other | | 0.04835 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1536337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536337 -389.25405 -389.25405 -48.623894 -120.31811 25.223419 -50.776988 -389.25405 0 1536400 -389.25466 -389.25466 -2.1966883 0.61331138 -9.3989563 2.19558 -389.25466 0 1536500 -389.25466 -389.25466 -0.14455513 0.0072317095 -0.10949876 -0.33139834 -389.25466 0 1536600 -389.25466 -389.25466 -0.41009783 -0.4555279 -0.32926409 -0.44550149 -389.25466 0 1536700 -389.25466 -389.25466 -0.14713928 -0.10673799 -0.19138236 -0.14329749 -389.25466 0 1536800 -389.25466 -389.25466 -3.376563e-05 0.00011182437 0.00028411513 -0.0004972364 -389.25466 0 1536900 -389.25466 -389.25466 1.5963907e-08 3.8056482e-08 -5.2081822e-09 1.5043422e-08 -389.25466 0 1537000 -389.25466 -389.25466 -6.5567353e-11 3.5570082e-09 6.9836229e-10 -4.4520726e-09 -389.25466 0 1537027 -389.25466 -389.25466 -2.2869265e-09 -2.4092014e-09 -1.9791906e-09 -2.4723875e-09 -389.25466 0 Loop time of 0.512172 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254047893 -389.254664828 -389.254664828 Force two-norm initial, final = 0.182107 6.04976e-12 Force max component initial, final = 0.145037 2.9802e-12 Final line search alpha, max atom move = 1 2.9802e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43515 | 0.43515 | 0.43515 | 0.0 | 84.96 Neigh | 0.0091794 | 0.0091794 | 0.0091794 | 0.0 | 1.79 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.31 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.13 Other | | 0.05011 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1537027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537027 -389.28173 -389.28173 -69.581884 -107.19441 7.5813032 -109.13255 -389.28173 0 1537100 -389.28238 -389.28238 -9.5776749 -3.9826461 -12.713119 -12.03726 -389.28238 0 1537200 -389.28239 -389.28239 0.062658063 -0.027806606 0.14047332 0.075307474 -389.28239 0 1537300 -389.28239 -389.28239 -0.00066556115 -0.00054965091 -0.0017283573 0.00028132476 -389.28239 0 1537400 -389.28239 -389.28239 -0.00039040063 0.00018970866 0.0007252325 -0.0020861431 -389.28239 0 1537500 -389.28239 -389.28239 -2.7022575e-06 6.4765162e-07 -2.3242399e-06 -6.430184e-06 -389.28239 0 1537600 -389.28239 -389.28239 -2.7356877e-09 -8.4395663e-09 6.0242882e-09 -5.791785e-09 -389.28239 0 1537638 -389.28239 -389.28239 -7.1779359e-09 1.2030609e-09 -1.5695554e-08 -7.0413147e-09 -389.28239 0 Loop time of 0.476216 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28172718 -389.282393891 -389.282393891 Force two-norm initial, final = 0.201391 2.09245e-11 Force max component initial, final = 0.13154 1.8913e-11 Final line search alpha, max atom move = 1 1.8913e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39587 | 0.39587 | 0.39587 | 0.0 | 83.13 Neigh | 0.016536 | 0.016536 | 0.016536 | 0.0 | 3.47 Comm | 0.016327 | 0.016327 | 0.016327 | 0.0 | 3.43 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.12 Other | | 0.04681 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1537638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537638 -389.3066 -389.3066 -62.390391 -60.791905 -11.436698 -114.94257 -389.3066 0 1537700 -389.30703 -389.30703 15.798631 21.497647 16.89768 9.0005678 -389.30703 0 1537800 -389.30705 -389.30705 -0.090230978 0.70384367 0.56187908 -1.5364157 -389.30705 0 1537900 -389.30705 -389.30705 -0.19812328 -0.21870223 -0.28134358 -0.094324034 -389.30705 0 1538000 -389.30705 -389.30705 0.16632558 0.16043384 0.17620228 0.16234063 -389.30705 0 1538100 -389.30705 -389.30705 -1.6540018e-07 -1.8081864e-08 1.3223276e-06 -1.8004463e-06 -389.30705 0 1538130 -389.30705 -389.30705 -3.7318391e-05 -3.9913745e-05 -4.7995576e-05 -2.4045852e-05 -389.30705 0 Loop time of 0.363952 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306600124 -389.3070462 -389.3070462 Force two-norm initial, final = 0.167973 8.07553e-08 Force max component initial, final = 0.138521 5.78285e-08 Final line search alpha, max atom move = 1 5.78285e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29639 | 0.29639 | 0.29639 | 0.0 | 81.44 Neigh | 0.019509 | 0.019509 | 0.019509 | 0.0 | 5.36 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 3.36 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.03531 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1538130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538130 -389.32498 -389.32498 -26.777442 24.913672 -24.064747 -81.18125 -389.32498 0 1538200 -389.3251 -389.3251 0.15405056 0.3553495 0.2422404 -0.13543822 -389.3251 0 1538300 -389.32511 -389.32511 -0.16954117 -0.11454254 -0.29135139 -0.10272957 -389.32511 0 1538400 -389.32511 -389.32511 -0.0191707 -0.01588447 -0.0070362727 -0.034591357 -389.32511 0 1538500 -389.32511 -389.32511 -0.0067021353 0.0059805629 -0.022896094 -0.0031908746 -389.32511 0 1538600 -389.32511 -389.32511 -1.4320118e-05 -3.3470264e-06 -2.108495e-05 -1.8528377e-05 -389.32511 0 1538700 -389.32511 -389.32511 -1.3143725e-07 6.0968617e-08 -1.365197e-07 -3.1876068e-07 -389.32511 0 1538793 -389.32511 -389.32511 -4.7379968e-09 -6.6211743e-09 -3.6343485e-09 -3.9584676e-09 -389.32511 0 Loop time of 0.518407 on 1 procs for 663 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 = -389.324975325 -389.325106853 -389.325106853 Force two-norm initial, final = 0.109822 1.04869e-11 Force max component initial, final = 0.0978197 7.97694e-12 Final line search alpha, max atom move = 1 7.97694e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43662 | 0.43662 | 0.43662 | 0.0 | 84.22 Neigh | 0.012305 | 0.012305 | 0.012305 | 0.0 | 2.37 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 3.18 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.12 Other | | 0.05222 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538793 -389.33268 -389.33268 8.6976611 96.530177 -25.99535 -44.441843 -389.33268 0 1538800 -389.3327 -389.3327 -0.16510232 -1.7707626 0.86353366 0.411922 -389.3327 0 1538900 -389.3327 -389.3327 0.040805446 -0.015446848 0.021951054 0.11591213 -389.3327 0 1539000 -389.3327 -389.3327 0.0049733173 0.0028297269 -0.044612667 0.056702892 -389.3327 0 1539100 -389.3327 -389.3327 -7.9923651e-05 -0.0016478672 -0.0021785012 0.0035865974 -389.3327 0 1539150 -389.3327 -389.3327 -6.7450184e-05 -7.2377559e-05 -6.3531587e-05 -6.6441405e-05 -389.3327 0 Loop time of 0.257447 on 1 procs for 357 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.332680025 -389.332703347 -389.332703347 Force two-norm initial, final = 0.132046 9.8127e-07 Force max component initial, final = 0.116306 1.82253e-07 Final line search alpha, max atom move = 0.5 9.11265e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22014 | 0.22014 | 0.22014 | 0.0 | 85.51 Neigh | 0.0037334 | 0.0037334 | 0.0037334 | 0.0 | 1.45 Comm | 0.0083456 | 0.0083456 | 0.0083456 | 0.0 | 3.24 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.03 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.12 Other | | 0.02484 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1539150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539150 -389.32626 -389.32626 42.888971 149.30275 -10.049144 -10.586698 -389.32626 0 1539200 -389.3264 -389.3264 -1.8535518 -0.8906213 -1.2796027 -3.3904315 -389.3264 0 1539300 -389.3264 -389.3264 -0.037617341 -0.044166117 -0.031870593 -0.036815313 -389.3264 0 1539400 -389.3264 -389.3264 1.0142883e-06 1.0021211e-05 -5.6245775e-06 -1.3537689e-06 -389.3264 0 1539500 -389.3264 -389.3264 1.0710407e-08 2.3676818e-08 1.0631087e-07 -9.7856469e-08 -389.3264 0 1539572 -389.3264 -389.3264 -6.5956667e-08 -2.6091107e-08 -5.3879034e-08 -1.1789986e-07 -389.3264 0 Loop time of 0.306443 on 1 procs for 422 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 = -389.326264667 -389.32640038 -389.32640038 Force two-norm initial, final = 0.185194 1.64074e-10 Force max component initial, final = 0.17989 1.4207e-10 Final line search alpha, max atom move = 1 1.4207e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26189 | 0.26189 | 0.26189 | 0.0 | 85.46 Neigh | 0.0047276 | 0.0047276 | 0.0047276 | 0.0 | 1.54 Comm | 0.0096836 | 0.0096836 | 0.0096836 | 0.0 | 3.16 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.11 Other | | 0.02971 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1539572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539572 -389.30281 -389.30281 51.930608 150.48959 4.2077122 1.0945217 -389.30281 0 1539600 -389.30319 -389.30319 0.54357121 0.26093892 0.85428968 0.51548504 -389.30319 0 1539700 -389.30319 -389.30319 -0.024663459 0.039172694 0.10131528 -0.21447835 -389.30319 0 1539800 -389.30319 -389.30319 -0.10247531 -0.10144816 -0.10099573 -0.10498203 -389.30319 0 1539900 -389.30319 -389.30319 -0.031904492 -0.041083078 -0.022565533 -0.032064866 -389.30319 0 1540000 -389.30319 -389.30319 -1.7232544e-05 0.00051561096 -0.00028399624 -0.00028331235 -389.30319 0 1540100 -389.30319 -389.30319 2.7744791e-09 9.6748062e-08 -3.4232272e-07 2.5389809e-07 -389.30319 0 1540200 -389.30319 -389.30319 -5.4117217e-09 -4.3152668e-09 -4.1218425e-09 -7.7980557e-09 -389.30319 0 1540236 -389.30319 -389.30319 4.9067654e-10 5.3855687e-10 -5.1177435e-10 1.4452471e-09 -389.30319 0 Loop time of 0.499882 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302814719 -389.30319359 -389.30319359 Force two-norm initial, final = 0.194886 2.64509e-12 Force max component initial, final = 0.181333 1.74167e-12 Final line search alpha, max atom move = 1 1.74167e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42869 | 0.42869 | 0.42869 | 0.0 | 85.76 Neigh | 0.0045271 | 0.0045271 | 0.0045271 | 0.0 | 0.91 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 3.13 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.13 Other | | 0.05025 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1540236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540236 -389.26015 -389.26015 62.718004 116.70432 10.861608 60.588079 -389.26015 0 1540300 -389.26115 -389.26115 -1.0635126 -1.1595514 -0.75914071 -1.2718458 -389.26115 0 1540400 -389.26115 -389.26115 -0.4428632 -0.46605803 -0.5563997 -0.30613188 -389.26115 0 1540500 -389.26115 -389.26115 2.7125094e-05 0.00098069649 -0.0017973274 0.00089800615 -389.26115 0 1540600 -389.26115 -389.26115 3.5698369e-05 0.00012976539 4.6034889e-05 -6.8705176e-05 -389.26115 0 1540700 -389.26115 -389.26115 -2.6942538e-08 -2.7992159e-08 -4.7520852e-08 -5.314601e-09 -389.26115 0 1540800 -389.26115 -389.26115 -2.0981997e-08 -1.1519339e-08 -1.5178502e-08 -3.6248151e-08 -389.26115 0 1540822 -389.26115 -389.26115 -3.9588639e-09 4.8170875e-09 -1.3537399e-08 -3.1562801e-09 -389.26115 0 Loop time of 0.470308 on 1 procs for 586 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 = -389.260152995 -389.261150399 -389.261150399 Force two-norm initial, final = 0.198164 1.89627e-11 Force max component initial, final = 0.140636 1.6315e-11 Final line search alpha, max atom move = 1 1.6315e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39816 | 0.39816 | 0.39816 | 0.0 | 84.66 Neigh | 0.0087767 | 0.0087767 | 0.0087767 | 0.0 | 1.87 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 3.19 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04768 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1540822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540822 -389.19833 -389.19833 62.430181 55.952705 11.009542 120.3283 -389.19833 0 1540900 -389.20009 -389.20009 -1.1411357 -6.2917815 -2.1189627 4.9873371 -389.20009 0 1541000 -389.20009 -389.20009 -0.053445876 0.040366026 -0.10177643 -0.098927229 -389.20009 0 1541100 -389.20009 -389.20009 -0.034181999 -0.061071173 -0.069397437 0.027922615 -389.20009 0 1541200 -389.20009 -389.20009 -0.012666204 -0.02292972 0.017854985 -0.032923878 -389.20009 0 1541300 -389.20009 -389.20009 -1.3790199e-06 1.0084133e-06 -3.1359983e-05 2.621451e-05 -389.20009 0 1541325 -389.20009 -389.20009 1.8396879e-06 -4.0562309e-05 6.2571962e-05 -1.6490589e-05 -389.20009 0 Loop time of 0.41178 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198331243 -389.200091287 -389.200091287 Force two-norm initial, final = 0.226809 9.49052e-08 Force max component initial, final = 0.145018 7.5415e-08 Final line search alpha, max atom move = 1 7.5415e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33536 | 0.33536 | 0.33536 | 0.0 | 81.44 Neigh | 0.022142 | 0.022142 | 0.022142 | 0.0 | 5.38 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 3.33 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.11 Other | | 0.04 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 52 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 : 1541325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541325 -389.11938 -389.11938 40.588887 -45.721755 -2.1660723 169.65449 -389.11938 0 1541400 -389.12177 -389.12177 1.5022995 0.74001067 -0.93888767 4.7057755 -389.12177 0 1541500 -389.12177 -389.12177 -0.017566461 0.0065400494 -0.040960281 -0.018279151 -389.12177 0 1541600 -389.12177 -389.12177 -0.0036862233 0.0068309624 -0.011409954 -0.0064796786 -389.12177 0 1541639 -389.12177 -389.12177 0.0024405812 0.0048216567 0.00063248548 0.0018676014 -389.12177 0 Loop time of 0.244062 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119377879 -389.121773839 -389.121773839 Force two-norm initial, final = 0.283374 6.30739e-06 Force max component initial, final = 0.204488 5.81306e-06 Final line search alpha, max atom move = 1 5.81306e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19799 | 0.19799 | 0.19799 | 0.0 | 81.12 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 5.95 Comm | 0.0081971 | 0.0081971 | 0.0081971 | 0.0 | 3.36 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.14 Other | | 0.02294 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1541639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541639 -389.02781 -389.02781 43.984205 -96.24774 -21.145488 249.34584 -389.02781 0 1541700 -389.03098 -389.03098 -7.3886503 7.1195528 -14.535054 -14.75045 -389.03098 0 1541800 -389.03099 -389.03099 -0.6617477 -0.67496165 -0.62358069 -0.68670077 -389.03099 0 1541900 -389.03099 -389.03099 -0.28383355 -0.59728785 -0.12973981 -0.124473 -389.03099 0 1542000 -389.03099 -389.03099 -0.10358091 0.40754127 -0.33173825 -0.38654576 -389.03099 0 1542100 -389.03099 -389.03099 -0.15046941 -0.21331833 -0.079015169 -0.15907473 -389.03099 0 1542200 -389.03099 -389.03099 -0.10283027 -0.071715967 -0.12075286 -0.11602198 -389.03099 0 1542300 -389.03099 -389.03099 -0.028308346 -0.046339574 -0.01250666 -0.026078804 -389.03099 0 1542400 -389.03099 -389.03099 0.00052831866 -0.00055427125 -0.00020074783 0.0023399751 -389.03099 0 1542500 -389.03099 -389.03099 7.7715714e-08 6.3185857e-08 1.1500628e-07 5.4955006e-08 -389.03099 0 1542600 -389.03099 -389.03099 3.6072e-08 2.6550109e-08 5.364533e-08 2.8020563e-08 -389.03099 0 1542641 -389.03099 -389.03099 -2.5526736e-08 -2.5550449e-08 -1.5623085e-08 -3.5406675e-08 -389.03099 0 Loop time of 0.748023 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027805648 -389.030991431 -389.030991431 Force two-norm initial, final = 0.386655 5.63864e-11 Force max component initial, final = 0.300567 4.26739e-11 Final line search alpha, max atom move = 1 4.26739e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63678 | 0.63678 | 0.63678 | 0.0 | 85.13 Neigh | 0.013339 | 0.013339 | 0.013339 | 0.0 | 1.78 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 3.14 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.07332 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1542641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542641 -388.93145 -388.93145 70.683192 -100.21437 -40.050909 352.31485 -388.93145 0 1542700 -388.93546 -388.93546 1.6908007 11.436443 -3.2826091 -3.0814322 -388.93546 0 1542800 -388.93549 -388.93549 0.032276078 0.26512167 -0.0052799969 -0.16301344 -388.93549 0 1542900 -388.93549 -388.93549 -0.033877122 -0.040251439 -0.024586386 -0.036793542 -388.93549 0 1543000 -388.93549 -388.93549 0.0053349515 0.0051509053 0.0059697171 0.0048842321 -388.93549 0 1543100 -388.93549 -388.93549 -4.7251904e-06 -4.8756283e-06 -4.768004e-06 -4.531939e-06 -388.93549 0 1543200 -388.93549 -388.93549 3.5078628e-08 8.1416182e-08 -4.559232e-08 6.9412023e-08 -388.93549 0 1543300 -388.93549 -388.93549 1.1145603e-09 -8.8706447e-10 6.8984847e-09 -2.6677392e-09 -388.93549 0 1543400 -388.93549 -388.93549 -1.3519365e-09 -1.6905269e-09 -1.2759947e-09 -1.0892878e-09 -388.93549 0 1543451 -388.93549 -388.93549 -1.202889e-09 -1.4233823e-09 -1.5015657e-09 -6.8371901e-10 -388.93549 0 Loop time of 0.628069 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931447526 -388.935489161 -388.935489161 Force two-norm initial, final = 0.499146 3.08016e-12 Force max component initial, final = 0.424738 1.81055e-12 Final line search alpha, max atom move = 1 1.81055e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51877 | 0.51877 | 0.51877 | 0.0 | 82.60 Neigh | 0.02732 | 0.02732 | 0.02732 | 0.0 | 4.35 Comm | 0.020867 | 0.020867 | 0.020867 | 0.0 | 3.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.12 Other | | 0.06022 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1543451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543451 -388.83835 -388.83835 108.05593 -68.197483 -43.849419 436.21469 -388.83835 0 1543500 -388.84295 -388.84295 6.0602065 9.220088 6.1820917 2.7784399 -388.84295 0 1543600 -388.84306 -388.84306 0.81441351 2.1677358 1.7723862 -1.4968814 -388.84306 0 1543700 -388.84306 -388.84306 -0.32001659 -1.3340734 -1.5790922 1.9531158 -388.84306 0 1543800 -388.84306 -388.84306 -0.26577369 -0.93303827 0.99154373 -0.85582652 -388.84306 0 1543900 -388.84306 -388.84306 -0.055703102 -0.018101043 -0.090560685 -0.058447577 -388.84306 0 1544000 -388.84306 -388.84306 0.0020167316 0.0018149643 0.00067553819 0.0035596924 -388.84306 0 1544100 -388.84306 -388.84306 2.8454744e-06 5.1809255e-05 -7.3562834e-05 3.0290003e-05 -388.84306 0 1544200 -388.84306 -388.84306 2.1690375e-07 1.7715114e-07 2.4358465e-07 2.2997545e-07 -388.84306 0 1544300 -388.84306 -388.84306 -2.0185357e-09 -2.6167742e-09 -1.78265e-08 1.4387667e-08 -388.84306 0 1544333 -388.84306 -388.84306 -7.0162425e-10 2.845272e-09 1.1911015e-09 -6.1412462e-09 -388.84306 0 Loop time of 0.694446 on 1 procs for 882 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 = -388.838349244 -388.843064666 -388.843064666 Force two-norm initial, final = 0.581445 8.48807e-12 Force max component initial, final = 0.525993 7.40364e-12 Final line search alpha, max atom move = 1 7.40364e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57328 | 0.57328 | 0.57328 | 0.0 | 82.55 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 4.37 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 3.24 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.11 Other | | 0.06737 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544333 -388.75635 -388.75635 180.60523 45.577214 -12.39046 508.62894 -388.75635 0 1544400 -388.76211 -388.76211 27.254941 10.263596 14.58068 56.920547 -388.76211 0 1544500 -388.76226 -388.76226 1.1497496 0.052421197 -3.1410255 6.537853 -388.76226 0 1544600 -388.76226 -388.76226 0.74779193 1.710102 0.011074589 0.52219917 -388.76226 0 1544700 -388.76226 -388.76226 -0.081353858 -0.31718452 0.52160292 -0.44847997 -388.76226 0 1544800 -388.76226 -388.76226 -0.0053454652 0.011306089 -0.0036392447 -0.02370324 -388.76226 0 1544850 -388.76226 -388.76226 -0.00011972529 0.00027234264 6.7662788e-06 -0.0006382848 -388.76226 0 Loop time of 0.452878 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.756351558 -388.762261731 -388.762261731 Force two-norm initial, final = 0.656744 2.12365e-06 Force max component initial, final = 0.613517 7.69818e-07 Final line search alpha, max atom move = 1 7.69818e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34365 | 0.34365 | 0.34365 | 0.0 | 75.88 Neigh | 0.051674 | 0.051674 | 0.051674 | 0.0 | 11.41 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.54 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.11 Other | | 0.04093 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 1544850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544850 -388.69429 -388.69429 244.06678 197.46996 21.657077 513.07331 -388.69429 0 1544900 -388.70032 -388.70032 136.7425 145.92203 168.71642 95.589037 -388.70032 0 1545000 -388.70071 -388.70071 6.3000062 7.7590069 4.3136197 6.8273918 -388.70071 0 1545100 -388.70071 -388.70071 -0.49629639 -2.6353036 0.75587003 0.39054441 -388.70071 0 1545200 -388.70071 -388.70071 -0.0017467906 -0.0055797762 0.0023331934 -0.0019937889 -388.70071 0 1545300 -388.70071 -388.70071 3.0865709e-05 -6.7961712e-05 0.00052919162 -0.00036863278 -388.70071 0 1545400 -388.70071 -388.70071 1.2902059e-07 4.5587938e-06 -7.4055215e-06 3.2337895e-06 -388.70071 0 1545500 -388.70071 -388.70071 5.4978125e-09 2.7531729e-08 -1.4555973e-08 3.5176813e-09 -388.70071 0 1545600 -388.70071 -388.70071 -6.6852398e-09 -2.0138294e-08 2.982155e-09 -2.8995801e-09 -388.70071 0 1545685 -388.70071 -388.70071 3.3920317e-09 3.8290767e-09 9.8887688e-10 5.3581414e-09 -388.70071 0 Loop time of 0.664262 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.694285175 -388.700707958 -388.700707958 Force two-norm initial, final = 0.696367 8.16834e-12 Force max component initial, final = 0.619243 6.46675e-12 Final line search alpha, max atom move = 1 6.46675e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5394 | 0.5394 | 0.5394 | 0.0 | 81.20 Neigh | 0.038479 | 0.038479 | 0.038479 | 0.0 | 5.79 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 3.33 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.06337 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 1545685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545685 -388.65312 -388.65312 239.69319 252.46541 17.970817 448.64334 -388.65312 0 1545700 -388.65731 -388.65731 -14.058225 79.524864 -195.31531 73.615773 -388.65731 0 1545800 -388.6592 -388.6592 20.499884 42.680277 45.460307 -26.640934 -388.6592 0 1545900 -388.6593 -388.6593 -7.4063262 -5.3719995 -5.9728086 -10.874171 -388.6593 0 1546000 -388.65932 -388.65932 7.7900882 9.257117 9.1244739 4.9886736 -388.65932 0 1546100 -388.65932 -388.65932 -0.0079146245 -0.72008854 0.14178713 0.55455754 -388.65932 0 1546200 -388.65932 -388.65932 -1.6906376e-05 6.3477667e-05 -0.0002550396 0.00014084281 -388.65932 0 1546300 -388.65932 -388.65932 -9.6066716e-06 -9.1678043e-06 -1.0138819e-05 -9.5133911e-06 -388.65932 0 1546398 -388.65932 -388.65932 4.8126831e-08 5.4659584e-08 4.6407581e-08 4.3313329e-08 -388.65932 0 Loop time of 0.646512 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65312367 -388.659323663 -388.659323663 Force two-norm initial, final = 0.645547 1.04689e-10 Force max component initial, final = 0.541931 6.60837e-11 Final line search alpha, max atom move = 1 6.60837e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4786 | 0.4786 | 0.4786 | 0.0 | 74.03 Neigh | 0.086177 | 0.086177 | 0.086177 | 0.0 | 13.33 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 3.62 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.12 Other | | 0.0574 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 1546398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546398 -388.63054 -388.63054 199.81188 269.33873 -11.90122 341.99812 -388.63054 0 1546400 -388.63068 -388.63068 -4.0339815 -17.685735 43.692533 -38.108742 -388.63068 0 1546500 -388.63563 -388.63563 7.0700817 11.035958 -0.20345802 10.377745 -388.63563 0 1546600 -388.63565 -388.63565 0.59591038 1.2656437 1.0515166 -0.52942922 -388.63565 0 1546700 -388.63565 -388.63565 0.18181555 0.072756899 0.21671566 0.25597409 -388.63565 0 1546800 -388.63565 -388.63565 -0.064993284 -0.067246166 -0.063709413 -0.064024272 -388.63565 0 1546900 -388.63565 -388.63565 -0.010926436 0.05226526 -0.073075868 -0.0119687 -388.63565 0 1547000 -388.63565 -388.63565 -0.0027713065 -0.016837449 0.010112454 -0.0015889244 -388.63565 0 1547100 -388.63565 -388.63565 -0.0025530682 -0.00075087069 -0.0043508314 -0.0025575026 -388.63565 0 1547200 -388.63565 -388.63565 -2.9928742e-07 6.1520259e-06 2.8949573e-05 -3.5999461e-05 -388.63565 0 1547300 -388.63565 -388.63565 5.3447591e-07 5.6622609e-07 6.4304616e-07 3.9415547e-07 -388.63565 0 1547383 -388.63565 -388.63565 -7.3137019e-09 -1.9834798e-08 2.3801594e-08 -2.5907902e-08 -388.63565 0 Loop time of 0.7965 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630538075 -388.635652801 -388.635652801 Force two-norm initial, final = 0.54326 4.92347e-11 Force max component initial, final = 0.413523 3.13245e-11 Final line search alpha, max atom move = 1 3.13245e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64423 | 0.64423 | 0.64423 | 0.0 | 80.88 Neigh | 0.048403 | 0.048403 | 0.048403 | 0.0 | 6.08 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 3.31 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.12 Other | | 0.07632 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547383 -388.62166 -388.62166 141.48447 259.38431 -34.04353 199.11262 -388.62166 0 1547400 -388.62304 -388.62304 15.122467 -0.45295577 7.6535957 38.166762 -388.62304 0 1547500 -388.62359 -388.62359 4.9740216 1.8433632 9.3013134 3.7773881 -388.62359 0 1547600 -388.62361 -388.62361 -3.0351155 -3.7650681 1.9124144 -7.2526928 -388.62361 0 1547700 -388.62362 -388.62362 -0.32391454 0.14250547 -0.04491583 -1.0693332 -388.62362 0 1547800 -388.62362 -388.62362 0.028395314 -0.083801983 0.071960663 0.097027262 -388.62362 0 1547900 -388.62362 -388.62362 -1.832602e-05 -0.0033649358 0.0057747354 -0.0024647776 -388.62362 0 1548000 -388.62362 -388.62362 -1.6351836e-06 -5.1977759e-05 8.6837819e-05 -3.9765612e-05 -388.62362 0 1548100 -388.62362 -388.62362 5.4489016e-07 6.263607e-07 4.4732358e-07 5.6098621e-07 -388.62362 0 1548105 -388.62362 -388.62362 5.9868796e-09 -7.2242657e-08 1.0004991e-07 -9.8466095e-09 -388.62362 0 Loop time of 0.632588 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621655879 -388.623616419 -388.623616419 Force two-norm initial, final = 0.407522 1.19678e-09 Force max component initial, final = 0.313929 2.82055e-10 Final line search alpha, max atom move = 1 2.82055e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48394 | 0.48394 | 0.48394 | 0.0 | 76.50 Neigh | 0.067101 | 0.067101 | 0.067101 | 0.0 | 10.61 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 3.51 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.11 Other | | 0.05845 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1548105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548105 -388.61814 -388.61814 77.556984 179.25779 -28.450643 81.863803 -388.61814 0 1548200 -388.61864 -388.61864 -6.8528342 -7.8509169 -6.9055224 -5.8020634 -388.61864 0 1548300 -388.61865 -388.61865 -1.9401917 -2.0975504 -2.9927259 -0.73029868 -388.61865 0 1548400 -388.61865 -388.61865 -1.2545631 -0.88718425 -0.33098082 -2.5455243 -388.61865 0 1548500 -388.61865 -388.61865 0.1068884 0.12860627 0.030031665 0.16202725 -388.61865 0 1548600 -388.61865 -388.61865 0.0018126576 0.0016256565 0.0027544003 0.0010579158 -388.61865 0 1548700 -388.61865 -388.61865 0.0009683712 0.0016305058 0.00027942671 0.00099518109 -388.61865 0 1548800 -388.61865 -388.61865 1.4608557e-06 1.8976251e-05 -1.174764e-05 -2.846044e-06 -388.61865 0 1548900 -388.61865 -388.61865 -2.18337e-08 3.074401e-07 -1.2225867e-07 -2.5068252e-07 -388.61865 0 1548915 -388.61865 -388.61865 1.9444941e-08 2.1201216e-08 1.5976852e-08 2.1156755e-08 -388.61865 0 Loop time of 0.623015 on 1 procs for 810 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 = -388.618137525 -388.618653213 -388.618653213 Force two-norm initial, final = 0.245656 5.83309e-11 Force max component initial, final = 0.217078 2.56766e-11 Final line search alpha, max atom move = 1 2.56766e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52203 | 0.52203 | 0.52203 | 0.0 | 83.79 Neigh | 0.018296 | 0.018296 | 0.018296 | 0.0 | 2.94 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 3.25 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.06158 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1548915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548915 -388.61937 -388.61937 -21.866146 9.2497407 -21.415919 -53.43226 -388.61937 0 1549000 -388.6194 -388.6194 -2.94206 -1.824767 -3.7654838 -3.2359291 -388.6194 0 1549098 -388.6194 -388.6194 0.0090857718 0.026213746 0.0031627655 -0.0021191961 -388.6194 0 Loop time of 0.132573 on 1 procs for 183 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619370333 -388.619404063 -388.619404063 Force two-norm initial, final = 0.0708521 6.04289e-05 Force max component initial, final = 0.0647252 3.17501e-05 Final line search alpha, max atom move = 1 3.17501e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11115 | 0.11115 | 0.11115 | 0.0 | 83.84 Neigh | 0.0039699 | 0.0039699 | 0.0039699 | 0.0 | 2.99 Comm | 0.0045068 | 0.0045068 | 0.0045068 | 0.0 | 3.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.12 Other | | 0.01276 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15394 ave 15394 max 15394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15394 Ave neighs/atom = 132.707 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 : 1549098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549098 -388.6256 -388.6256 -118.42451 -164.22828 -14.587112 -176.45814 -388.6256 0 1549100 -388.62563 -388.62563 -3.3846614 2.6472977 -19.341125 6.5398433 -388.62563 0 1549200 -388.62658 -388.62658 -2.1069461 -3.7619909 2.8587894 -5.4176368 -388.62658 0 1549300 -388.62659 -388.62659 2.4040597 2.6358445 1.1050786 3.4712559 -388.62659 0 1549400 -388.62659 -388.62659 1.5909628 1.4687453 2.5446485 0.75949445 -388.62659 0 1549500 -388.62659 -388.62659 -0.0060710395 -0.019027336 0.012395052 -0.011580834 -388.62659 0 1549600 -388.62659 -388.62659 0.0034288113 0.027990746 -0.0056986357 -0.012005677 -388.62659 0 1549700 -388.62659 -388.62659 -3.353641e-05 -2.0474446e-05 -7.8688781e-05 -1.4460024e-06 -388.62659 0 1549761 -388.62659 -388.62659 1.393024e-05 1.1616575e-05 1.112317e-05 1.9050976e-05 -388.62659 0 Loop time of 0.533361 on 1 procs for 663 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 = -388.625600712 -388.626592126 -388.626592126 Force two-norm initial, final = 0.296864 4.29444e-08 Force max component initial, final = 0.213735 2.30755e-08 Final line search alpha, max atom move = 1 2.30755e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43199 | 0.43199 | 0.43199 | 0.0 | 80.99 Neigh | 0.030434 | 0.030434 | 0.030434 | 0.0 | 5.71 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 3.50 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.12 Other | | 0.0515 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 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 : 1549761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549761 -388.63939 -388.63939 -154.02089 -232.63038 -5.7759795 -223.65632 -388.63939 0 1549800 -388.64109 -388.64109 22.409395 16.63049 38.090147 12.507547 -388.64109 0 1549900 -388.64143 -388.64143 2.5325271 4.1746005 2.4190532 1.0039275 -388.64143 0 1550000 -388.64143 -388.64143 -0.37230148 -0.85749705 -1.1464888 0.88708143 -388.64143 0 1550100 -388.64143 -388.64143 0.028384145 0.21604812 0.2850551 -0.41595078 -388.64143 0 1550200 -388.64143 -388.64143 0.013584959 0.016863734 0.012942629 0.010948515 -388.64143 0 1550300 -388.64143 -388.64143 0.10497891 0.099018085 0.13625257 0.079666062 -388.64143 0 1550400 -388.64143 -388.64143 0.0078271537 0.0087171749 0.0062988571 0.0084654291 -388.64143 0 1550500 -388.64143 -388.64143 6.8524244e-07 -6.4433106e-06 -1.0785712e-05 1.9284749e-05 -388.64143 0 1550600 -388.64143 -388.64143 -1.1020908e-08 -8.2743839e-08 -2.6640181e-08 7.6321297e-08 -388.64143 0 1550700 -388.64143 -388.64143 -6.874689e-08 -4.7677577e-08 -1.2169473e-07 -3.6868367e-08 -388.64143 0 1550800 -388.64143 -388.64143 1.9340224e-08 1.3914569e-08 2.506008e-08 1.9046023e-08 -388.64143 0 1550900 -388.64143 -388.64143 8.5038244e-09 -6.2402693e-09 2.0650188e-08 1.1101555e-08 -388.64143 0 1550929 -388.64143 -388.64143 -3.4593198e-09 -3.2420809e-09 -3.437276e-09 -3.6986024e-09 -388.64143 0 Loop time of 0.908278 on 1 procs for 1168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639390095 -388.64143383 -388.64143383 Force two-norm initial, final = 0.399735 7.84368e-12 Force max component initial, final = 0.281648 4.47781e-12 Final line search alpha, max atom move = 1 4.47781e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75627 | 0.75627 | 0.75627 | 0.0 | 83.26 Neigh | 0.029678 | 0.029678 | 0.029678 | 0.0 | 3.27 Comm | 0.030996 | 0.030996 | 0.030996 | 0.0 | 3.41 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.12 Other | | 0.09001 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 71 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 : 1550929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550929 -388.66204 -388.66204 -163.39231 -223.34966 -8.4036831 -258.42359 -388.66204 0 1551000 -388.66524 -388.66524 32.870091 39.953885 47.195478 11.460911 -388.66524 0 1551100 -388.66539 -388.66539 11.317313 6.4276074 6.4014529 21.122878 -388.66539 0 1551200 -388.66544 -388.66544 5.7112494 4.3299268 3.4333671 9.3704544 -388.66544 0 1551300 -388.66545 -388.66545 -8.5110411 -8.8632995 -9.015163 -7.6546609 -388.66545 0 1551400 -388.66545 -388.66545 0.0079379654 0.055319204 0.022439021 -0.053944329 -388.66545 0 1551500 -388.66545 -388.66545 7.6705503e-05 0.00019185048 0.00018355915 -0.00014529313 -388.66545 0 1551600 -388.66545 -388.66545 6.896144e-06 8.9050041e-05 -9.3771335e-05 2.5409727e-05 -388.66545 0 1551700 -388.66545 -388.66545 1.5719199e-07 7.0149791e-07 1.7766603e-08 -2.4768855e-07 -388.66545 0 1551800 -388.66545 -388.66545 -9.733432e-09 -2.0111733e-08 -1.5377207e-08 6.2886441e-09 -388.66545 0 1551838 -388.66545 -388.66545 5.7057093e-09 4.7292574e-09 4.4347731e-09 7.9530974e-09 -388.66545 0 Loop time of 0.850829 on 1 procs for 909 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 = -388.662037688 -388.665447139 -388.665447139 Force two-norm initial, final = 0.429637 1.28411e-11 Force max component initial, final = 0.312694 9.62304e-12 Final line search alpha, max atom move = 1 9.62304e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60503 | 0.60503 | 0.60503 | 0.0 | 71.11 Neigh | 0.13832 | 0.13832 | 0.13832 | 0.0 | 16.26 Comm | 0.032767 | 0.032767 | 0.032767 | 0.0 | 3.85 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.07363 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 334 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551838 -388.69733 -388.69733 -183.40126 -198.65439 -30.254358 -321.29504 -388.69733 0 1551900 -388.7018 -388.7018 -8.9742392 -7.1467818 8.7366335 -28.512569 -388.7018 0 1552000 -388.702 -388.702 1.761948 -3.2391283 -0.60589806 9.1308704 -388.702 0 1552100 -388.70201 -388.70201 -3.4518148 -4.2440001 -5.0534042 -1.0580402 -388.70201 0 1552200 -388.70202 -388.70202 -0.17076881 0.28341429 -0.3091629 -0.48655782 -388.70202 0 1552300 -388.70202 -388.70202 -0.31222145 -0.15091861 -0.68961908 -0.096126647 -388.70202 0 1552400 -388.70202 -388.70202 -0.27871954 0.34646031 -0.67380398 -0.50881493 -388.70202 0 1552500 -388.70202 -388.70202 -0.72024898 0.38705733 -1.0049897 -1.5428146 -388.70202 0 1552600 -388.70202 -388.70202 0.029582486 0.058131042 -0.020433525 0.051049939 -388.70202 0 1552700 -388.70202 -388.70202 -0.0021423759 0.0064337134 -0.020211213 0.0073503717 -388.70202 0 1552789 -388.70202 -388.70202 0.12790155 0.15137777 0.12480023 0.10752665 -388.70202 0 Loop time of 0.814458 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.697332998 -388.702020132 -388.702020132 Force two-norm initial, final = 0.478685 0.000274839 Force max component initial, final = 0.388497 0.000182912 Final line search alpha, max atom move = 1 0.000182912 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60097 | 0.60097 | 0.60097 | 0.0 | 73.79 Neigh | 0.11061 | 0.11061 | 0.11061 | 0.0 | 13.58 Comm | 0.030745 | 0.030745 | 0.030745 | 0.0 | 3.77 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.10 Other | | 0.07111 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 Neighbor list builds = 263 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 : 1552789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552789 -388.75037 -388.75037 -248.98608 -204.43627 -49.075477 -493.4465 -388.75037 0 1552800 -388.7547 -388.7547 326.64092 283.19849 325.5004 371.22387 -388.7547 0 1552900 -388.75739 -388.75739 0.10492566 -0.62465797 -0.015341606 0.95477655 -388.75739 0 1553000 -388.75742 -388.75742 -9.5791377 -4.0126998 -12.713066 -12.011647 -388.75742 0 1553100 -388.75743 -388.75743 -0.96445919 -1.5505097 -0.89934704 -0.44352079 -388.75743 0 1553200 -388.75743 -388.75743 0.37630969 0.45804566 0.34123798 0.32964544 -388.75743 0 1553300 -388.75743 -388.75743 0.0014391049 0.0028409784 0.00062782439 0.00084851198 -388.75743 0 1553400 -388.75743 -388.75743 0.0011490407 0.00093872091 0.0016184836 0.00088991745 -388.75743 0 1553500 -388.75743 -388.75743 5.9465148e-07 1.0619079e-05 9.5371872e-06 -1.8372312e-05 -388.75743 0 1553600 -388.75743 -388.75743 -9.1083281e-10 -1.867687e-08 2.4987009e-08 -9.0426373e-09 -388.75743 0 1553658 -388.75743 -388.75743 3.911907e-08 3.6619212e-08 4.0452493e-08 4.0285504e-08 -388.75743 0 Loop time of 0.733397 on 1 procs for 869 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 = -388.750373375 -388.757428298 -388.757428298 Force two-norm initial, final = 0.671452 9.75488e-11 Force max component initial, final = 0.596187 4.88264e-11 Final line search alpha, max atom move = 1 4.88264e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57085 | 0.57085 | 0.57085 | 0.0 | 77.84 Neigh | 0.066391 | 0.066391 | 0.066391 | 0.0 | 9.05 Comm | 0.02653 | 0.02653 | 0.02653 | 0.0 | 3.62 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.12 Other | | 0.06859 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 156 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 : 1553658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553658 -388.8281 -388.8281 -278.17755 -129.94334 -43.160602 -661.42872 -388.8281 0 1553700 -388.83592 -388.83592 -5.8999184 -1.9904505 -48.983818 33.274513 -388.83592 0 1553800 -388.83684 -388.83684 -2.8085424 0.533234 6.1357424 -15.094604 -388.83684 0 1553900 -388.83688 -388.83688 7.5897082 12.814268 12.139354 -2.1844974 -388.83688 0 1554000 -388.83688 -388.83688 2.4862205 0.56814741 0.85324495 6.037269 -388.83688 0 1554100 -388.83689 -388.83689 0.11576827 0.20162918 0.10025491 0.045420712 -388.83689 0 1554200 -388.83689 -388.83689 0.33768909 0.31960919 0.35586679 0.3375913 -388.83689 0 1554300 -388.83689 -388.83689 0.16245569 -0.2229559 0.40242743 0.30789554 -388.83689 0 1554400 -388.83689 -388.83689 0.94861649 1.0988568 1.0740642 0.67292846 -388.83689 0 1554500 -388.83689 -388.83689 0.0011349219 0.0019025574 0.006128008 -0.0046257996 -388.83689 0 1554600 -388.83689 -388.83689 -0.0009826163 -0.00070489918 0.0044048367 -0.0066477864 -388.83689 0 1554700 -388.83689 -388.83689 -0.0010161171 -0.0011616873 -0.0011082894 -0.00077837476 -388.83689 0 1554734 -388.83689 -388.83689 -5.523047e-06 0.00025328491 -0.00034776538 7.7911328e-05 -388.83689 0 Loop time of 0.953722 on 1 procs for 1076 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828101883 -388.836887682 -388.836887682 Force two-norm initial, final = 0.843782 5.67421e-07 Force max component initial, final = 0.798422 4.19407e-07 Final line search alpha, max atom move = 1 4.19407e-07 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70252 | 0.70252 | 0.70252 | 0.0 | 73.66 Neigh | 0.12988 | 0.12988 | 0.12988 | 0.0 | 13.62 Comm | 0.035688 | 0.035688 | 0.035688 | 0.0 | 3.74 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.11 Other | | 0.08438 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 317 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554734 -388.92771 -388.92771 -234.42161 -15.689838 -3.8932973 -683.6817 -388.92771 0 1554800 -388.93507 -388.93507 -29.198202 -33.585832 -11.764037 -42.244737 -388.93507 0 1554900 -388.93525 -388.93525 -0.15722695 0.84670278 1.5293004 -2.847684 -388.93525 0 1555000 -388.93526 -388.93526 -0.037874039 -0.46748673 0.29018066 0.063683958 -388.93526 0 1555100 -388.93526 -388.93526 -0.00053916863 -0.0038902652 0.020125157 -0.017852397 -388.93526 0 1555200 -388.93526 -388.93526 0.00046720454 0.0005076132 0.00044073068 0.00045326973 -388.93526 0 1555300 -388.93526 -388.93526 1.6259861e-07 -1.5837699e-06 4.9955154e-06 -2.9239497e-06 -388.93526 0 1555400 -388.93526 -388.93526 -5.7585079e-09 -1.0573049e-07 1.4879151e-08 7.3575818e-08 -388.93526 0 1555500 -388.93526 -388.93526 -1.781931e-08 -1.0882354e-09 -1.861265e-08 -3.3757045e-08 -388.93526 0 1555519 -388.93526 -388.93526 6.5265856e-10 1.3895162e-09 -3.9676626e-10 9.6522571e-10 -388.93526 0 Loop time of 0.634559 on 1 procs for 785 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 = -388.927705058 -388.93525649 -388.93525649 Force two-norm initial, final = 0.856615 3.11249e-12 Force max component initial, final = 0.824608 1.67461e-12 Final line search alpha, max atom move = 1 1.67461e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51215 | 0.51215 | 0.51215 | 0.0 | 80.71 Neigh | 0.037393 | 0.037393 | 0.037393 | 0.0 | 5.89 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 3.52 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.11 Other | | 0.0618 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 91 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 : 1555519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555519 -389.03714 -389.03714 -209.36174 20.825327 8.4700261 -657.38057 -389.03714 0 1555600 -389.0438 -389.0438 16.420566 18.07207 12.959893 18.229736 -389.0438 0 1555700 -389.04385 -389.04385 -4.1946603 -3.7194947 -2.8645752 -5.9999112 -389.04385 0 1555800 -389.04386 -389.04386 -0.83377125 1.1545515 -1.348914 -2.3069513 -389.04386 0 1555900 -389.04386 -389.04386 0.0041167198 -0.014208416 0.019208379 0.007350196 -389.04386 0 1556000 -389.04386 -389.04386 4.0487598e-05 3.7793076e-05 6.4080849e-05 1.9588869e-05 -389.04386 0 1556100 -389.04386 -389.04386 2.3894744e-07 7.6292363e-07 -3.188988e-07 2.7281749e-07 -389.04386 0 1556200 -389.04386 -389.04386 -9.7705387e-09 -2.3620771e-08 -1.9618024e-08 1.3927178e-08 -389.04386 0 1556300 -389.04386 -389.04386 4.4914771e-09 6.7398704e-09 3.5571141e-09 3.1774469e-09 -389.04386 0 1556309 -389.04386 -389.04386 -4.4411112e-09 1.2769251e-09 -6.9310465e-09 -7.6692122e-09 -389.04386 0 Loop time of 0.632179 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037138606 -389.043856697 -389.043856697 Force two-norm initial, final = 0.8288 1.44661e-11 Force max component initial, final = 0.792442 9.24821e-12 Final line search alpha, max atom move = 1 9.24821e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51237 | 0.51237 | 0.51237 | 0.0 | 81.05 Neigh | 0.035446 | 0.035446 | 0.035446 | 0.0 | 5.61 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 3.40 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.12 Other | | 0.06192 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 83 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 : 1556309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556309 -389.14868 -389.14868 -195.11034 21.331895 -1.1469861 -605.51592 -389.14868 0 1556400 -389.15439 -389.15439 3.6205189 13.704355 5.2597617 -8.1025598 -389.15439 0 1556500 -389.1544 -389.1544 -0.54736255 -0.78028095 0.60677257 -1.4685793 -389.1544 0 1556600 -389.1544 -389.1544 -0.14731849 -0.11858263 0.19397011 -0.51734295 -389.1544 0 1556700 -389.1544 -389.1544 0.46517756 0.68030992 0.43577455 0.27944822 -389.1544 0 1556800 -389.1544 -389.1544 0.0030185369 0.0036153458 0.0023258852 0.0031143798 -389.1544 0 1556900 -389.1544 -389.1544 9.6554958e-05 0.00010871681 7.0528688e-05 0.00011041938 -389.1544 0 1557000 -389.1544 -389.1544 8.6336308e-07 1.8824281e-06 2.2984316e-07 4.7781798e-07 -389.1544 0 1557100 -389.1544 -389.1544 -3.9016026e-09 1.8736891e-09 -1.7631419e-08 4.0529226e-09 -389.1544 0 1557101 -389.1544 -389.1544 3.0144466e-08 3.7814921e-08 1.3761447e-08 3.885703e-08 -389.1544 0 Loop time of 0.610033 on 1 procs for 792 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 = -389.148675313 -389.154399065 -389.154399065 Force two-norm initial, final = 0.768211 6.75631e-11 Force max component initial, final = 0.729627 4.68374e-11 Final line search alpha, max atom move = 1 4.68374e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50384 | 0.50384 | 0.50384 | 0.0 | 82.59 Neigh | 0.024647 | 0.024647 | 0.024647 | 0.0 | 4.04 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 3.31 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.12 Other | | 0.06043 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557101 -389.25355 -389.25355 -203.98947 -13.685448 -25.883451 -572.3995 -389.25355 0 1557200 -389.25862 -389.25862 29.385267 26.8141 26.817083 34.524616 -389.25862 0 1557300 -389.25865 -389.25865 1.3528347 0.58827455 3.6521547 -0.18192502 -389.25865 0 1557400 -389.25865 -389.25865 -0.63176688 -0.58278956 -1.0310765 -0.28143454 -389.25865 0 1557500 -389.25865 -389.25865 1.5877477 1.7862055 1.0685751 1.9084624 -389.25865 0 1557600 -389.25866 -389.25866 -0.00016149541 -0.0002555733 -0.00048255916 0.00025364621 -389.25866 0 1557700 -389.25866 -389.25866 -1.6867574e-05 -0.00095626456 0.00018517423 0.00072048761 -389.25866 0 1557800 -389.25866 -389.25866 -6.7951547e-07 9.3982324e-07 -6.2797793e-06 3.3014097e-06 -389.25866 0 1557900 -389.25866 -389.25866 1.1802449e-08 1.2772927e-08 1.1101915e-08 1.1532505e-08 -389.25866 0 1558000 -389.25866 -389.25866 -2.490904e-09 -1.6544294e-09 6.8976758e-09 -1.2715959e-08 -389.25866 0 1558014 -389.25866 -389.25866 1.5149003e-09 1.3509151e-08 -6.0310815e-09 -2.9333685e-09 -389.25866 0 Loop time of 0.729813 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25355293 -389.258655026 -389.258655026 Force two-norm initial, final = 0.726806 1.82998e-11 Force max component initial, final = 0.689509 1.62638e-11 Final line search alpha, max atom move = 1 1.62638e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58333 | 0.58333 | 0.58333 | 0.0 | 79.93 Neigh | 0.050566 | 0.050566 | 0.050566 | 0.0 | 6.93 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 3.40 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.12 Other | | 0.07005 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1558014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558014 -389.3464 -389.3464 -239.49861 -104.96406 -50.132656 -563.39912 -389.3464 0 1558100 -389.35118 -389.35118 3.6358368 5.8755588 24.639029 -19.607077 -389.35118 0 1558200 -389.3512 -389.3512 -0.23675596 -0.29538245 -0.24457163 -0.1703138 -389.3512 0 1558300 -389.3512 -389.3512 0.22100926 1.2747619 -0.52284364 -0.088890494 -389.3512 0 1558400 -389.3512 -389.3512 0.077005665 -0.24280802 -0.11230909 0.58613411 -389.3512 0 1558500 -389.3512 -389.3512 -0.011043835 -0.022206611 0.021094173 -0.032019068 -389.3512 0 1558597 -389.3512 -389.3512 0.00044282081 -0.00044855347 0.00065655828 0.0011204576 -389.3512 0 Loop time of 0.463909 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 = -389.346403198 -389.351203644 -389.351203644 Force two-norm initial, final = 0.725101 1.68507e-06 Force max component initial, final = 0.678462 1.34963e-06 Final line search alpha, max atom move = 1 1.34963e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35409 | 0.35409 | 0.35409 | 0.0 | 76.33 Neigh | 0.051113 | 0.051113 | 0.051113 | 0.0 | 11.02 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 3.57 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.11 Other | | 0.04151 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1558597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558597 -389.42374 -389.42374 -233.47424 -151.95963 -45.472604 -502.99049 -389.42374 0 1558600 -389.42508 -389.42508 673.97619 647.18939 472.16873 902.57045 -389.42508 0 1558700 -389.42748 -389.42748 -3.6078826 -4.816127 -14.068216 8.0606957 -389.42748 0 1558800 -389.42751 -389.42751 -0.13611767 -0.19687642 -0.071096131 -0.14038046 -389.42751 0 1558900 -389.42751 -389.42751 -0.028546551 -0.057467013 0.21657659 -0.24474923 -389.42751 0 1559000 -389.42751 -389.42751 -0.060535994 -0.064125511 -0.058179615 -0.059302857 -389.42751 0 1559100 -389.42751 -389.42751 0.0004171519 0.00037979408 0.00043738009 0.00043428152 -389.42751 0 1559200 -389.42751 -389.42751 -2.6354603e-07 -8.5287585e-07 5.6383227e-07 -5.0159452e-07 -389.42751 0 1559300 -389.42751 -389.42751 1.8246832e-09 -3.0700465e-08 3.2928816e-09 3.2881633e-08 -389.42751 0 1559400 -389.42751 -389.42751 -4.9028888e-09 -3.2796535e-09 -6.6577765e-09 -4.7712364e-09 -389.42751 0 1559500 -389.42751 -389.42751 -2.8217721e-09 -3.4300156e-09 -8.5747038e-10 -4.1778302e-09 -389.42751 0 1559512 -389.42751 -389.42751 3.2199721e-11 -7.7843831e-10 4.5560693e-11 8.2947678e-10 -389.42751 0 Loop time of 0.704775 on 1 procs for 915 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 = -389.423743945 -389.427509881 -389.427509881 Force two-norm initial, final = 0.661272 1.70476e-12 Force max component initial, final = 0.605503 9.98728e-13 Final line search alpha, max atom move = 1 9.98728e-13 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58867 | 0.58867 | 0.58867 | 0.0 | 83.53 Neigh | 0.022057 | 0.022057 | 0.022057 | 0.0 | 3.13 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 3.24 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.11 Other | | 0.0702 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1559512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559512 -389.48047 -389.48047 -178.65358 -171.60164 -17.560317 -346.79878 -389.48047 0 1559600 -389.48244 -389.48244 -1.1023121 -9.6265388 6.1974288 0.12217387 -389.48244 0 1559700 -389.48245 -389.48245 0.032526497 -0.036000844 0.033946428 0.099633906 -389.48245 0 1559800 -389.48245 -389.48245 0.022054417 5.8387392e-05 -0.068060463 0.13416533 -389.48245 0 1559900 -389.48245 -389.48245 0.015474491 0.013985355 0.014838825 0.017599291 -389.48245 0 1560000 -389.48245 -389.48245 -0.00044843741 -0.00039733571 -0.00042280129 -0.00052517524 -389.48245 0 1560052 -389.48245 -389.48245 7.9707692e-08 -8.426408e-06 -4.3842179e-06 1.3049749e-05 -389.48245 0 Loop time of 0.407633 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480471753 -389.482451034 -389.482451034 Force two-norm initial, final = 0.485855 1.99243e-08 Force max component initial, final = 0.417337 1.57056e-08 Final line search alpha, max atom move = 1 1.57056e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33571 | 0.33571 | 0.33571 | 0.0 | 82.36 Neigh | 0.01831 | 0.01831 | 0.01831 | 0.0 | 4.49 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 3.32 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.03949 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 39 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 : 1560052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560052 -389.51219 -389.51219 -83.251843 -155.48649 32.144963 -126.41401 -389.51219 0 1560100 -389.51259 -389.51259 -1.5280598 -1.3071657 -1.923495 -1.3535187 -389.51259 0 1560200 -389.51259 -389.51259 0.17683411 -0.99329312 1.4812812 0.042514306 -389.51259 0 1560300 -389.51259 -389.51259 -1.6495631 -1.6531624 -1.3915337 -1.9039931 -389.51259 0 1560400 -389.51259 -389.51259 -0.066725779 -0.25139836 0.53778568 -0.48656466 -389.51259 0 1560500 -389.51259 -389.51259 0.00024762819 -0.011590991 -0.00021332429 0.0125472 -389.51259 0 1560600 -389.51259 -389.51259 -0.0003560722 -0.00037416001 -0.00027585997 -0.00041819663 -389.51259 0 1560700 -389.51259 -389.51259 1.1262536e-08 -1.4696511e-07 1.217038e-06 -1.0362853e-06 -389.51259 0 1560800 -389.51259 -389.51259 6.2372009e-09 4.0152891e-09 -5.2699894e-10 1.5223313e-08 -389.51259 0 1560873 -389.51259 -389.51259 1.0835425e-09 2.4577638e-10 6.5649818e-11 2.9392013e-09 -389.51259 0 Loop time of 0.615416 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.512189126 -389.512594165 -389.512594165 Force two-norm initial, final = 0.252879 6.86019e-12 Force max component initial, final = 0.187066 3.53612e-12 Final line search alpha, max atom move = 1 3.53612e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52609 | 0.52609 | 0.52609 | 0.0 | 85.49 Neigh | 0.0056853 | 0.0056853 | 0.0056853 | 0.0 | 0.92 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 3.18 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.06313 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1560873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560873 -389.51868 -389.51868 43.537461 -76.995047 85.218147 122.38928 -389.51868 0 1560900 -389.51879 -389.51879 -9.2842301 -14.701389 -10.314283 -2.8370186 -389.51879 0 1561000 -389.5188 -389.5188 -0.35143893 -0.45198411 -0.32345595 -0.27887673 -389.5188 0 1561100 -389.5188 -389.5188 -0.011541419 -0.017556226 -0.011109397 -0.0059586333 -389.5188 0 1561200 -389.5188 -389.5188 -0.00028947948 0.0013668683 -0.0037529843 0.0015176776 -389.5188 0 1561300 -389.5188 -389.5188 1.822196e-06 2.0229206e-06 1.5996582e-06 1.8440093e-06 -389.5188 0 1561400 -389.5188 -389.5188 8.0810182e-09 6.475013e-10 -1.9831173e-08 4.3426726e-08 -389.5188 0 1561409 -389.5188 -389.5188 7.7753316e-10 -2.0567837e-08 -3.2595604e-08 5.5496041e-08 -389.5188 0 Loop time of 0.413026 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518681536 -389.518801759 -389.518801759 Force two-norm initial, final = 0.203425 8.38901e-11 Force max component initial, final = 0.14723 6.67542e-11 Final line search alpha, max atom move = 1 6.67542e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34646 | 0.34646 | 0.34646 | 0.0 | 83.88 Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 2.62 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 3.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.12 Other | | 0.04175 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1561409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561409 -389.50367 -389.50367 107.61688 -24.328741 108.08537 239.09401 -389.50367 0 1561500 -389.50426 -389.50426 -0.87369728 1.8706758 -4.5403737 0.048606077 -389.50426 0 1561600 -389.50427 -389.50427 -0.033132873 -0.034004668 -0.01743432 -0.047959632 -389.50427 0 1561700 -389.50427 -389.50427 -0.049221942 -0.068115923 -0.039789272 -0.039760632 -389.50427 0 1561800 -389.50427 -389.50427 -0.022561928 -0.025580234 -0.023875663 -0.018229886 -389.50427 0 1561900 -389.50427 -389.50427 -0.00020639231 -0.00030124871 -0.00024217183 -7.575639e-05 -389.50427 0 1562000 -389.50427 -389.50427 -5.7747665e-07 -6.8328061e-06 -7.9567248e-06 1.3057101e-05 -389.50427 0 1562091 -389.50427 -389.50427 -3.9386642e-08 -7.5422883e-08 -1.0303907e-07 6.0302031e-08 -389.50427 0 Loop time of 0.508346 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503674529 -389.504266378 -389.504266378 Force two-norm initial, final = 0.325952 2.40201e-10 Force max component initial, final = 0.287636 1.23965e-10 Final line search alpha, max atom move = 1 1.23965e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.423 | 0.423 | 0.423 | 0.0 | 83.21 Neigh | 0.015216 | 0.015216 | 0.015216 | 0.0 | 2.99 Comm | 0.017062 | 0.017062 | 0.017062 | 0.0 | 3.36 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.12 Other | | 0.05233 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1562091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562091 -389.47145 -389.47145 137.87223 14.605147 113.50498 285.50656 -389.47145 0 1562100 -389.47232 -389.47232 16.179389 16.056627 14.246752 18.234789 -389.47232 0 1562200 -389.47248 -389.47248 -0.063362504 -0.8846382 1.5135838 -0.8190331 -389.47248 0 1562300 -389.47248 -389.47248 -0.083745007 -0.50174851 -0.18702608 0.43753956 -389.47248 0 1562400 -389.47248 -389.47248 0.25591651 0.30091323 0.07585416 0.39098214 -389.47248 0 1562500 -389.47248 -389.47248 0.0073872799 -0.0061390107 0.040174741 -0.011873891 -389.47248 0 1562600 -389.47248 -389.47248 -1.8795169e-06 2.1501038e-05 1.0310795e-05 -3.7450383e-05 -389.47248 0 1562700 -389.47248 -389.47248 9.1333703e-09 -4.2035659e-06 4.1944249e-06 3.6541085e-08 -389.47248 0 1562800 -389.47248 -389.47248 -6.3980772e-09 -1.3504097e-08 5.4320527e-09 -1.1122187e-08 -389.47248 0 1562837 -389.47248 -389.47248 7.9090408e-09 7.4233987e-09 1.4315767e-08 1.9879562e-09 -389.47248 0 Loop time of 0.557322 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47145239 -389.472478968 -389.472478968 Force two-norm initial, final = 0.386337 2.09448e-11 Force max component initial, final = 0.343514 1.72262e-11 Final line search alpha, max atom move = 1 1.72262e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46997 | 0.46997 | 0.46997 | 0.0 | 84.33 Neigh | 0.013023 | 0.013023 | 0.013023 | 0.0 | 2.34 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.23 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.05545 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562837 -389.42658 -389.42658 111.83477 -20.185442 100.15702 255.53272 -389.42658 0 1562900 -389.42766 -389.42766 -21.45973 -14.888488 -24.082854 -25.407847 -389.42766 0 1563000 -389.42766 -389.42766 0.50719988 -0.2227177 1.6554092 0.088908106 -389.42766 0 1563100 -389.42766 -389.42766 0.11310382 0.16232422 0.040698086 0.13628915 -389.42766 0 1563200 -389.42766 -389.42766 0.025983123 0.0037575379 0.0097885677 0.064403264 -389.42766 0 1563300 -389.42766 -389.42766 5.5732598e-06 2.4770086e-06 5.1880003e-06 9.0547706e-06 -389.42766 0 1563400 -389.42766 -389.42766 3.0964643e-09 -2.2135279e-07 1.9511535e-07 3.5526835e-08 -389.42766 0 1563500 -389.42766 -389.42766 -1.7032387e-08 -2.3216743e-08 -1.7801756e-08 -1.0078663e-08 -389.42766 0 1563534 -389.42766 -389.42766 -4.5211924e-10 -1.2662134e-09 1.2536061e-09 -1.3437504e-09 -389.42766 0 Loop time of 0.543824 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426578383 -389.427661071 -389.427661071 Force two-norm initial, final = 0.352575 1.0137e-11 Force max component initial, final = 0.307496 2.2316e-12 Final line search alpha, max atom move = 1 2.2316e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46085 | 0.46085 | 0.46085 | 0.0 | 84.74 Neigh | 0.0091419 | 0.0091419 | 0.0091419 | 0.0 | 1.68 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 3.22 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.05555 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1563534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563534 -389.47259 -389.47259 -94.72325 -12.564172 -50.964187 -220.64139 -389.47259 0 1563600 -389.47354 -389.47354 5.9751105 6.7416092 5.2882685 5.895454 -389.47354 0 1563700 -389.47355 -389.47355 0.15697411 1.2055894 -0.025745729 -0.70892133 -389.47355 0 1563800 -389.47355 -389.47355 -0.80255638 -1.2396031 0.15810522 -1.3261713 -389.47355 0 1563900 -389.47355 -389.47355 -0.018322771 -0.3735082 0.15042398 0.16811591 -389.47355 0 1564000 -389.47355 -389.47355 0.0036765538 0.014021776 0.00080012955 -0.0037922442 -389.47355 0 1564100 -389.47355 -389.47355 -0.0007049426 -0.00064821925 -0.00086855119 -0.00059805735 -389.47355 0 1564200 -389.47355 -389.47355 5.3686166e-06 4.9263949e-06 7.3663218e-06 3.8131333e-06 -389.47355 0 1564300 -389.47355 -389.47355 7.3768965e-07 6.5133234e-07 4.3775643e-07 1.1239802e-06 -389.47355 0 1564399 -389.47355 -389.47355 3.9789744e-09 2.0839682e-09 3.8805218e-09 5.972433e-09 -389.47355 0 Loop time of 0.669545 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472590932 -389.473547908 -389.473547908 Force two-norm initial, final = 0.295116 1.07808e-11 Force max component initial, final = 0.26554 7.18832e-12 Final line search alpha, max atom move = 1 7.18832e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56448 | 0.56448 | 0.56448 | 0.0 | 84.31 Neigh | 0.016098 | 0.016098 | 0.016098 | 0.0 | 2.40 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 3.16 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.12 Other | | 0.06683 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 37 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 : 1564399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564399 -389.42426 -389.42426 56.205643 -67.041665 73.064277 162.59432 -389.42426 0 1564400 -389.42428 -389.42428 -93.504312 -131.42849 -86.189199 -62.895249 -389.42428 0 1564500 -389.42493 -389.42493 -2.1250388 -1.6318382 -2.8111807 -1.9320973 -389.42493 0 1564600 -389.42493 -389.42493 -0.056545829 0.15985402 -0.18710975 -0.14238175 -389.42493 0 1564700 -389.42493 -389.42493 -0.012433614 -0.023595388 -0.0061154093 -0.007590046 -389.42493 0 1564780 -389.42493 -389.42493 3.7707867e-05 -0.00079490979 0.0013731414 -0.00046510805 -389.42493 0 Loop time of 0.290267 on 1 procs for 381 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 = -389.424255903 -389.424933881 -389.424933881 Force two-norm initial, final = 0.249788 2.41086e-06 Force max component initial, final = 0.195661 1.65242e-06 Final line search alpha, max atom move = 1 1.65242e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24002 | 0.24002 | 0.24002 | 0.0 | 82.69 Neigh | 0.012892 | 0.012892 | 0.012892 | 0.0 | 4.44 Comm | 0.0093613 | 0.0093613 | 0.0093613 | 0.0 | 3.23 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.12 Other | | 0.02757 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564780 -389.374 -389.374 98.992704 17.553314 63.916849 215.50795 -389.374 0 1564800 -389.37479 -389.37479 -2.5341782 -3.4636102 0.39888393 -4.5378083 -389.37479 0 1564900 -389.37483 -389.37483 -0.39155756 -1.4945696 -0.3508673 0.6707642 -389.37483 0 1565000 -389.37483 -389.37483 0.26487421 0.16753906 -0.097997123 0.7250807 -389.37483 0 1565100 -389.37483 -389.37483 0.016943428 0.10699046 0.10467177 -0.16083195 -389.37483 0 1565200 -389.37483 -389.37483 -0.0012948624 -0.0092964664 0.0033473433 0.0020645361 -389.37483 0 1565300 -389.37483 -389.37483 4.5253462e-06 1.2668557e-05 3.1279774e-05 -3.0372292e-05 -389.37483 0 1565400 -389.37483 -389.37483 3.6098809e-08 -2.4682951e-08 -2.983465e-07 4.3132588e-07 -389.37483 0 1565500 -389.37483 -389.37483 -4.3802061e-09 4.7540944e-08 -3.7237567e-08 -2.3443996e-08 -389.37483 0 1565600 -389.37483 -389.37483 -6.4399362e-09 -7.0657065e-09 -1.8130284e-08 5.876182e-09 -389.37483 0 1565658 -389.37483 -389.37483 1.2395963e-08 8.9751924e-09 1.9137545e-08 9.0751521e-09 -389.37483 0 Loop time of 0.657019 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 = -389.373996181 -389.374825879 -389.374825879 Force two-norm initial, final = 0.2903 2.93172e-11 Force max component initial, final = 0.25935 2.30347e-11 Final line search alpha, max atom move = 1 2.30347e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55502 | 0.55502 | 0.55502 | 0.0 | 84.48 Neigh | 0.016346 | 0.016346 | 0.016346 | 0.0 | 2.49 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 3.17 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.12 Other | | 0.06386 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1565658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565658 -389.32913 -389.32913 166.19662 137.79542 60.852319 299.94212 -389.32913 0 1565700 -389.33007 -389.33007 3.6149118 0.19380158 -16.4422 27.093133 -389.33007 0 1565800 -389.33012 -389.33012 0.16638638 -0.55976022 0.31251043 0.74640894 -389.33012 0 1565900 -389.33012 -389.33012 -0.47752 -0.63603133 -0.59078545 -0.20574323 -389.33012 0 1566000 -389.33012 -389.33012 -0.47444769 -0.58289264 -0.91725582 0.076805377 -389.33012 0 1566100 -389.33012 -389.33012 0.0011835895 -0.044237749 0.015855745 0.031932773 -389.33012 0 1566173 -389.33012 -389.33012 -1.6539642e-05 1.8896012e-05 -3.0819985e-05 -3.7694955e-05 -389.33012 0 Loop time of 0.392565 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32912685 -389.330124761 -389.330124761 Force two-norm initial, final = 0.415833 8.02236e-08 Force max component initial, final = 0.361006 4.53679e-08 Final line search alpha, max atom move = 1 4.53679e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31962 | 0.31962 | 0.31962 | 0.0 | 81.42 Neigh | 0.023184 | 0.023184 | 0.023184 | 0.0 | 5.91 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 3.27 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03636 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1566173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566173 -389.29331 -389.29331 217.44201 234.67688 57.789675 359.85947 -389.29331 0 1566200 -389.29421 -389.29421 -7.5912268 -7.9438799 -6.469199 -8.3606016 -389.29421 0 1566300 -389.29433 -389.29433 -0.47306954 -1.4657816 -0.60834693 0.65491991 -389.29433 0 1566400 -389.29433 -389.29433 -0.018900867 0.3127715 0.63683822 -1.0063123 -389.29433 0 1566500 -389.29433 -389.29433 -0.24008779 -0.23113107 -0.20616736 -0.28296493 -389.29433 0 1566600 -389.29433 -389.29433 0.00037455817 -0.005353641 0.0044963842 0.0019809313 -389.29433 0 1566700 -389.29433 -389.29433 1.2185454e-07 -1.739357e-05 1.6692176e-05 1.0669578e-06 -389.29433 0 1566800 -389.29433 -389.29433 1.9995642e-07 1.0603388e-06 -4.1844361e-07 -4.2025914e-08 -389.29433 0 1566900 -389.29433 -389.29433 2.2848967e-10 9.5682286e-11 -2.5537557e-10 8.4516231e-10 -389.29433 0 1567000 -389.29433 -389.29433 -4.7401121e-09 -6.2021019e-09 -5.1724696e-09 -2.8457647e-09 -389.29433 0 1567031 -389.29433 -389.29433 1.8967268e-09 4.5436675e-09 6.62805e-10 4.8370774e-10 -389.29433 0 Loop time of 0.637119 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29331013 -389.294325483 -389.294325483 Force two-norm initial, final = 0.528725 6.09121e-12 Force max component initial, final = 0.433215 5.47022e-12 Final line search alpha, max atom move = 1 5.47022e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53466 | 0.53466 | 0.53466 | 0.0 | 83.92 Neigh | 0.019617 | 0.019617 | 0.019617 | 0.0 | 3.08 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 3.17 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.12 Other | | 0.0617 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1567031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567031 -389.26631 -389.26631 237.01126 255.62409 49.944233 405.46547 -389.26631 0 1567100 -389.26732 -389.26732 -6.5532028 -8.9934346 -0.31832173 -10.347852 -389.26732 0 1567200 -389.26736 -389.26736 -2.2060397 -0.84576272 -4.3393215 -1.4330349 -389.26736 0 1567300 -389.26736 -389.26736 -0.79895634 -1.0445178 -1.1370414 -0.21530975 -389.26736 0 1567400 -389.26736 -389.26736 2.1012205 1.8752531 2.9694385 1.45897 -389.26736 0 1567500 -389.26736 -389.26736 0.069147557 0.062943916 0.11022828 0.034270479 -389.26736 0 1567600 -389.26736 -389.26736 0.12729734 0.17212875 0.13579633 0.073966943 -389.26736 0 1567700 -389.26736 -389.26736 0.0042016921 0.006561409 0.0066239693 -0.00058030199 -389.26736 0 1567800 -389.26736 -389.26736 -0.0028398783 -0.0015681065 -0.0017472785 -0.0052042499 -389.26736 0 1567900 -389.26736 -389.26736 2.5531885e-08 1.291462e-07 -1.1765225e-07 6.5101697e-08 -389.26736 0 1568000 -389.26736 -389.26736 8.0710082e-10 1.9177903e-09 2.346791e-10 2.6883311e-10 -389.26736 0 1568100 -389.26736 -389.26736 -1.0832545e-09 -1.3657052e-09 -1.4207314e-09 -4.6332683e-10 -389.26736 0 1568114 -389.26736 -389.26736 -4.8794136e-09 1.1618267e-09 -7.4610323e-09 -8.3390353e-09 -389.26736 0 Loop time of 0.832677 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26631258 -389.2673602 -389.2673602 Force two-norm initial, final = 0.585117 1.36276e-11 Force max component initial, final = 0.488253 1.00414e-11 Final line search alpha, max atom move = 1 1.00414e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69428 | 0.69428 | 0.69428 | 0.0 | 83.38 Neigh | 0.029028 | 0.029028 | 0.029028 | 0.0 | 3.49 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 3.23 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.12 Other | | 0.08123 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1568114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568114 -389.2475 -389.2475 198.60759 161.6179 32.011842 402.19303 -389.2475 0 1568200 -389.24835 -389.24835 15.616122 18.310795 15.672415 12.865155 -389.24835 0 1568300 -389.24836 -389.24836 -1.4870554 -2.3294536 -2.0717498 -0.059962908 -389.24836 0 1568400 -389.24837 -389.24837 0.74157004 1.0131972 0.94578697 0.26572596 -389.24837 0 1568500 -389.24837 -389.24837 -0.036869904 -0.029220241 -0.03055091 -0.05083856 -389.24837 0 1568600 -389.24837 -389.24837 -0.0022629165 -0.00094800595 0.014866211 -0.020706954 -389.24837 0 1568700 -389.24837 -389.24837 -0.029911749 -0.035106863 -0.025759427 -0.028868958 -389.24837 0 1568800 -389.24837 -389.24837 -0.0037729371 -0.00401007 -0.0037971325 -0.0035116089 -389.24837 0 1568900 -389.24837 -389.24837 -2.7781374e-06 -1.2221336e-05 2.7936399e-06 1.0932839e-06 -389.24837 0 1568934 -389.24837 -389.24837 -2.9157917e-07 9.6661083e-06 -8.9459993e-06 -1.5948465e-06 -389.24837 0 Loop time of 0.687955 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247500334 -389.248367504 -389.248367504 Force two-norm initial, final = 0.526645 1.76004e-08 Force max component initial, final = 0.484457 1.16451e-08 Final line search alpha, max atom move = 1 1.16451e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53172 | 0.53172 | 0.53172 | 0.0 | 77.29 Neigh | 0.068376 | 0.068376 | 0.068376 | 0.0 | 9.94 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 3.52 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.11 Other | | 0.06273 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 166 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 : 1568934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568934 -389.23543 -389.23543 141.59872 23.88292 18.135006 382.77824 -389.23543 0 1569000 -389.23614 -389.23614 -9.1543454 -5.1035289 -22.02878 -0.33072685 -389.23614 0 1569100 -389.23616 -389.23616 0.45729508 0.89953701 0.75356578 -0.28121755 -389.23616 0 1569200 -389.23616 -389.23616 -0.11562969 -0.066028997 -0.12006874 -0.16079132 -389.23616 0 1569300 -389.23616 -389.23616 -0.002314187 -0.0022584331 -0.002325816 -0.0023583119 -389.23616 0 1569400 -389.23616 -389.23616 -1.5621778e-07 -7.8306602e-06 -3.7147452e-06 1.1076752e-05 -389.23616 0 1569500 -389.23616 -389.23616 -7.3867019e-09 3.2711422e-09 -9.3896442e-09 -1.6041604e-08 -389.23616 0 1569518 -389.23616 -389.23616 -1.3230435e-08 -5.4071293e-08 -4.1737556e-08 5.6117543e-08 -389.23616 0 Loop time of 0.447758 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23543477 -389.236155406 -389.236155406 Force two-norm initial, final = 0.464694 1.12788e-10 Force max component initial, final = 0.461186 6.75962e-11 Final line search alpha, max atom move = 1 6.75962e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37212 | 0.37212 | 0.37212 | 0.0 | 83.11 Neigh | 0.018006 | 0.018006 | 0.018006 | 0.0 | 4.02 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 3.32 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.04211 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1569518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569518 -389.23032 -389.23032 84.792893 -90.491497 4.599473 340.2707 -389.23032 0 1569600 -389.23089 -389.23089 -0.97705604 0.00011706002 -1.7882421 -1.1430431 -389.23089 0 1569700 -389.2309 -389.2309 -0.0017713658 -0.23746321 -0.13074979 0.3628989 -389.2309 0 1569800 -389.2309 -389.2309 -0.11261114 -0.094218625 -0.076751656 -0.16686312 -389.2309 0 1569900 -389.2309 -389.2309 -0.11849101 -0.11116464 -0.12169259 -0.12261581 -389.2309 0 1570000 -389.2309 -389.2309 2.8870113e-05 -0.00062139042 0.00050512625 0.00020287451 -389.2309 0 1570100 -389.2309 -389.2309 7.9916763e-05 9.5797994e-05 8.0108123e-05 6.3844171e-05 -389.2309 0 1570200 -389.2309 -389.2309 -1.5162048e-07 -6.3345795e-07 9.734098e-08 8.1255525e-08 -389.2309 0 1570283 -389.2309 -389.2309 -1.1122782e-08 1.2309203e-08 -4.2289917e-08 -3.3876305e-09 -389.2309 0 Loop time of 0.597098 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 = -389.230319316 -389.230902605 -389.230902605 Force two-norm initial, final = 0.426107 5.44552e-11 Force max component initial, final = 0.410046 5.0973e-11 Final line search alpha, max atom move = 1 5.0973e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50189 | 0.50189 | 0.50189 | 0.0 | 84.06 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.89 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 3.31 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.12 Other | | 0.05734 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1570283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570283 -389.23294 -389.23294 60.89124 -116.00391 4.2634414 294.41419 -389.23294 0 1570300 -389.23329 -389.23329 0.64149649 -1.6234261 -0.45319568 4.0011113 -389.23329 0 1570400 -389.2334 -389.2334 3.6381745 1.3618929 4.3324672 5.2201636 -389.2334 0 1570500 -389.23341 -389.23341 -1.614334 -1.2504957 -1.6617557 -1.9307505 -389.23341 0 1570600 -389.23341 -389.23341 -0.87921892 -0.40923658 -0.91036136 -1.3180588 -389.23341 0 1570700 -389.23341 -389.23341 0.23508523 0.23535548 0.27745996 0.19244025 -389.23341 0 1570800 -389.23341 -389.23341 7.1212987e-05 -0.00034969415 -0.0014359414 0.0019992745 -389.23341 0 1570900 -389.23341 -389.23341 -1.0725845e-05 -8.6132421e-06 -8.4253166e-06 -1.5138976e-05 -389.23341 0 1571000 -389.23341 -389.23341 1.9371209e-08 -1.1653762e-07 1.0714672e-07 6.7504525e-08 -389.23341 0 Loop time of 0.582886 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232939119 -389.233405526 -389.233405526 Force two-norm initial, final = 0.383372 2.12722e-10 Force max component initial, final = 0.354828 1.40498e-10 Final line search alpha, max atom move = 1 1.40498e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47916 | 0.47916 | 0.47916 | 0.0 | 82.20 Neigh | 0.027514 | 0.027514 | 0.027514 | 0.0 | 4.72 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 3.39 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.12 Other | | 0.05564 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1571000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571000 -389.24327 -389.24327 18.295583 -131.9261 9.9023638 176.91049 -389.24327 0 1571100 -389.24357 -389.24357 0.19085176 0.95846154 -2.3175057 1.9315995 -389.24357 0 1571200 -389.24357 -389.24357 -0.0031473729 -0.0053115061 -0.0032786303 -0.00085198238 -389.24357 0 1571300 -389.24357 -389.24357 -0.001523741 -0.00029175418 -0.0014672569 -0.0028122119 -389.24357 0 1571400 -389.24357 -389.24357 0.0085708578 0.0094795768 0.0096351606 0.006597836 -389.24357 0 1571500 -389.24357 -389.24357 -1.5262878e-07 8.818109e-07 3.0311878e-07 -1.642816e-06 -389.24357 0 1571600 -389.24357 -389.24357 1.1962297e-08 -8.81168e-09 4.661653e-08 -1.9179588e-09 -389.24357 0 1571630 -389.24357 -389.24357 2.7400532e-09 3.3797568e-09 1.4318592e-09 3.4085436e-09 -389.24357 0 Loop time of 0.480175 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243274847 -389.243565777 -389.243565777 Force two-norm initial, final = 0.27129 7.30273e-12 Force max component initial, final = 0.213232 4.10735e-12 Final line search alpha, max atom move = 1 4.10735e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40553 | 0.40553 | 0.40553 | 0.0 | 84.46 Neigh | 0.011975 | 0.011975 | 0.011975 | 0.0 | 2.49 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.31 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04606 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1571630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571630 -389.26023 -389.26023 -24.412591 -125.6257 10.224967 42.162956 -389.26023 0 1571700 -389.26062 -389.26062 0.0019831311 0.0089053167 0.00600738 -0.0089633034 -389.26062 0 1571800 -389.26062 -389.26062 0.0019729337 -0.00050863182 0.016828843 -0.01040141 -389.26062 0 1571900 -389.26062 -389.26062 0.0002169937 -4.1396015e-05 0.00075818587 -6.5808768e-05 -389.26062 0 1572000 -389.26062 -389.26062 -8.0066953e-08 -1.0132937e-05 1.4141352e-05 -4.2486158e-06 -389.26062 0 1572100 -389.26062 -389.26062 -9.0873431e-12 5.6700847e-09 1.8332587e-09 -7.5306054e-09 -389.26062 0 1572114 -389.26062 -389.26062 -1.4001822e-09 2.5459927e-09 -5.6025503e-09 -1.1439891e-09 -389.26062 0 Loop time of 0.37563 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260233287 -389.260622282 -389.260622282 Force two-norm initial, final = 0.176044 2.04454e-11 Force max component initial, final = 0.151422 6.75211e-12 Final line search alpha, max atom move = 1 6.75211e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32077 | 0.32077 | 0.32077 | 0.0 | 85.39 Neigh | 0.0050712 | 0.0050712 | 0.0050712 | 0.0 | 1.35 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.14 Other | | 0.03688 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1572114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572114 -389.28263 -389.28263 -55.014027 -117.58271 1.6564435 -49.115816 -389.28263 0 1572200 -389.28315 -389.28315 0.14469268 -0.85523365 0.87793947 0.41137222 -389.28315 0 1572300 -389.28315 -389.28315 -0.021593795 -0.029599265 -0.018324444 -0.016857676 -389.28315 0 1572400 -389.28315 -389.28315 3.726691e-05 3.6901932e-05 8.3841135e-05 -8.9423387e-06 -389.28315 0 1572500 -389.28315 -389.28315 2.9548752e-07 -1.3530592e-05 1.6720024e-05 -2.3029699e-06 -389.28315 0 1572538 -389.28315 -389.28315 1.0451574e-09 -1.8310614e-08 -7.8721035e-09 2.9318189e-08 -389.28315 0 Loop time of 0.346707 on 1 procs for 424 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 = -389.282629206 -389.283148831 -389.283148831 Force two-norm initial, final = 0.172097 2.18377e-10 Force max component initial, final = 0.14172 5.10375e-11 Final line search alpha, max atom move = 1 5.10375e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29186 | 0.29186 | 0.29186 | 0.0 | 84.18 Neigh | 0.0086374 | 0.0086374 | 0.0086374 | 0.0 | 2.49 Comm | 0.011471 | 0.011471 | 0.011471 | 0.0 | 3.31 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.13 Other | | 0.03421 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1572538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572538 -389.30566 -389.30566 -68.935982 -108.13483 -3.781588 -94.891533 -389.30566 0 1572600 -389.30616 -389.30616 -0.51249395 -7.1740489 4.7460616 0.89050545 -389.30616 0 1572700 -389.30617 -389.30617 -0.35950349 -0.47179415 -0.21914603 -0.3875703 -389.30617 0 1572800 -389.30617 -389.30617 -0.016556564 -0.042354706 -0.026613625 0.01929864 -389.30617 0 1572900 -389.30617 -389.30617 -0.00019470993 0.0019217109 -0.0043245284 0.0018186877 -389.30617 0 1573000 -389.30617 -389.30617 -1.8582319e-06 -3.5442004e-06 -4.3522152e-06 2.3217199e-06 -389.30617 0 1573100 -389.30617 -389.30617 1.1900056e-07 1.2634618e-07 1.0671167e-07 1.2394383e-07 -389.30617 0 1573145 -389.30617 -389.30617 2.9358453e-08 2.4820605e-08 3.3744616e-08 2.9510137e-08 -389.30617 0 Loop time of 0.483155 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 = -389.305661523 -389.30616563 -389.30616563 Force two-norm initial, final = 0.186343 6.80755e-11 Force max component initial, final = 0.130317 4.06563e-11 Final line search alpha, max atom move = 1 4.06563e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40629 | 0.40629 | 0.40629 | 0.0 | 84.09 Neigh | 0.013035 | 0.013035 | 0.013035 | 0.0 | 2.70 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 3.31 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.13 Other | | 0.04712 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 1573145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573145 -389.32475 -389.32475 -53.276294 -51.98816 -18.967768 -88.872954 -389.32475 0 1573200 -389.32501 -389.32501 0.11972714 -0.36688957 0.48716604 0.23890496 -389.32501 0 1573300 -389.32502 -389.32502 0.58173505 0.58503999 -0.24662921 1.4067944 -389.32502 0 1573400 -389.32502 -389.32502 -0.81139974 -0.76117213 -0.70127499 -0.9717521 -389.32502 0 1573500 -389.32502 -389.32502 -0.26962579 -0.105513 -0.43411952 -0.26924484 -389.32502 0 1573600 -389.32502 -389.32502 -0.00024560909 0.0021343609 -0.0033510587 0.00047987062 -389.32502 0 1573700 -389.32502 -389.32502 4.7226502e-07 -2.1680424e-06 3.442302e-06 1.425355e-07 -389.32502 0 1573800 -389.32502 -389.32502 -3.2879873e-09 -2.0501494e-08 1.0157239e-08 4.8029257e-10 -389.32502 0 1573900 -389.32502 -389.32502 -1.7025766e-09 -1.4747534e-08 -5.6313296e-11 9.6961171e-09 -389.32502 0 1573916 -389.32502 -389.32502 -1.1810477e-08 -2.6331265e-08 -1.2508912e-08 3.4087467e-09 -389.32502 0 Loop time of 0.599707 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 = -389.324750543 -389.325018004 -389.325018004 Force two-norm initial, final = 0.134118 3.54866e-11 Force max component initial, final = 0.107087 3.17242e-11 Final line search alpha, max atom move = 1 3.17242e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50244 | 0.50244 | 0.50244 | 0.0 | 83.78 Neigh | 0.017348 | 0.017348 | 0.017348 | 0.0 | 2.89 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 3.22 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.12 Other | | 0.05969 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1573916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573916 -389.33597 -389.33597 -12.446649 38.770826 -28.274257 -47.836514 -389.33597 0 1574000 -389.33602 -389.33602 0.58431138 0.60689165 0.55330986 0.59273264 -389.33602 0 1574100 -389.33602 -389.33602 -0.00083667643 -0.00045713022 -0.0024907965 0.00043789746 -389.33602 0 1574200 -389.33602 -389.33602 9.8662884e-06 3.3884624e-05 1.8891741e-05 -2.31775e-05 -389.33602 0 1574300 -389.33602 -389.33602 -8.730823e-08 5.5425348e-08 1.2492046e-06 -1.5665546e-06 -389.33602 0 1574400 -389.33602 -389.33602 -5.5782595e-09 4.4685788e-08 5.3021078e-08 -1.1444165e-07 -389.33602 0 1574500 -389.33602 -389.33602 -4.4767078e-11 -1.1822779e-09 3.9615052e-09 -2.9135285e-09 -389.33602 0 1574504 -389.33602 -389.33602 2.2277012e-09 2.0163249e-09 1.4413547e-09 3.225424e-09 -389.33602 0 Loop time of 0.449462 on 1 procs for 588 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 = -389.335971351 -389.336015529 -389.336015529 Force two-norm initial, final = 0.0829465 5.01701e-12 Force max component initial, final = 0.0576331 3.88618e-12 Final line search alpha, max atom move = 1 3.88618e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3889 | 0.3889 | 0.3889 | 0.0 | 86.53 Neigh | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.40 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 3.03 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.13 Other | | 0.04449 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1574504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574504 -389.33588 -389.33588 23.725536 106.49807 -32.572605 -2.7488571 -389.33588 0 1574600 -389.33591 -389.33591 -0.25139237 -0.23240747 -0.20445902 -0.31731062 -389.33591 0 1574700 -389.33591 -389.33591 -0.082418108 -0.12660271 -0.10304759 -0.017604026 -389.33591 0 1574800 -389.33591 -389.33591 -0.010967623 -0.010193475 -0.0036321727 -0.01907722 -389.33591 0 1574900 -389.33591 -389.33591 -0.0022876785 -0.0023547035 -0.0016483557 -0.0028599762 -389.33591 0 1575000 -389.33591 -389.33591 -6.2888508e-08 1.9590742e-08 -1.577994e-07 -5.0456868e-08 -389.33591 0 1575100 -389.33591 -389.33591 2.5516291e-10 -1.2606424e-08 -8.2431076e-09 2.161502e-08 -389.33591 0 1575120 -389.33591 -389.33591 9.2229332e-10 1.8751485e-09 3.084359e-09 -2.1926275e-09 -389.33591 0 Loop time of 0.467221 on 1 procs for 616 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335875261 -389.33591241 -389.33591241 Force two-norm initial, final = 0.135526 1.24122e-11 Force max component initial, final = 0.128303 3.71631e-12 Final line search alpha, max atom move = 1 3.71631e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40538 | 0.40538 | 0.40538 | 0.0 | 86.77 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.16 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 3.02 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.13 Other | | 0.04627 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1575120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575120 -389.32163 -389.32163 56.982766 152.80907 -17.925457 36.064691 -389.32163 0 1575200 -389.32191 -389.32191 0.028498713 -0.2232788 0.17034595 0.13842899 -389.32191 0 1575300 -389.32191 -389.32191 -0.008711919 -0.01974087 -0.0023625498 -0.0040323375 -389.32191 0 1575400 -389.32191 -389.32191 -0.0085311028 -0.0066177287 -0.0099580373 -0.0090175423 -389.32191 0 1575500 -389.32191 -389.32191 -1.8606547e-05 0.0011368252 -0.00089943727 -0.00029320755 -389.32191 0 1575600 -389.32191 -389.32191 3.3570282e-09 2.1182331e-08 7.3954083e-09 -1.8506654e-08 -389.32191 0 1575700 -389.32191 -389.32191 7.1875986e-09 8.7111442e-09 7.1548286e-09 5.696823e-09 -389.32191 0 1575774 -389.32191 -389.32191 -1.3040809e-09 -2.4848824e-09 3.7398756e-09 -5.1672359e-09 -389.32191 0 Loop time of 0.497377 on 1 procs for 654 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 = -389.321632298 -389.321906487 -389.321906487 Force two-norm initial, final = 0.197961 9.89451e-12 Force max component initial, final = 0.184103 6.2259e-12 Final line search alpha, max atom move = 1 6.2259e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4253 | 0.4253 | 0.4253 | 0.0 | 85.51 Neigh | 0.0072129 | 0.0072129 | 0.0072129 | 0.0 | 1.45 Comm | 0.015476 | 0.015476 | 0.015476 | 0.0 | 3.11 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.12 Other | | 0.04868 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1575774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575774 -389.29094 -389.29094 80.056101 160.69351 7.0075464 72.467244 -389.29094 0 1575800 -389.29168 -389.29168 2.3883298 2.4040023 2.7502489 2.0107382 -389.29168 0 1575900 -389.2917 -389.2917 -0.19046827 -0.065335114 -0.24651606 -0.25955363 -389.2917 0 1576000 -389.2917 -389.2917 0.0052999885 0.0028993139 0.005297335 0.0077033167 -389.2917 0 1576100 -389.2917 -389.2917 7.7069963e-05 -0.00035649299 0.0014153431 -0.00082764018 -389.2917 0 1576200 -389.2917 -389.2917 -9.3999353e-08 1.5647572e-06 -8.6593532e-07 -9.8081989e-07 -389.2917 0 1576300 -389.2917 -389.2917 2.7639344e-08 2.7113138e-08 1.4628064e-08 4.117683e-08 -389.2917 0 1576378 -389.2917 -389.2917 1.0600262e-08 1.1221775e-08 1.2705595e-08 7.8734166e-09 -389.2917 0 Loop time of 0.457032 on 1 procs for 604 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 = -389.29094453 -389.291697585 -389.291697585 Force two-norm initial, final = 0.232952 3.27318e-11 Force max component initial, final = 0.193624 1.53121e-11 Final line search alpha, max atom move = 1 1.53121e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39249 | 0.39249 | 0.39249 | 0.0 | 85.88 Neigh | 0.0048344 | 0.0048344 | 0.0048344 | 0.0 | 1.06 Comm | 0.014185 | 0.014185 | 0.014185 | 0.0 | 3.10 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.04487 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1576378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576378 -389.24211 -389.24211 90.059874 128.59537 24.015647 117.56861 -389.24211 0 1576400 -389.24359 -389.24359 -12.060268 -7.7043001 -5.5864272 -22.890077 -389.24359 0 1576500 -389.24363 -389.24363 2.2763664 1.7280075 2.3068805 2.7942111 -389.24363 0 1576600 -389.24363 -389.24363 -0.42856906 -0.89191001 -0.63501076 0.24121358 -389.24363 0 1576700 -389.24363 -389.24363 -0.63668115 -1.1767508 -0.66765011 -0.065642495 -389.24363 0 1576800 -389.24363 -389.24363 0.15576821 0.17052766 0.13907775 0.15769922 -389.24363 0 1576900 -389.24363 -389.24363 -0.00058858442 0.0028578061 -0.0061340966 0.0015105373 -389.24363 0 1577000 -389.24363 -389.24363 -0.00075011116 0.00016588971 -0.00097376676 -0.0014424564 -389.24363 0 1577100 -389.24363 -389.24363 9.4995014e-06 1.7810744e-05 2.8690082e-05 -1.8002322e-05 -389.24363 0 1577200 -389.24363 -389.24363 2.6564902e-07 2.8279738e-07 2.0595293e-07 3.0819675e-07 -389.24363 0 1577300 -389.24363 -389.24363 3.0518494e-09 3.562053e-09 3.4331311e-09 2.160364e-09 -389.24363 0 1577307 -389.24363 -389.24363 -7.5541517e-09 -4.0563861e-09 -8.700431e-11 -1.8519065e-08 -389.24363 0 Loop time of 0.726158 on 1 procs for 929 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 = -389.242112049 -389.243627978 -389.243627978 Force two-norm initial, final = 0.255122 2.4944e-11 Force max component initial, final = 0.154971 2.23189e-11 Final line search alpha, max atom move = 1 2.23189e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60354 | 0.60354 | 0.60354 | 0.0 | 83.11 Neigh | 0.029425 | 0.029425 | 0.029425 | 0.0 | 4.05 Comm | 0.023422 | 0.023422 | 0.023422 | 0.0 | 3.23 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.12 Other | | 0.06871 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1577307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577307 -389.17518 -389.17518 77.32428 56.481474 27.882854 147.60851 -389.17518 0 1577400 -389.1774 -389.1774 -1.0574526 -0.37047448 -2.5744244 -0.22745906 -389.1774 0 1577500 -389.1774 -389.1774 -0.27510885 -1.2383135 0.61376524 -0.20077831 -389.1774 0 1577600 -389.1774 -389.1774 1.7263218 1.4126814 1.3642722 2.4020116 -389.1774 0 1577700 -389.17741 -389.17741 0.039547233 0.31127791 -0.021050217 -0.171586 -389.17741 0 1577800 -389.17741 -389.17741 0.0025234898 0.0022932796 0.0031049668 0.002172223 -389.17741 0 1577900 -389.17741 -389.17741 2.1496744e-06 -2.9786682e-05 1.9276985e-05 1.695872e-05 -389.17741 0 1578000 -389.17741 -389.17741 4.4382367e-09 7.4556974e-08 -1.2409921e-08 -4.8832343e-08 -389.17741 0 1578100 -389.17741 -389.17741 6.8676887e-08 4.0916789e-08 9.7306902e-08 6.7806969e-08 -389.17741 0 1578129 -389.17741 -389.17741 -7.3938063e-09 4.3787899e-09 -2.1523589e-08 -5.03662e-09 -389.17741 0 Loop time of 0.608787 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175184432 -389.177405276 -389.177405276 Force two-norm initial, final = 0.262458 3.82384e-11 Force max component initial, final = 0.177912 2.59434e-11 Final line search alpha, max atom move = 1 2.59434e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5185 | 0.5185 | 0.5185 | 0.0 | 85.17 Neigh | 0.012721 | 0.012721 | 0.012721 | 0.0 | 2.09 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 3.09 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.13 Other | | 0.0578 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1578129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578129 -389.09197 -389.09197 52.796535 -43.134333 14.745977 186.77796 -389.09197 0 1578200 -389.0948 -389.0948 0.071983233 -0.097137389 -0.62748722 0.9405743 -389.0948 0 1578300 -389.0948 -389.0948 0.18677778 0.59770205 -0.49242494 0.45505624 -389.0948 0 1578400 -389.0948 -389.0948 0.0037843766 0.027113059 -0.040142613 0.024382684 -389.0948 0 1578500 -389.0948 -389.0948 -0.0010592211 -0.0027813548 -0.0025332789 0.0021369705 -389.0948 0 1578600 -389.0948 -389.0948 -5.3480042e-05 -5.1905817e-05 -5.357276e-05 -5.496155e-05 -389.0948 0 1578700 -389.0948 -389.0948 -2.5680269e-09 -2.7273321e-09 -1.1474001e-08 6.4972521e-09 -389.0948 0 1578710 -389.0948 -389.0948 1.2784547e-10 -5.9225054e-09 -3.4485206e-08 4.0791248e-08 -389.0948 0 Loop time of 0.455758 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091974175 -389.094799816 -389.094799816 Force two-norm initial, final = 0.306376 6.7771e-11 Force max component initial, final = 0.225153 4.91695e-11 Final line search alpha, max atom move = 1 4.91695e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37986 | 0.37986 | 0.37986 | 0.0 | 83.35 Neigh | 0.0173 | 0.0173 | 0.0173 | 0.0 | 3.80 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 3.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.04347 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 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 : 1578710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578710 -388.99795 -388.99795 70.767139 -70.635151 -2.2543175 285.19088 -388.99795 0 1578800 -389.00173 -389.00173 1.2375834 5.3074941 2.5216985 -4.1164422 -389.00173 0 1578900 -389.00173 -389.00173 -0.27979966 0.25493062 0.32472816 -1.4190578 -389.00173 0 1579000 -389.00173 -389.00173 -0.39673186 -0.56307434 -0.11507908 -0.51204215 -389.00173 0 1579100 -389.00173 -389.00173 -0.023962717 0.091648766 -0.17476287 0.011225949 -389.00173 0 1579200 -389.00173 -389.00173 -7.1955025e-05 0.001539798 -0.0018143294 5.8666358e-05 -389.00173 0 1579300 -389.00173 -389.00173 -2.0154019e-06 -1.5534083e-06 -1.7972029e-06 -2.6955946e-06 -389.00173 0 1579400 -389.00173 -389.00173 2.047151e-09 1.4082841e-07 -1.3329317e-08 -1.2135764e-07 -389.00173 0 1579500 -389.00173 -389.00173 2.5986408e-09 1.0156009e-08 -5.9603898e-09 3.6003034e-09 -389.00173 0 1579521 -389.00173 -389.00173 1.6691601e-09 3.4868339e-09 1.2022449e-11 1.5086238e-09 -389.00173 0 Loop time of 0.638082 on 1 procs for 811 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 = -388.997946557 -389.001733482 -389.001733482 Force two-norm initial, final = 0.418724 4.86798e-12 Force max component initial, final = 0.343827 4.20551e-12 Final line search alpha, max atom move = 1 4.20551e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53187 | 0.53187 | 0.53187 | 0.0 | 83.35 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 3.54 Comm | 0.02049 | 0.02049 | 0.02049 | 0.0 | 3.21 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.12 Other | | 0.06217 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1579521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579521 -388.90182 -388.90182 93.984022 -66.608521 -25.069155 373.62974 -388.90182 0 1579600 -388.90609 -388.90609 7.0766169 13.016586 4.8827751 3.3304899 -388.90609 0 1579700 -388.90614 -388.90614 0.72950779 0.61322108 0.92649429 0.64880799 -388.90614 0 1579800 -388.90614 -388.90614 0.14971399 0.34490165 0.054777389 0.049462927 -388.90614 0 1579900 -388.90614 -388.90614 -0.86208428 -0.9423485 -0.67214938 -0.97175495 -388.90614 0 1580000 -388.90614 -388.90614 -0.0065402934 0.013586058 0.0093567855 -0.042563724 -388.90614 0 1580100 -388.90614 -388.90614 -0.00043658423 -0.00025362813 -0.00082655115 -0.00022957342 -388.90614 0 1580200 -388.90614 -388.90614 -1.3197611e-07 -2.5943719e-06 1.3863031e-06 8.1214053e-07 -388.90614 0 1580300 -388.90614 -388.90614 1.0770663e-07 -1.4108299e-07 -5.2817036e-08 5.1701992e-07 -388.90614 0 1580400 -388.90614 -388.90614 -3.7090919e-09 -4.020328e-09 -2.1799451e-08 1.4692503e-08 -388.90614 0 1580445 -388.90614 -388.90614 2.6549052e-09 2.5196413e-09 -2.8174065e-10 5.7268151e-09 -388.90614 0 Loop time of 0.729445 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901815994 -388.906140316 -388.906140316 Force two-norm initial, final = 0.511362 8.12723e-12 Force max component initial, final = 0.450536 6.90445e-12 Final line search alpha, max atom move = 1 6.90445e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61435 | 0.61435 | 0.61435 | 0.0 | 84.22 Neigh | 0.019968 | 0.019968 | 0.019968 | 0.0 | 2.74 Comm | 0.022886 | 0.022886 | 0.022886 | 0.0 | 3.14 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.13 Other | | 0.07112 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1580445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580445 -388.81033 -388.81033 125.65886 -39.588149 -31.717794 448.28254 -388.81033 0 1580500 -388.8152 -388.8152 -9.1574887 -8.9094357 0.93701489 -19.500045 -388.8152 0 1580600 -388.81531 -388.81531 -0.29188016 3.0024073 -0.6149045 -3.2631432 -388.81531 0 1580700 -388.81531 -388.81531 -0.642803 -1.6533577 -0.29372735 0.018676036 -388.81531 0 1580800 -388.81531 -388.81531 -0.02154937 -0.045284812 -0.0048054857 -0.014557813 -388.81531 0 1580900 -388.81531 -388.81531 -3.0824126e-05 5.9713782e-05 0.0002569667 -0.00040915286 -388.81531 0 1581000 -388.81531 -388.81531 -2.4727038e-07 -3.2679071e-08 7.7585478e-08 -7.8671753e-07 -388.81531 0 1581100 -388.81531 -388.81531 -3.6575288e-08 -6.0970231e-09 -7.3667925e-08 -2.9960915e-08 -388.81531 0 1581178 -388.81531 -388.81531 -8.4211199e-10 -4.8728933e-09 -6.1259035e-10 2.9591477e-09 -388.81531 0 Loop time of 0.57808 on 1 procs for 733 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 = -388.810325475 -388.815311585 -388.815311585 Force two-norm initial, final = 0.5882 9.80133e-12 Force max component initial, final = 0.540705 5.88098e-12 Final line search alpha, max atom move = 1 5.88098e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46663 | 0.46663 | 0.46663 | 0.0 | 80.72 Neigh | 0.038041 | 0.038041 | 0.038041 | 0.0 | 6.58 Comm | 0.019042 | 0.019042 | 0.019042 | 0.0 | 3.29 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.11 Other | | 0.05358 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 90 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 : 1581178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581178 -388.73105 -388.73105 180.8257 50.119979 -4.5769777 496.93409 -388.73105 0 1581200 -388.73614 -388.73614 9.7608418 16.766914 10.125732 2.3898795 -388.73614 0 1581300 -388.73708 -388.73708 -8.7102689 -7.3959106 -8.8775343 -9.8573617 -388.73708 0 1581400 -388.73709 -388.73709 -0.40924038 0.68939162 -1.6057658 -0.311347 -388.73709 0 1581500 -388.73709 -388.73709 -0.66878433 -0.34496369 -0.20899741 -1.4523919 -388.73709 0 1581600 -388.73709 -388.73709 0.0029641723 0.045817665 -0.058512898 0.02158775 -388.73709 0 1581700 -388.73709 -388.73709 -0.0071531483 -0.0072625755 -0.0069716932 -0.0072251761 -388.73709 0 1581800 -388.73709 -388.73709 -0.0020684501 -0.001983638 -0.0023036671 -0.0019180451 -388.73709 0 1581900 -388.73709 -388.73709 0.00057449854 0.00058918581 0.00045611191 0.00067819791 -388.73709 0 1582000 -388.73709 -388.73709 -9.4632953e-08 2.0116449e-07 -5.0540314e-07 2.0339783e-08 -388.73709 0 1582062 -388.73709 -388.73709 -1.0505639e-08 8.222736e-09 8.9775319e-10 -4.0637406e-08 -388.73709 0 Loop time of 0.696117 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.731054361 -388.737091502 -388.737091502 Force two-norm initial, final = 0.641595 5.78745e-11 Force max component initial, final = 0.599633 4.90307e-11 Final line search alpha, max atom move = 1 4.90307e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56579 | 0.56579 | 0.56579 | 0.0 | 81.28 Neigh | 0.04296 | 0.04296 | 0.04296 | 0.0 | 6.17 Comm | 0.022599 | 0.022599 | 0.022599 | 0.0 | 3.25 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.11 Other | | 0.06382 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1582062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582062 -388.67187 -388.67187 241.04127 187.78149 35.492855 499.84947 -388.67187 0 1582100 -388.67799 -388.67799 11.066821 13.196945 13.345152 6.6583664 -388.67799 0 1582200 -388.67876 -388.67876 0.14064548 -0.28142197 -1.1438982 1.8472566 -388.67876 0 1582300 -388.67877 -388.67877 -0.24181463 -0.67116607 -0.69802558 0.64374778 -388.67877 0 1582400 -388.67877 -388.67877 -0.89195876 -0.43355974 -0.81119571 -1.4311208 -388.67877 0 1582500 -388.67877 -388.67877 -0.4473401 -0.36470894 -0.45530401 -0.52200734 -388.67877 0 1582600 -388.67877 -388.67877 -0.0018585011 -0.0067976499 0.0025832019 -0.0013610554 -388.67877 0 1582700 -388.67877 -388.67877 -2.8043958e-06 -4.5352913e-06 3.8293566e-06 -7.7072526e-06 -388.67877 0 1582800 -388.67877 -388.67877 -2.5602518e-08 -1.1835929e-08 -5.0227897e-08 -1.4743729e-08 -388.67877 0 1582900 -388.67877 -388.67877 -3.7088795e-08 -3.4307161e-08 -4.5237664e-08 -3.1721558e-08 -388.67877 0 1582952 -388.67877 -388.67877 -9.8156657e-09 -7.8015311e-09 -1.1185251e-08 -1.0460215e-08 -388.67877 0 Loop time of 0.715089 on 1 procs for 890 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671868626 -388.678766554 -388.678766554 Force two-norm initial, final = 0.678076 2.43645e-11 Force max component initial, final = 0.603537 1.35188e-11 Final line search alpha, max atom move = 1 1.35188e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58384 | 0.58384 | 0.58384 | 0.0 | 81.65 Neigh | 0.03889 | 0.03889 | 0.03889 | 0.0 | 5.44 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 3.26 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.12 Other | | 0.06806 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 90 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582952 -388.6352 -388.6352 239.08362 251.77352 32.296107 433.18125 -388.6352 0 1583000 -388.64154 -388.64154 50.855881 11.272867 52.030844 89.263932 -388.64154 0 1583100 -388.64206 -388.64206 -2.4861722 -0.19846115 -8.3335457 1.0734903 -388.64206 0 1583200 -388.64206 -388.64206 -0.12851958 -0.13877555 -0.020842752 -0.22594044 -388.64206 0 1583300 -388.64206 -388.64206 -0.13568575 -0.060167904 -0.31928802 -0.027601332 -388.64206 0 1583400 -388.64206 -388.64206 0.0090543943 -0.090187914 0.11533715 0.0020139468 -388.64206 0 1583500 -388.64206 -388.64206 0.00019859087 0.00080423562 0.00010654381 -0.00031500683 -388.64206 0 1583600 -388.64206 -388.64206 2.0383458e-05 4.3874684e-06 4.8038978e-05 8.7239273e-06 -388.64206 0 1583692 -388.64206 -388.64206 1.9361545e-07 -1.7117986e-07 -3.3922711e-08 7.8594893e-07 -388.64206 0 Loop time of 0.582281 on 1 procs for 740 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 = -388.635203439 -388.642064836 -388.642064836 Force two-norm initial, final = 0.630177 1.89602e-09 Force max component initial, final = 0.523516 9.49817e-10 Final line search alpha, max atom move = 1 9.49817e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47113 | 0.47113 | 0.47113 | 0.0 | 80.91 Neigh | 0.038037 | 0.038037 | 0.038037 | 0.0 | 6.53 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 3.27 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.12 Other | | 0.05323 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583692 -388.61915 -388.61915 214.6905 300.13989 12.960498 330.97112 -388.61915 0 1583700 -388.62113 -388.62113 -240.90622 -236.81943 -288.87154 -197.02768 -388.62113 0 1583800 -388.62382 -388.62382 -9.4280224 4.055546 -22.476987 -9.8626259 -388.62382 0 1583900 -388.62386 -388.62386 -3.4581241 -2.8303069 -2.2671503 -5.276915 -388.62386 0 1584000 -388.62387 -388.62387 0.0096825214 0.051471695 0.054732138 -0.077156269 -388.62387 0 1584100 -388.62387 -388.62387 -0.0026291339 0.055205577 -0.0080412369 -0.055051742 -388.62387 0 1584200 -388.62387 -388.62387 -5.7414466e-05 -8.3577889e-05 -0.00010484832 1.618281e-05 -388.62387 0 1584300 -388.62387 -388.62387 5.4167246e-06 -3.2183266e-05 5.0240787e-07 4.7931032e-05 -388.62387 0 1584400 -388.62387 -388.62387 4.4699418e-08 -9.5798846e-08 5.5073927e-08 1.7482317e-07 -388.62387 0 1584500 -388.62387 -388.62387 -5.6078505e-08 -8.4248525e-08 -9.6132977e-08 1.2145985e-08 -388.62387 0 1584600 -388.62387 -388.62387 -8.6194353e-09 -1.0828882e-08 -6.8735659e-09 -8.1558578e-09 -388.62387 0 1584603 -388.62387 -388.62387 -2.141563e-10 7.2307627e-10 -1.0380968e-09 -3.2744837e-10 -388.62387 0 Loop time of 0.740554 on 1 procs for 911 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 = -388.61914794 -388.623867599 -388.623867599 Force two-norm initial, final = 0.556818 2.05906e-12 Force max component initial, final = 0.400432 1.25737e-12 Final line search alpha, max atom move = 1 1.25737e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59013 | 0.59013 | 0.59013 | 0.0 | 79.69 Neigh | 0.056479 | 0.056479 | 0.056479 | 0.0 | 7.63 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 3.34 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.13 Other | | 0.06809 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 Neighbor list builds = 152 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 : 1584603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584603 -388.6138 -388.6138 151.41647 275.15456 -8.111095 187.20596 -388.6138 0 1584700 -388.61547 -388.61547 20.669764 26.964389 24.950302 10.094602 -388.61547 0 1584800 -388.61548 -388.61548 1.1092512 0.79156283 1.5295105 1.0066801 -388.61548 0 1584900 -388.61548 -388.61548 -0.010093359 0.11696723 -0.11044609 -0.03680121 -388.61548 0 1585000 -388.61548 -388.61548 0.63878695 0.75621766 0.73314928 0.42699391 -388.61548 0 1585100 -388.61548 -388.61548 -0.00018924605 -0.00011469554 -0.0044265436 0.003973501 -388.61548 0 1585200 -388.61548 -388.61548 -0.0004883239 -0.00044096701 -0.00063534536 -0.00038865931 -388.61548 0 1585300 -388.61548 -388.61548 1.6459021e-06 -1.0185553e-05 4.5705417e-05 -3.0582158e-05 -388.61548 0 1585400 -388.61548 -388.61548 -1.1307552e-08 -1.5684464e-08 -8.2653709e-09 -9.9728216e-09 -388.61548 0 1585500 -388.61548 -388.61548 -5.3296036e-10 -7.1639824e-09 8.6235154e-09 -3.0584141e-09 -388.61548 0 1585600 -388.61548 -388.61548 -3.5174714e-09 -4.0982851e-09 6.3358702e-11 -6.5174877e-09 -388.61548 0 1585656 -388.61548 -388.61548 -1.5715061e-09 -2.8571026e-09 -1.9663654e-09 1.0894974e-10 -388.61548 0 Loop time of 0.815733 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613798847 -388.615484989 -388.615484989 Force two-norm initial, final = 0.411168 4.39487e-12 Force max component initial, final = 0.3332 3.4608e-12 Final line search alpha, max atom move = 1 3.4608e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67641 | 0.67641 | 0.67641 | 0.0 | 82.92 Neigh | 0.034948 | 0.034948 | 0.034948 | 0.0 | 4.28 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 3.20 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.12 Other | | 0.0771 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15383 Ave neighs/atom = 132.612 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 : 1585656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585656 -388.61212 -388.61212 86.606739 180.81317 -11.107816 90.114858 -388.61212 0 1585700 -388.61253 -388.61253 -2.5626657 -3.2274706 -4.0942297 -0.36629698 -388.61253 0 1585800 -388.61258 -388.61258 -0.81229112 0.39810247 -1.2654057 -1.5695702 -388.61258 0 1585900 -388.61258 -388.61258 -1.4988927 -2.5652941 -0.88717097 -1.0442131 -388.61258 0 1586000 -388.61258 -388.61258 -0.68789413 -1.6902887 -0.083496605 -0.28989705 -388.61258 0 1586100 -388.61258 -388.61258 0.011616806 0.014481643 0.010411195 0.009957581 -388.61258 0 1586200 -388.61258 -388.61258 0.0038288812 0.0020859847 0.010044987 -0.00064432789 -388.61258 0 1586300 -388.61258 -388.61258 1.1252112e-05 0.00014731092 -0.00019559369 8.2039112e-05 -388.61258 0 1586400 -388.61258 -388.61258 6.3786424e-06 1.438326e-05 -3.3427935e-06 8.0954608e-06 -388.61258 0 1586500 -388.61258 -388.61258 -2.9606857e-09 1.762572e-08 5.1899791e-09 -3.1697757e-08 -388.61258 0 1586551 -388.61258 -388.61258 3.491224e-08 5.4706989e-08 2.1136754e-08 2.8892976e-08 -388.61258 0 Loop time of 0.691251 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612118299 -388.612584271 -388.612584271 Force two-norm initial, final = 0.24883 8.08878e-11 Force max component initial, final = 0.219079 6.62923e-11 Final line search alpha, max atom move = 1 6.62923e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57883 | 0.57883 | 0.57883 | 0.0 | 83.74 Neigh | 0.020932 | 0.020932 | 0.020932 | 0.0 | 3.03 Comm | 0.022291 | 0.022291 | 0.022291 | 0.0 | 3.22 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.13 Other | | 0.0681 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 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 : 1586551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586551 -388.61291 -388.61291 -16.096883 1.1257164 -14.891903 -34.524461 -388.61291 0 1586600 -388.61292 -388.61292 -2.9611804 -2.0189827 -4.4708602 -2.3936983 -388.61292 0 1586700 -388.61293 -388.61293 0.28774485 0.47201891 1.1364581 -0.74524242 -388.61293 0 1586800 -388.61293 -388.61293 0.014206359 -0.73523577 -0.082537857 0.86039271 -388.61293 0 1586900 -388.61293 -388.61293 -0.16964835 0.30196041 -0.47072616 -0.34017929 -388.61293 0 1586967 -388.61293 -388.61293 0.0054580673 -0.050506266 -0.0060828728 0.072963341 -388.61293 0 Loop time of 0.301897 on 1 procs for 416 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 = -388.612910926 -388.612928071 -388.612928071 Force two-norm initial, final = 0.0457782 0.000108121 Force max component initial, final = 0.0418439 8.84338e-05 Final line search alpha, max atom move = 1 8.84338e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25801 | 0.25801 | 0.25801 | 0.0 | 85.46 Neigh | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 1.15 Comm | 0.010277 | 0.010277 | 0.010277 | 0.0 | 3.40 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.11 Other | | 0.02973 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1586967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586967 -388.61628 -388.61628 -113.29088 -173.61035 -17.904767 -148.35752 -388.61628 0 1587000 -388.61687 -388.61687 33.080327 32.964917 31.032549 35.243516 -388.61687 0 1587100 -388.61709 -388.61709 1.5261855 1.5325901 -1.2067335 4.2527 -388.61709 0 1587200 -388.6171 -388.6171 -0.34887191 -0.31450794 -0.81472878 0.082621005 -388.6171 0 1587300 -388.6171 -388.6171 -0.11381009 -0.11018598 -0.09273879 -0.1385055 -388.6171 0 1587400 -388.6171 -388.6171 -0.016036944 -0.043095053 0.1257512 -0.13076698 -388.6171 0 1587500 -388.6171 -388.6171 0.00029346926 0.00038829635 0.00040286026 8.9251172e-05 -388.6171 0 1587600 -388.6171 -388.6171 0.00012890533 0.00015272034 0.00012769684 0.00010629881 -388.6171 0 1587700 -388.6171 -388.6171 4.4196063e-08 2.029312e-07 1.1460995e-07 -1.8495296e-07 -388.6171 0 1587800 -388.6171 -388.6171 -2.865955e-07 -3.647338e-07 -2.6640784e-07 -2.2864486e-07 -388.6171 0 1587900 -388.6171 -388.6171 -1.8350392e-07 -1.8489937e-07 -2.3492635e-07 -1.3068602e-07 -388.6171 0 1587935 -388.6171 -388.6171 -1.1533983e-08 -1.2498395e-08 -1.4465533e-08 -7.6380203e-09 -388.6171 0 Loop time of 0.743904 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616275285 -388.617097226 -388.617097226 Force two-norm initial, final = 0.281318 2.58495e-11 Force max component initial, final = 0.210404 1.75215e-11 Final line search alpha, max atom move = 1 1.75215e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61347 | 0.61347 | 0.61347 | 0.0 | 82.47 Neigh | 0.033424 | 0.033424 | 0.033424 | 0.0 | 4.49 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 3.46 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.12 Other | | 0.0702 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 1587935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587935 -388.62565 -388.62565 -160.17153 -252.86972 -22.292464 -205.3524 -388.62565 0 1588000 -388.62741 -388.62741 0.70113859 -0.65958975 1.8778602 0.88514533 -388.62741 0 1588100 -388.62757 -388.62757 -2.897452 -5.5001557 -0.39344475 -2.7987556 -388.62757 0 1588200 -388.62757 -388.62757 -2.2182595 0.10471835 -2.6330512 -4.1264456 -388.62757 0 1588300 -388.62757 -388.62757 -0.0010202249 0.041654437 0.061462703 -0.10617781 -388.62757 0 1588400 -388.62758 -388.62758 -0.0088372104 -0.0094214222 -0.0087870494 -0.0083031597 -388.62758 0 1588500 -388.62758 -388.62758 -0.0025286226 -0.0023806733 -0.0031086297 -0.0020965649 -388.62758 0 1588600 -388.62758 -388.62758 -6.5694801e-06 -8.873766e-06 -5.4187734e-06 -5.4159009e-06 -388.62758 0 1588700 -388.62758 -388.62758 9.7637517e-07 2.6121239e-06 1.8754518e-06 -1.5584501e-06 -388.62758 0 1588800 -388.62758 -388.62758 -4.8945319e-08 -3.240994e-08 -5.7832399e-08 -5.659362e-08 -388.62758 0 1588804 -388.62758 -388.62758 -9.1170687e-09 -2.84074e-08 -2.5657419e-08 2.6713613e-08 -388.62758 0 Loop time of 0.723298 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62564874 -388.627575108 -388.627575108 Force two-norm initial, final = 0.403293 5.80691e-11 Force max component initial, final = 0.306327 3.43979e-11 Final line search alpha, max atom move = 1 3.43979e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58711 | 0.58711 | 0.58711 | 0.0 | 81.17 Neigh | 0.040727 | 0.040727 | 0.040727 | 0.0 | 5.63 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 3.42 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.12 Other | | 0.06968 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1588804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588804 -388.64345 -388.64345 -169.19119 -235.6608 -32.686459 -239.22632 -388.64345 0 1588900 -388.64689 -388.64689 2.0249879 -0.36871667 -30.714646 37.158326 -388.64689 0 1589000 -388.64699 -388.64699 -5.0399792 -10.563559 -1.4172601 -3.1391187 -388.64699 0 1589100 -388.647 -388.647 0.95252565 0.32235602 0.84572806 1.6894929 -388.647 0 1589200 -388.647 -388.647 -1.1270307 -0.60239676 -0.13468888 -2.6440063 -388.647 0 1589300 -388.647 -388.647 -0.012025548 0.015468235 -0.099821663 0.048276784 -388.647 0 1589400 -388.647 -388.647 -2.9505701e-05 -4.2152151e-05 -3.437491e-05 -1.1990043e-05 -388.647 0 1589500 -388.647 -388.647 -1.4648085e-05 -4.1904308e-05 -8.8575029e-06 6.8175555e-06 -388.647 0 1589600 -388.647 -388.647 8.5809391e-10 3.4648663e-08 3.9175043e-08 -7.1249425e-08 -388.647 0 1589700 -388.647 -388.647 -1.2110134e-09 -4.0834745e-09 9.2703537e-10 -4.7660101e-10 -388.647 0 1589746 -388.647 -388.647 -2.5910658e-09 -4.1985493e-09 1.1645909e-09 -4.739239e-09 -388.647 0 Loop time of 0.754756 on 1 procs for 942 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 = -388.643452256 -388.647003169 -388.647003169 Force two-norm initial, final = 0.423706 1.10272e-11 Force max component initial, final = 0.28962 5.73723e-12 Final line search alpha, max atom move = 1 5.73723e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60171 | 0.60171 | 0.60171 | 0.0 | 79.72 Neigh | 0.055796 | 0.055796 | 0.055796 | 0.0 | 7.39 Comm | 0.026611 | 0.026611 | 0.026611 | 0.0 | 3.53 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.11 Other | | 0.06962 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1589746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589746 -388.6757 -388.6757 -186.07034 -193.74821 -52.105007 -312.35778 -388.6757 0 1589800 -388.68082 -388.68082 -0.46710343 -13.819784 16.575633 -4.1571596 -388.68082 0 1589900 -388.68131 -388.68131 -1.0280999 -0.90801062 0.24127743 -2.4175665 -388.68131 0 1590000 -388.68132 -388.68132 -0.23429565 0.52278629 -0.15483448 -1.0708388 -388.68132 0 1590100 -388.68132 -388.68132 -0.015226044 -0.035516654 -0.004003918 -0.0061575601 -388.68132 0 1590200 -388.68132 -388.68132 -0.147105 -0.16210351 -0.11201983 -0.16719166 -388.68132 0 1590300 -388.68132 -388.68132 -0.0015970599 -0.0043154612 -0.00057503518 9.9316639e-05 -388.68132 0 1590400 -388.68132 -388.68132 -0.0072366238 -0.0076200089 -0.0059810189 -0.0081088436 -388.68132 0 1590500 -388.68132 -388.68132 -0.00020853023 -0.00021393015 -0.00021717564 -0.00019448491 -388.68132 0 1590600 -388.68132 -388.68132 -6.9469858e-07 -6.3329505e-07 -7.1124174e-07 -7.3955896e-07 -388.68132 0 1590700 -388.68132 -388.68132 -7.6135801e-08 -9.810851e-08 -3.5420157e-08 -9.4878736e-08 -388.68132 0 1590800 -388.68132 -388.68132 -1.3552887e-10 -4.4552569e-10 -4.6649305e-10 5.0543212e-10 -388.68132 0 1590804 -388.68132 -388.68132 -1.6148419e-09 -1.7843348e-09 -1.467146e-09 -1.5930449e-09 -388.68132 0 Loop time of 0.820158 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675701052 -388.681318277 -388.681318277 Force two-norm initial, final = 0.471597 4.04859e-12 Force max component initial, final = 0.377856 2.15655e-12 Final line search alpha, max atom move = 1 2.15655e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67193 | 0.67193 | 0.67193 | 0.0 | 81.93 Neigh | 0.041664 | 0.041664 | 0.041664 | 0.0 | 5.08 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 3.41 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.12 Other | | 0.0774 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1590804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590804 -388.72878 -388.72878 -244.0346 -184.80298 -66.814844 -480.48596 -388.72878 0 1590900 -388.73667 -388.73667 -20.39434 -24.972103 -24.309424 -11.901493 -388.73667 0 1591000 -388.73695 -388.73695 1.2183846 1.574254 0.55387911 1.5270206 -388.73695 0 1591100 -388.73695 -388.73695 -0.63799779 -1.0771509 -1.3724494 0.53560692 -388.73695 0 1591200 -388.73695 -388.73695 -2.4431513 -2.9860319 -2.2914926 -2.0519294 -388.73695 0 1591300 -388.73695 -388.73695 0.48923263 0.49661728 0.39736564 0.57371498 -388.73695 0 1591381 -388.73695 -388.73695 -0.017256404 -0.02290283 -0.015010779 -0.013855603 -388.73695 0 Loop time of 0.51777 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 = -388.728782977 -388.736950849 -388.736950849 Force two-norm initial, final = 0.652308 3.95391e-05 Force max component initial, final = 0.580688 2.76506e-05 Final line search alpha, max atom move = 1 2.76506e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36294 | 0.36294 | 0.36294 | 0.0 | 70.10 Neigh | 0.091594 | 0.091594 | 0.091594 | 0.0 | 17.69 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.86 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.10 Other | | 0.04262 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 220 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591381 -388.80866 -388.80866 -267.49507 -106.61624 -51.580273 -644.28869 -388.80866 0 1591400 -388.81441 -388.81441 -344.92242 -299.35355 -355.78104 -379.63269 -388.81441 0 1591500 -388.81746 -388.81746 0.32217667 10.605359 8.7290029 -18.367832 -388.81746 0 1591600 -388.81767 -388.81767 0.24946005 0.10622836 0.21722037 0.42493142 -388.81767 0 1591700 -388.81768 -388.81768 -0.2319119 -0.2365835 -0.26767512 -0.19147708 -388.81768 0 1591800 -388.81768 -388.81768 0.070559751 0.079764292 0.057370194 0.074544767 -388.81768 0 1591900 -388.81768 -388.81768 -3.0850691e-06 1.0978678e-05 -3.7293632e-06 -1.6504523e-05 -388.81768 0 1592000 -388.81768 -388.81768 -1.7264038e-06 -6.0704215e-06 1.4070623e-06 -5.158523e-07 -388.81768 0 1592100 -388.81768 -388.81768 -7.7189463e-08 -4.7614867e-08 -5.7554108e-08 -1.2639941e-07 -388.81768 0 1592200 -388.81768 -388.81768 -2.3690845e-08 -3.0484789e-08 -2.8019914e-08 -1.2567833e-08 -388.81768 0 1592238 -388.81768 -388.81768 3.5755302e-09 5.6185221e-09 4.7300919e-09 3.7797644e-10 -388.81768 0 Loop time of 0.732584 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80866043 -388.81767652 -388.81767652 Force two-norm initial, final = 0.820076 9.23121e-12 Force max component initial, final = 0.777848 6.77646e-12 Final line search alpha, max atom move = 1 6.77646e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54965 | 0.54965 | 0.54965 | 0.0 | 75.03 Neigh | 0.09154 | 0.09154 | 0.09154 | 0.0 | 12.50 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 3.65 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.12 Other | | 0.0636 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 233 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592238 -388.90961 -388.90961 -237.52469 -20.007506 -15.035201 -677.53137 -388.90961 0 1592300 -388.91702 -388.91702 -15.323724 7.2294133 -22.121266 -31.079319 -388.91702 0 1592400 -388.91747 -388.91747 1.2776738 -0.22708531 1.6560849 2.4040219 -388.91747 0 1592500 -388.91747 -388.91747 -0.62957281 0.42126725 -2.1149804 -0.19500533 -388.91747 0 1592600 -388.91747 -388.91747 -0.051622842 -0.14924641 0.065124656 -0.070746775 -388.91747 0 1592700 -388.91747 -388.91747 -0.00020047214 -0.00086544561 0.00077135045 -0.00050732126 -388.91747 0 1592800 -388.91747 -388.91747 -7.6472005e-06 -6.841025e-05 2.3028752e-05 2.2439896e-05 -388.91747 0 1592900 -388.91747 -388.91747 -6.1280684e-08 8.5340153e-07 -5.3318243e-07 -5.0406114e-07 -388.91747 0 1592915 -388.91747 -388.91747 7.4446061e-08 1.3846969e-08 1.8068286e-07 2.8808354e-08 -388.91747 0 Loop time of 0.586505 on 1 procs for 677 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 = -388.909612671 -388.917471299 -388.917471299 Force two-norm initial, final = 0.849987 3.02868e-10 Force max component initial, final = 0.817278 2.17801e-10 Final line search alpha, max atom move = 1 2.17801e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45509 | 0.45509 | 0.45509 | 0.0 | 77.59 Neigh | 0.055287 | 0.055287 | 0.055287 | 0.0 | 9.43 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 3.58 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.11 Other | | 0.05434 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1592915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592915 -389.02134 -389.02134 -222.11812 1.4461789 -5.3321189 -662.46841 -389.02134 0 1593000 -389.02838 -389.02838 -6.5876966 -1.665711 -6.1138787 -11.9835 -389.02838 0 1593100 -389.02842 -389.02842 0.027834284 0.16878304 -0.0098147085 -0.075465481 -389.02842 0 1593200 -389.02842 -389.02842 0.2000825 0.13685604 0.1817866 0.28160485 -389.02842 0 1593300 -389.02842 -389.02842 0.022879263 0.046978517 0.025351215 -0.0036919435 -389.02842 0 1593400 -389.02842 -389.02842 0.0039064611 -0.012322979 0.021320777 0.0027215856 -389.02842 0 1593500 -389.02842 -389.02842 9.1592528e-06 4.4012611e-06 -7.0917836e-06 3.0168281e-05 -389.02842 0 1593600 -389.02842 -389.02842 1.600426e-05 1.9562033e-05 1.5096743e-05 1.3354002e-05 -389.02842 0 1593700 -389.02842 -389.02842 -6.2352561e-08 -6.474194e-08 -3.7326462e-08 -8.4989281e-08 -389.02842 0 1593800 -389.02842 -389.02842 3.0286432e-08 2.9305805e-08 3.2147833e-08 2.9405657e-08 -389.02842 0 1593900 -389.02842 -389.02842 -1.0022855e-08 -2.2264824e-08 -1.8324699e-08 1.0520957e-08 -389.02842 0 1593956 -389.02842 -389.02842 5.7964182e-09 1.7907872e-08 8.9372909e-09 -9.4559086e-09 -389.02842 0 Loop time of 0.816835 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.021337889 -389.028417357 -389.028417357 Force two-norm initial, final = 0.835109 2.89769e-11 Force max component initial, final = 0.798618 2.15724e-11 Final line search alpha, max atom move = 1 2.15724e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6721 | 0.6721 | 0.6721 | 0.0 | 82.28 Neigh | 0.038249 | 0.038249 | 0.038249 | 0.0 | 4.68 Comm | 0.026845 | 0.026845 | 0.026845 | 0.0 | 3.29 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.11 Other | | 0.07852 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 101 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 : 1593956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593956 -389.13689 -389.13689 -216.08487 -0.48625866 -14.608357 -633.16 -389.13689 0 1594000 -389.14301 -389.14301 -0.14390174 4.1155992 -21.888664 17.34136 -389.14301 0 1594100 -389.14334 -389.14334 0.44959713 -0.36419652 -0.032066355 1.7450543 -389.14334 0 1594200 -389.14334 -389.14334 -0.45278862 -1.213612 -0.72465716 0.57990328 -389.14334 0 1594300 -389.14334 -389.14334 -0.008303659 -0.063189987 0.13033946 -0.092060453 -389.14334 0 1594400 -389.14334 -389.14334 0.072811769 0.036307861 0.095769633 0.086357813 -389.14334 0 1594500 -389.14334 -389.14334 0.0017791485 0.0025529359 0.00098817831 0.0017963313 -389.14334 0 1594600 -389.14334 -389.14334 6.3532459e-06 4.2707651e-05 5.3950259e-05 -7.7598172e-05 -389.14334 0 1594700 -389.14334 -389.14334 4.7763497e-07 -7.7029894e-05 6.7125874e-05 1.1336925e-05 -389.14334 0 1594800 -389.14334 -389.14334 1.5130203e-07 1.1200797e-07 1.6534278e-07 1.7655533e-07 -389.14334 0 1594900 -389.14334 -389.14334 -3.6911041e-09 6.38826e-09 -1.0611674e-09 -1.6400405e-08 -389.14334 0 1594937 -389.14334 -389.14334 6.4101909e-11 -2.2931806e-11 -1.1386888e-09 1.3539264e-09 -389.14334 0 Loop time of 0.770509 on 1 procs for 981 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13688813 -389.143343056 -389.143343056 Force two-norm initial, final = 0.80351 2.79235e-12 Force max component initial, final = 0.762935 1.63195e-12 Final line search alpha, max atom move = 1 1.63195e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63785 | 0.63785 | 0.63785 | 0.0 | 82.78 Neigh | 0.031705 | 0.031705 | 0.031705 | 0.0 | 4.11 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 3.24 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.13 Other | | 0.07483 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594937 -389.24795 -389.24795 -210.93547 -22.618719 -26.297095 -583.8906 -389.24795 0 1595000 -389.25346 -389.25346 -3.7325042 1.804723 -6.5084371 -6.4937984 -389.25346 0 1595100 -389.25351 -389.25351 -2.3607692 -2.4291003 -4.129818 -0.52338922 -389.25351 0 1595200 -389.25351 -389.25351 -0.27116544 0.062187438 0.34163379 -1.2173176 -389.25351 0 1595300 -389.25351 -389.25351 -0.011980905 -0.18490548 0.1458785 0.0030842697 -389.25351 0 1595357 -389.25351 -389.25351 0.00153574 -0.012375205 0.020493314 -0.0035108888 -389.25351 0 Loop time of 0.32505 on 1 procs for 420 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 = -389.247950853 -389.253510847 -389.253510847 Force two-norm initial, final = 0.744227 2.95244e-05 Force max component initial, final = 0.703313 2.46763e-05 Final line search alpha, max atom move = 1 2.46763e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25676 | 0.25676 | 0.25676 | 0.0 | 78.99 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 8.52 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 3.43 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.10 Other | | 0.02905 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1595357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595357 -389.34747 -389.34747 -239.59868 -111.3651 -41.189201 -566.24175 -389.34747 0 1595400 -389.35251 -389.35251 -5.5974615 -23.569888 -6.7861192 13.563623 -389.35251 0 1595500 -389.35264 -389.35264 -0.75245673 -0.85349966 -0.23840401 -1.1654665 -389.35264 0 1595600 -389.35265 -389.35265 -0.038810983 -0.16865263 0.33485974 -0.28264006 -389.35265 0 1595700 -389.35265 -389.35265 0.0029581951 0.0017765259 0.0089216547 -0.0018235953 -389.35265 0 1595800 -389.35265 -389.35265 0.0056212993 0.0061615808 0.0049692674 0.0057330496 -389.35265 0 1595900 -389.35265 -389.35265 1.2639974e-06 -1.3452118e-05 -3.7138595e-06 2.095797e-05 -389.35265 0 1596000 -389.35265 -389.35265 -1.8693272e-08 5.4673219e-07 -2.7155741e-07 -3.312546e-07 -389.35265 0 1596100 -389.35265 -389.35265 5.9058456e-08 6.3770231e-08 7.5469121e-08 3.7936017e-08 -389.35265 0 1596200 -389.35265 -389.35265 -1.8347927e-09 -1.4531144e-09 -2.2700672e-09 -1.7811963e-09 -389.35265 0 1596209 -389.35265 -389.35265 -3.3369559e-09 -6.7073821e-09 -3.292229e-09 -1.1256666e-11 -389.35265 0 Loop time of 0.682527 on 1 procs for 852 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 = -389.34747188 -389.352645058 -389.352645058 Force two-norm initial, final = 0.733153 9.0861e-12 Force max component initial, final = 0.681837 8.07244e-12 Final line search alpha, max atom move = 1 8.07244e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56644 | 0.56644 | 0.56644 | 0.0 | 82.99 Neigh | 0.02589 | 0.02589 | 0.02589 | 0.0 | 3.79 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 3.24 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.12 Other | | 0.06708 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1596209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596209 -389.43187 -389.43187 -232.68804 -159.80796 -30.9958 -507.26036 -389.43187 0 1596300 -389.43599 -389.43599 4.6379526 2.2320845 5.2278836 6.4538896 -389.43599 0 1596400 -389.436 -389.436 2.0872063 3.1637926 1.3330299 1.7647963 -389.436 0 1596500 -389.436 -389.436 -2.2317331 -3.0459771 -1.5297316 -2.1194906 -389.436 0 1596600 -389.436 -389.436 -0.0060156027 -0.01608808 0.0038830557 -0.0058417842 -389.436 0 1596700 -389.436 -389.436 3.5066706e-05 0.00088288809 -0.0016067423 0.00082905436 -389.436 0 1596800 -389.436 -389.436 5.8880152e-07 -3.5742843e-06 5.7205517e-06 -3.7986284e-07 -389.436 0 1596900 -389.436 -389.436 4.1675418e-08 1.4886025e-06 -9.8024145e-07 -3.833348e-07 -389.436 0 1597000 -389.436 -389.436 2.3830376e-07 2.6871975e-07 1.8203154e-07 2.6415999e-07 -389.436 0 1597057 -389.436 -389.436 1.1364702e-09 -1.6335551e-09 3.0831051e-09 1.9598606e-09 -389.436 0 Loop time of 0.633504 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43187187 -389.436004102 -389.436004102 Force two-norm initial, final = 0.672358 5.30085e-12 Force max component initial, final = 0.610602 3.7096e-12 Final line search alpha, max atom move = 1 3.7096e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52869 | 0.52869 | 0.52869 | 0.0 | 83.46 Neigh | 0.023071 | 0.023071 | 0.023071 | 0.0 | 3.64 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 3.19 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.12 Other | | 0.0606 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1597057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597057 -389.49569 -389.49569 -166.51405 -169.31334 10.959935 -341.18874 -389.49569 0 1597100 -389.49774 -389.49774 21.352007 24.301143 5.6257803 34.129097 -389.49774 0 1597200 -389.49781 -389.49781 0.65343949 1.5024655 -4.0163369 4.4741899 -389.49781 0 1597300 -389.49781 -389.49781 -1.0008807 -0.86990908 -2.6978541 0.56512105 -389.49781 0 1597400 -389.49781 -389.49781 -0.74607181 -0.72538977 -0.39201729 -1.1208084 -389.49781 0 1597500 -389.49781 -389.49781 -0.065628258 -0.064067273 -0.12515314 -0.0076643606 -389.49781 0 1597571 -389.49781 -389.49781 -1.2306186e-05 0.012719345 0.034253088 -0.047009352 -389.49781 0 Loop time of 0.428058 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495687512 -389.497810852 -389.497810852 Force two-norm initial, final = 0.482262 9.35773e-05 Force max component initial, final = 0.410563 5.6574e-05 Final line search alpha, max atom move = 1 5.6574e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32994 | 0.32994 | 0.32994 | 0.0 | 77.08 Neigh | 0.044042 | 0.044042 | 0.044042 | 0.0 | 10.29 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 3.46 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.10 Other | | 0.03872 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 114 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 : 1597571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597571 -389.53386 -389.53386 -77.875385 -150.55769 55.892704 -138.96118 -389.53386 0 1597600 -389.53441 -389.53441 5.7487742 6.3359071 7.0540141 3.8564013 -389.53441 0 1597700 -389.53443 -389.53443 0.091191555 -0.078417802 0.73456712 -0.38257465 -389.53443 0 1597800 -389.53443 -389.53443 -0.5628961 -1.0132092 0.15122594 -0.82670504 -389.53443 0 1597900 -389.53443 -389.53443 0.074102865 0.04167613 0.16948378 0.011148691 -389.53443 0 1598000 -389.53443 -389.53443 0.044642469 0.053827623 0.040160822 0.039938961 -389.53443 0 1598100 -389.53443 -389.53443 0.00074547038 0.00021668766 0.001102607 0.00091711648 -389.53443 0 1598200 -389.53443 -389.53443 3.6201325e-05 3.3873651e-05 4.1258972e-05 3.3471352e-05 -389.53443 0 1598300 -389.53443 -389.53443 2.3186502e-07 1.9617369e-07 2.4694572e-07 2.5247566e-07 -389.53443 0 1598400 -389.53443 -389.53443 1.8694077e-09 -2.1169318e-09 5.2220034e-09 2.5031514e-09 -389.53443 0 1598456 -389.53443 -389.53443 -8.6302592e-10 -2.2338845e-09 5.2751326e-10 -8.8270648e-10 -389.53443 0 Loop time of 0.666121 on 1 procs for 885 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 = -389.533855489 -389.534426887 -389.534426887 Force two-norm initial, final = 0.267742 3.45179e-12 Force max component initial, final = 0.18113 2.68759e-12 Final line search alpha, max atom move = 1 2.68759e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.568 | 0.568 | 0.568 | 0.0 | 85.27 Neigh | 0.0092013 | 0.0092013 | 0.0092013 | 0.0 | 1.38 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 3.16 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.13 Other | | 0.06688 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1598456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598456 -389.54718 -389.54718 27.911946 -77.242905 91.104011 69.874732 -389.54718 0 1598500 -389.54722 -389.54722 -0.32785279 0.63952183 -1.3621932 -0.26088695 -389.54722 0 1598600 -389.54722 -389.54722 0.023908828 0.052383389 -0.19797445 0.21731754 -389.54722 0 1598700 -389.54722 -389.54722 0.0552932 0.080015728 -0.06533584 0.15119971 -389.54722 0 1598800 -389.54722 -389.54722 -0.00062738882 -0.0021402313 0.001757862 -0.0014997972 -389.54722 0 1598900 -389.54722 -389.54722 -9.6173795e-06 -8.1308618e-06 -6.7920166e-06 -1.392926e-05 -389.54722 0 1599000 -389.54722 -389.54722 2.8844934e-08 2.4720524e-08 3.494543e-08 2.6868849e-08 -389.54722 0 1599095 -389.54722 -389.54722 -3.7488606e-09 -2.0501789e-09 -6.292176e-09 -2.9042269e-09 -389.54722 0 Loop time of 0.447204 on 1 procs for 639 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547182039 -389.547219222 -389.547219222 Force two-norm initial, final = 0.166664 9.12107e-12 Force max component initial, final = 0.109592 7.56839e-12 Final line search alpha, max atom move = 1 7.56839e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38505 | 0.38505 | 0.38505 | 0.0 | 86.10 Neigh | 0.0036678 | 0.0036678 | 0.0036678 | 0.0 | 0.82 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.13 Other | | 0.04386 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1599095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599095 -389.53854 -389.53854 92.819997 -22.427633 113.15142 187.7362 -389.53854 0 1599100 -389.53878 -389.53878 -19.871557 -17.224466 1.288448 -43.678652 -389.53878 0 1599200 -389.53889 -389.53889 -0.68846861 -1.0413741 0.59436949 -1.6184013 -389.53889 0 1599300 -389.5389 -389.5389 -0.066915597 -0.36392653 0.18129621 -0.018116469 -389.5389 0 1599400 -389.5389 -389.5389 0.59531568 0.54128232 0.73008975 0.51457498 -389.5389 0 1599500 -389.5389 -389.5389 0.013244126 0.011664631 0.013115268 0.014952477 -389.5389 0 1599600 -389.5389 -389.5389 5.5820954e-05 6.252221e-05 -0.00059685389 0.00070179454 -389.5389 0 1599700 -389.5389 -389.5389 0.00019940657 0.00024740643 0.00015547864 0.00019533464 -389.5389 0 1599761 -389.5389 -389.5389 -5.7558376e-07 -7.0099079e-07 -6.9144785e-07 -3.3431263e-07 -389.5389 0 Loop time of 0.52037 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538544045 -389.538896327 -389.538896327 Force two-norm initial, final = 0.270966 2.17026e-09 Force max component initial, final = 0.225841 8.43483e-10 Final line search alpha, max atom move = 1 8.43483e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43523 | 0.43523 | 0.43523 | 0.0 | 83.64 Neigh | 0.014495 | 0.014495 | 0.014495 | 0.0 | 2.79 Comm | 0.017126 | 0.017126 | 0.017126 | 0.0 | 3.29 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.13 Other | | 0.05268 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599761 -389.51142 -389.51142 119.55839 9.7306724 113.21816 235.72635 -389.51142 0 1599800 -389.51213 -389.51213 -0.27636196 -0.19395389 -3.0675013 2.4323693 -389.51213 0 1599900 -389.51215 -389.51215 0.052690797 0.049657776 0.15697267 -0.04855806 -389.51215 0 1600000 -389.51215 -389.51215 -0.063838028 -0.08913598 -0.13394407 0.031565966 -389.51215 0 1600100 -389.51215 -389.51215 0.048149546 0.046301938 0.046986399 0.051160301 -389.51215 0 1600200 -389.51215 -389.51215 -1.8394726e-05 -7.7092313e-06 -1.9287396e-05 -2.8187551e-05 -389.51215 0 1600300 -389.51215 -389.51215 -4.8959616e-08 -1.2991119e-09 -1.2173197e-07 -2.3847772e-08 -389.51215 0 1600400 -389.51215 -389.51215 7.8890194e-09 1.9702413e-09 9.9357311e-09 1.1761086e-08 -389.51215 0 1600468 -389.51215 -389.51215 -4.2127506e-09 -4.1465817e-09 -2.8391671e-09 -5.6525028e-09 -389.51215 0 Loop time of 0.530041 on 1 procs for 707 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 = -389.511421493 -389.512147432 -389.512147432 Force two-norm initial, final = 0.328121 9.37456e-12 Force max component initial, final = 0.283603 6.80021e-12 Final line search alpha, max atom move = 1 6.80021e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4473 | 0.4473 | 0.4473 | 0.0 | 84.39 Neigh | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.48 Comm | 0.016917 | 0.016917 | 0.016917 | 0.0 | 3.19 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.12 Other | | 0.0519 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1600468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600468 -389.47056 -389.47056 90.175919 -30.934344 99.818088 201.64401 -389.47056 0 1600500 -389.47131 -389.47131 20.377966 11.952697 26.942817 22.238383 -389.47131 0 1600600 -389.47133 -389.47133 1.3440726 1.6547234 1.1622924 1.2152018 -389.47133 0 1600700 -389.47133 -389.47133 0.052478325 0.30935291 -0.43724814 0.2853302 -389.47133 0 1600800 -389.47133 -389.47133 0.47831379 0.43425767 -0.015322349 1.0160061 -389.47133 0 1600900 -389.47133 -389.47133 -0.0024200186 -0.0079377491 0.0024312336 -0.0017535402 -389.47133 0 1601000 -389.47133 -389.47133 -1.8384411e-05 -1.2593261e-05 4.1768662e-05 -8.4328635e-05 -389.47133 0 1601100 -389.47133 -389.47133 2.1129173e-07 -3.561475e-06 3.0598242e-06 1.135526e-06 -389.47133 0 1601200 -389.47133 -389.47133 7.1884615e-08 -8.0059458e-09 4.8265658e-08 1.7539413e-07 -389.47133 0 1601300 -389.47133 -389.47133 8.2567856e-09 1.8559489e-08 -6.2974522e-09 1.250832e-08 -389.47133 0 1601315 -389.47133 -389.47133 -2.4104309e-09 -3.5973975e-09 -1.8112835e-09 -1.8226119e-09 -389.47133 0 Loop time of 0.624173 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470562446 -389.471333036 -389.471333036 Force two-norm initial, final = 0.291974 6.26918e-12 Force max component initial, final = 0.24263 4.32951e-12 Final line search alpha, max atom move = 1 4.32951e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53275 | 0.53275 | 0.53275 | 0.0 | 85.35 Neigh | 0.0098026 | 0.0098026 | 0.0098026 | 0.0 | 1.57 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 3.15 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.12 Other | | 0.06101 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1601315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601315 -389.50971 -389.50971 -98.608707 -18.968407 -69.573387 -207.28433 -389.50971 0 1601400 -389.5105 -389.5105 0.08774219 -4.8197709 -0.53576554 5.618763 -389.5105 0 1601500 -389.51051 -389.51051 0.94842922 0.1987645 1.2468119 1.3997113 -389.51051 0 1601600 -389.51051 -389.51051 -0.58103118 -0.47096804 -0.55765458 -0.71447093 -389.51051 0 1601700 -389.51051 -389.51051 -0.017076426 -0.12500668 -0.014907882 0.08868529 -389.51051 0 1601800 -389.51051 -389.51051 5.545613e-05 -0.00011413035 -6.3712882e-05 0.00034421162 -389.51051 0 1601900 -389.51051 -389.51051 -8.5586725e-06 -9.0136884e-06 4.2874013e-06 -2.094973e-05 -389.51051 0 1602000 -389.51051 -389.51051 1.1744102e-06 1.3440275e-06 -4.3141708e-07 2.6106201e-06 -389.51051 0 1602100 -389.51051 -389.51051 -8.6552361e-08 -1.455033e-07 -9.1845815e-08 -2.2307964e-08 -389.51051 0 1602189 -389.51051 -389.51051 -5.4642794e-10 -1.6432954e-09 -2.4942732e-10 2.5343888e-10 -389.51051 0 Loop time of 0.679663 on 1 procs for 874 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 = -389.509706958 -389.510514399 -389.510514399 Force two-norm initial, final = 0.282805 3.59092e-12 Force max component initial, final = 0.24944 1.97719e-12 Final line search alpha, max atom move = 1 1.97719e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56405 | 0.56405 | 0.56405 | 0.0 | 82.99 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 4.00 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 3.24 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.12 Other | | 0.06543 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1602189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602189 -389.46425 -389.46425 41.335452 -72.405494 81.213034 115.19882 -389.46425 0 1602200 -389.46472 -389.46472 9.3050555 0.92774878 12.71187 14.275548 -389.46472 0 1602300 -389.46475 -389.46475 -7.5058987 -5.245451 -10.254024 -7.0182209 -389.46475 0 1602400 -389.46475 -389.46475 -0.074922359 -0.27467128 0.085240333 -0.035336134 -389.46475 0 1602500 -389.46475 -389.46475 0.015129548 0.065960557 -0.051914795 0.031342883 -389.46475 0 1602600 -389.46475 -389.46475 0.0049593079 0.00078041671 0.0080280312 0.0060694756 -389.46475 0 1602700 -389.46475 -389.46475 6.5794397e-06 1.5049857e-05 -1.1701405e-06 5.8586024e-06 -389.46475 0 1602800 -389.46475 -389.46475 3.5425925e-08 4.7053336e-08 1.6273183e-08 4.2951257e-08 -389.46475 0 1602855 -389.46475 -389.46475 1.7550872e-09 -1.6912359e-09 6.1927067e-09 7.6379074e-10 -389.46475 0 Loop time of 0.53472 on 1 procs for 666 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 = -389.464247895 -389.464751157 -389.464751157 Force two-norm initial, final = 0.209589 8.53018e-12 Force max component initial, final = 0.138612 7.45112e-12 Final line search alpha, max atom move = 1 7.45112e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45292 | 0.45292 | 0.45292 | 0.0 | 84.70 Neigh | 0.010456 | 0.010456 | 0.010456 | 0.0 | 1.96 Comm | 0.016917 | 0.016917 | 0.016917 | 0.0 | 3.16 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.12 Other | | 0.0536 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1602855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602855 -389.4164 -389.4164 82.504682 9.4072975 77.581553 160.5252 -389.4164 0 1602900 -389.41701 -389.41701 -0.2665718 0.23193415 -0.39146223 -0.64018733 -389.41701 0 1603000 -389.41702 -389.41702 0.13637102 0.099507052 0.06823941 0.24136661 -389.41702 0 1603100 -389.41702 -389.41702 0.00068653876 0.00056746219 0.00098959404 0.00050256004 -389.41702 0 1603200 -389.41702 -389.41702 0.00028936798 0.00044126347 -0.00037705568 0.00080389615 -389.41702 0 1603300 -389.41702 -389.41702 -7.542719e-08 -3.8129264e-06 3.7133284e-06 -1.2668355e-07 -389.41702 0 1603400 -389.41702 -389.41702 1.4501107e-08 3.4839378e-08 3.1105653e-09 5.5533764e-09 -389.41702 0 1603422 -389.41702 -389.41702 3.2527971e-08 5.003121e-08 1.7468215e-08 3.0084489e-08 -389.41702 0 Loop time of 0.455631 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41640179 -389.417018819 -389.417018819 Force two-norm initial, final = 0.233597 7.35798e-11 Force max component initial, final = 0.193159 6.02094e-11 Final line search alpha, max atom move = 1 6.02094e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38193 | 0.38193 | 0.38193 | 0.0 | 83.82 Neigh | 0.013326 | 0.013326 | 0.013326 | 0.0 | 2.92 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 3.19 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.13 Other | | 0.04515 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1603422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603422 -389.37284 -389.37284 166.39674 155.6394 76.757387 266.79345 -389.37284 0 1603500 -389.37371 -389.37371 -0.55716402 -0.42585915 -1.1477947 -0.097838195 -389.37371 0 1603600 -389.37372 -389.37372 -0.21229246 -1.0840072 0.51464561 -0.067515761 -389.37372 0 1603700 -389.37372 -389.37372 -0.00084854684 -0.001443332 -0.0046674126 0.003565104 -389.37372 0 1603800 -389.37372 -389.37372 -1.0758073e-06 -3.8244685e-05 0.00011682931 -8.1812049e-05 -389.37372 0 1603900 -389.37372 -389.37372 -4.1663505e-07 -4.2532129e-07 -3.2361658e-07 -5.0096727e-07 -389.37372 0 1604000 -389.37372 -389.37372 1.4735881e-08 -1.9802376e-09 1.0728451e-08 3.5459429e-08 -389.37372 0 1604008 -389.37372 -389.37372 2.3358487e-08 2.3314632e-08 2.116547e-08 2.5595358e-08 -389.37372 0 Loop time of 0.455336 on 1 procs for 586 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 = -389.372841952 -389.373718023 -389.373718023 Force two-norm initial, final = 0.394385 4.93333e-11 Force max component initial, final = 0.321063 3.08022e-11 Final line search alpha, max atom move = 1 3.08022e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37503 | 0.37503 | 0.37503 | 0.0 | 82.36 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 4.66 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 3.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.12 Other | | 0.04372 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1604008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604008 -389.33699 -389.33699 244.12589 281.94605 74.118009 376.3136 -389.33699 0 1604100 -389.33814 -389.33814 -4.5447303 0.7138973 -5.1975014 -9.1505869 -389.33814 0 1604200 -389.33814 -389.33814 -3.0279757 -4.808901 -1.7627102 -2.5123159 -389.33814 0 1604300 -389.33815 -389.33815 -1.4284209 -0.6160962 -2.2926104 -1.376556 -389.33815 0 1604400 -389.33815 -389.33815 -0.097787004 -0.064616376 -0.049831539 -0.1789131 -389.33815 0 1604500 -389.33815 -389.33815 0.086730094 0.074572877 0.067955925 0.11766148 -389.33815 0 1604600 -389.33815 -389.33815 -0.00047634216 -0.0004416831 -0.00045081891 -0.00053652447 -389.33815 0 1604688 -389.33815 -389.33815 7.4459128e-05 0.00015638547 4.1901608e-05 2.5090301e-05 -389.33815 0 Loop time of 0.515256 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336986575 -389.338151232 -389.338151232 Force two-norm initial, final = 0.580169 2.17585e-07 Force max component initial, final = 0.452959 1.88248e-07 Final line search alpha, max atom move = 1 1.88248e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42964 | 0.42964 | 0.42964 | 0.0 | 83.38 Neigh | 0.018698 | 0.018698 | 0.018698 | 0.0 | 3.63 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.04969 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1604688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604688 -389.30923 -389.30923 258.67844 283.11673 61.642803 431.27578 -389.30923 0 1604700 -389.31005 -389.31005 -39.794881 -34.852796 -64.835022 -19.696825 -389.31005 0 1604800 -389.31044 -389.31044 7.1059316 11.096478 8.1287813 2.0925359 -389.31044 0 1604900 -389.31045 -389.31045 0.18021397 0.18487056 0.18338355 0.17238779 -389.31045 0 1605000 -389.31045 -389.31045 -0.00020759334 0.0011100311 -0.0026253988 0.00089258776 -389.31045 0 1605100 -389.31045 -389.31045 -0.00034153528 -0.00021989177 -0.00046049358 -0.00034422047 -389.31045 0 1605200 -389.31045 -389.31045 -9.0899083e-08 -2.4589225e-08 -1.2327189e-07 -1.2483614e-07 -389.31045 0 1605246 -389.31045 -389.31045 -8.3708209e-08 -8.9626648e-08 -7.5300807e-08 -8.619717e-08 -389.31045 0 Loop time of 0.450528 on 1 procs for 558 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309229077 -389.310449696 -389.310449696 Force two-norm initial, final = 0.630744 1.76571e-10 Force max component initial, final = 0.519277 1.07925e-10 Final line search alpha, max atom move = 1 1.07925e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36368 | 0.36368 | 0.36368 | 0.0 | 80.72 Neigh | 0.028544 | 0.028544 | 0.028544 | 0.0 | 6.34 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 3.28 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.0428 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1605246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605246 -389.28933 -389.28933 213.69501 174.74667 37.382222 428.95615 -389.28933 0 1605300 -389.29031 -389.29031 1.6962969 1.9908194 5.0105391 -1.912468 -389.29031 0 1605400 -389.29034 -389.29034 0.42044798 0.45687282 0.38858009 0.41589105 -389.29034 0 1605500 -389.29034 -389.29034 0.0030531957 -0.0044739997 0.0016800995 0.011953487 -389.29034 0 1605600 -389.29034 -389.29034 0.00097329589 0.00028668706 0.0020012303 0.00063197026 -389.29034 0 1605700 -389.29034 -389.29034 -1.1534491e-06 1.1514508e-05 -1.3388261e-05 -1.5865945e-06 -389.29034 0 1605800 -389.29034 -389.29034 -4.9072238e-09 1.8125333e-08 -8.1704382e-10 -3.2029961e-08 -389.29034 0 1605900 -389.29034 -389.29034 -5.1414447e-09 -1.8209759e-08 -1.4659099e-09 4.251335e-09 -389.29034 0 1606000 -389.29034 -389.29034 -6.0063698e-09 -4.1500359e-09 -6.2814547e-09 -7.5876187e-09 -389.29034 0 1606069 -389.29034 -389.29034 2.0833709e-09 1.3903033e-09 1.2901864e-09 3.5696232e-09 -389.29034 0 Loop time of 0.618972 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289325226 -389.290341515 -389.290341515 Force two-norm initial, final = 0.563067 5.02485e-12 Force max component initial, final = 0.516654 4.29882e-12 Final line search alpha, max atom move = 1 4.29882e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51138 | 0.51138 | 0.51138 | 0.0 | 82.62 Neigh | 0.027439 | 0.027439 | 0.027439 | 0.0 | 4.43 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 3.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.12 Other | | 0.05901 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1606069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606069 -389.276 -389.276 135.82552 14.147761 5.6326098 387.69619 -389.276 0 1606100 -389.27666 -389.27666 33.65905 69.445109 19.042246 12.489794 -389.27666 0 1606200 -389.27674 -389.27674 0.23173686 -0.81099068 1.2117707 0.29443059 -389.27674 0 1606300 -389.27674 -389.27674 0.24858238 0.42413077 -0.10234957 0.42396595 -389.27674 0 1606400 -389.27674 -389.27674 -0.11240928 0.14342063 -0.43953417 -0.041114286 -389.27674 0 1606500 -389.27675 -389.27675 0.10708007 0.09019922 0.11699767 0.11404331 -389.27675 0 1606544 -389.27675 -389.27675 0.0027208577 -0.014872325 0.0069150845 0.016119813 -389.27675 0 Loop time of 0.392971 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275996014 -389.276745115 -389.276745115 Force two-norm initial, final = 0.469502 3.19053e-05 Force max component initial, final = 0.467085 1.94154e-05 Final line search alpha, max atom move = 1 1.94154e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31613 | 0.31613 | 0.31613 | 0.0 | 80.45 Neigh | 0.026329 | 0.026329 | 0.026329 | 0.0 | 6.70 Comm | 0.013425 | 0.013425 | 0.013425 | 0.0 | 3.42 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.03656 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1606544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606544 -389.26874 -389.26874 69.528257 -116.33448 -13.815361 338.73461 -389.26874 0 1606600 -389.2693 -389.2693 -0.87699584 -4.6087146 5.0407155 -3.0629884 -389.2693 0 1606700 -389.26934 -389.26934 0.22685501 -0.0069604281 0.66830354 0.019221919 -389.26934 0 1606800 -389.26934 -389.26934 -0.065311579 -0.091885518 -0.06366476 -0.040384459 -389.26934 0 1606900 -389.26934 -389.26934 -0.003197208 -0.022954752 -0.020745846 0.034108974 -389.26934 0 1607000 -389.26934 -389.26934 -0.00072980633 -0.00074291161 -0.00071439653 -0.00073211086 -389.26934 0 1607100 -389.26934 -389.26934 -1.4699734e-07 4.991835e-07 3.8484005e-06 -4.788576e-06 -389.26934 0 1607200 -389.26934 -389.26934 3.0354028e-08 9.4483262e-08 2.1547018e-08 -2.4968196e-08 -389.26934 0 Loop time of 0.516191 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268742396 -389.269343026 -389.269343026 Force two-norm initial, final = 0.433738 1.22909e-10 Force max component initial, final = 0.40817 1.13891e-10 Final line search alpha, max atom move = 1 1.13891e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42414 | 0.42414 | 0.42414 | 0.0 | 82.17 Neigh | 0.025036 | 0.025036 | 0.025036 | 0.0 | 4.85 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 3.38 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.11 Other | | 0.04886 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1607200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607200 -389.26805 -389.26805 37.409531 -152.81966 -19.895852 284.9441 -389.26805 0 1607300 -389.26851 -389.26851 -0.64524915 -0.14138239 -0.18970509 -1.60466 -389.26851 0 1607400 -389.26852 -389.26852 -0.1440343 -0.13402522 -0.40888545 0.11080777 -389.26852 0 1607500 -389.26852 -389.26852 -0.21385646 -0.37710249 -0.29634853 0.031881645 -389.26852 0 1607600 -389.26852 -389.26852 -0.0013528628 -0.0022734307 0.00075701612 -0.002542174 -389.26852 0 1607700 -389.26852 -389.26852 -0.0016284929 -0.0034447516 0.0011492757 -0.0025900026 -389.26852 0 1607756 -389.26852 -389.26852 -0.00048402367 -0.00048558186 -0.00045950198 -0.00050698717 -389.26852 0 Loop time of 0.449696 on 1 procs for 556 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 = -389.268048259 -389.2685187 -389.2685187 Force two-norm initial, final = 0.392437 1.0437e-06 Force max component initial, final = 0.343387 6.1075e-07 Final line search alpha, max atom move = 1 6.1075e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36758 | 0.36758 | 0.36758 | 0.0 | 81.74 Neigh | 0.023907 | 0.023907 | 0.023907 | 0.0 | 5.32 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 3.38 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.0424 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1607756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607756 -389.27462 -389.27462 -0.80286635 -151.27763 -16.196443 165.06548 -389.27462 0 1607800 -389.27488 -389.27488 -3.58955 -7.5234704 -11.696468 8.4512881 -389.27488 0 1607900 -389.2749 -389.2749 0.71218574 0.40741077 0.43273262 1.2964138 -389.2749 0 1608000 -389.2749 -389.2749 0.21009908 0.74368726 0.52133334 -0.63472336 -389.2749 0 1608100 -389.2749 -389.2749 0.0052805523 -0.0017242652 -0.00091154502 0.018477467 -389.2749 0 1608200 -389.2749 -389.2749 1.1930238e-05 4.4177937e-05 -5.174744e-05 4.3360217e-05 -389.2749 0 1608300 -389.2749 -389.2749 1.1711546e-09 4.8930524e-09 -5.3972965e-09 4.0177078e-09 -389.2749 0 1608375 -389.2749 -389.2749 8.8040093e-09 -5.206663e-09 1.5754687e-08 1.5864004e-08 -389.2749 0 Loop time of 0.538424 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 = -389.274617763 -389.274900345 -389.274900345 Force two-norm initial, final = 0.275438 2.78553e-11 Force max component initial, final = 0.198935 1.91139e-11 Final line search alpha, max atom move = 1 1.91139e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42856 | 0.42856 | 0.42856 | 0.0 | 79.60 Neigh | 0.040168 | 0.040168 | 0.040168 | 0.0 | 7.46 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 3.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.05039 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608375 -389.28802 -389.28802 -39.100496 -130.91525 -16.306248 29.920006 -389.28802 0 1608400 -389.28838 -389.28838 -0.25119059 -0.85070794 -0.41606591 0.51320208 -389.28838 0 1608500 -389.28838 -389.28838 0.13414826 0.35303628 0.18168733 -0.13227885 -389.28838 0 1608600 -389.28838 -389.28838 -0.048590582 -0.05961028 -0.053345984 -0.032815483 -389.28838 0 1608648 -389.28838 -389.28838 -0.0082034677 0.0078123513 0.00067785083 -0.033100605 -389.28838 0 Loop time of 0.211458 on 1 procs for 273 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 = -389.288016517 -389.288380231 -389.288380231 Force two-norm initial, final = 0.17724 5.1594e-05 Force max component initial, final = 0.157778 3.98868e-05 Final line search alpha, max atom move = 1 3.98868e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17887 | 0.17887 | 0.17887 | 0.0 | 84.59 Neigh | 0.0047565 | 0.0047565 | 0.0047565 | 0.0 | 2.25 Comm | 0.0069902 | 0.0069902 | 0.0069902 | 0.0 | 3.31 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.13 Other | | 0.02052 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1608648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608648 -389.30684 -389.30684 -61.053242 -114.90463 -19.106994 -49.148103 -389.30684 0 1608700 -389.30726 -389.30726 5.3758597 6.6652531 2.8125098 6.6498161 -389.30726 0 1608800 -389.30728 -389.30728 4.7005357 4.9538961 5.3547622 3.7929488 -389.30728 0 1608900 -389.30728 -389.30728 -0.48252706 -0.77439178 -1.0006995 0.32751012 -389.30728 0 1609000 -389.30728 -389.30728 -0.1104182 -0.094762902 -0.095355873 -0.14113582 -389.30728 0 1609100 -389.30728 -389.30728 -0.010045686 -0.00015710471 -0.038614568 0.0086346147 -389.30728 0 1609200 -389.30728 -389.30728 -1.3395431e-05 -2.4962517e-05 -9.2872556e-05 7.764878e-05 -389.30728 0 1609300 -389.30728 -389.30728 -2.9273837e-06 -3.2173984e-06 -3.0320079e-06 -2.5327448e-06 -389.30728 0 1609394 -389.30728 -389.30728 2.4806567e-07 2.3629805e-07 1.9739193e-07 3.1050704e-07 -389.30728 0 Loop time of 0.576199 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306841577 -389.307277073 -389.307277073 Force two-norm initial, final = 0.1672 5.29298e-10 Force max component initial, final = 0.138471 3.74169e-10 Final line search alpha, max atom move = 1 3.74169e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46462 | 0.46462 | 0.46462 | 0.0 | 80.64 Neigh | 0.038457 | 0.038457 | 0.038457 | 0.0 | 6.67 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 3.43 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05255 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 Neighbor list builds = 96 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 : 1609394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609394 -389.3262 -389.3262 -72.187544 -109.5122 -17.244882 -89.805553 -389.3262 0 1609400 -389.32647 -389.32647 18.171473 10.162109 24.992458 19.359852 -389.32647 0 1609500 -389.3266 -389.3266 1.2031749 1.2311469 1.8463918 0.53198609 -389.3266 0 1609600 -389.3266 -389.3266 0.0010147709 0.0039118689 0.0010546205 -0.0019221768 -389.3266 0 1609700 -389.3266 -389.3266 0.00012587789 0.00043229425 7.7276545e-06 -6.2388242e-05 -389.3266 0 1609800 -389.3266 -389.3266 4.6973859e-08 -2.9835022e-06 3.8737935e-06 -7.4936971e-07 -389.3266 0 1609900 -389.3266 -389.3266 3.6334077e-09 8.6956267e-09 -8.567969e-09 1.0772565e-08 -389.3266 0 1610000 -389.3266 -389.3266 1.3207559e-10 -1.7343247e-09 1.9980924e-09 1.3245909e-10 -389.3266 0 1610029 -389.3266 -389.3266 1.0610713e-10 -1.3101659e-09 -3.8107465e-10 2.009562e-09 -389.3266 0 Loop time of 0.481844 on 1 procs for 635 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 = -389.326204161 -389.326602631 -389.326602631 Force two-norm initial, final = 0.18193 3.08308e-12 Force max component initial, final = 0.131955 2.42137e-12 Final line search alpha, max atom move = 1 2.42137e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4075 | 0.4075 | 0.4075 | 0.0 | 84.57 Neigh | 0.011357 | 0.011357 | 0.011357 | 0.0 | 2.36 Comm | 0.015773 | 0.015773 | 0.015773 | 0.0 | 3.27 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.13 Other | | 0.04646 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 27 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 : 1610029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610029 -389.34052 -389.34052 -44.433226 -41.372299 -21.632388 -70.29499 -389.34052 0 1610100 -389.34068 -389.34068 1.2121482 1.1371643 1.3689142 1.1303662 -389.34068 0 1610200 -389.34068 -389.34068 -0.071300345 -0.076636359 -0.081813182 -0.055451493 -389.34068 0 1610300 -389.34068 -389.34068 -0.0028926132 0.0032427862 -0.012139385 0.00021875942 -389.34068 0 1610400 -389.34068 -389.34068 -3.1715639e-07 -1.5074292e-05 -1.2337703e-05 2.6460526e-05 -389.34068 0 1610500 -389.34068 -389.34068 1.329736e-09 3.0018258e-08 -4.246255e-08 1.6433499e-08 -389.34068 0 1610600 -389.34068 -389.34068 2.2232778e-09 4.7630148e-09 7.141763e-10 1.1926423e-09 -389.34068 0 1610682 -389.34068 -389.34068 1.1385592e-09 1.6445278e-09 1.0232991e-09 7.4785054e-10 -389.34068 0 Loop time of 0.502768 on 1 procs for 653 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340516608 -389.34067938 -389.34067938 Force two-norm initial, final = 0.107668 2.67234e-12 Force max component initial, final = 0.0846877 1.98105e-12 Final line search alpha, max atom move = 1 1.98105e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42506 | 0.42506 | 0.42506 | 0.0 | 84.54 Neigh | 0.010971 | 0.010971 | 0.010971 | 0.0 | 2.18 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 3.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.04987 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 1610682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610682 -389.34555 -389.34555 1.3229936 49.647652 -27.63429 -18.044382 -389.34555 0 1610700 -389.34556 -389.34556 -0.21432018 -0.16776213 -0.75025354 0.27505515 -389.34556 0 1610800 -389.34556 -389.34556 0.0063942609 0.012535857 -0.04678613 0.053433055 -389.34556 0 1610900 -389.34556 -389.34556 0.057123973 0.00097689692 0.062264916 0.10813011 -389.34556 0 1611000 -389.34556 -389.34556 0.002040706 -0.0019111 0.00039564081 0.0076375771 -389.34556 0 1611100 -389.34556 -389.34556 7.3659784e-05 -0.00013919115 0.00030684941 5.3321094e-05 -389.34556 0 1611200 -389.34556 -389.34556 -3.4551434e-09 -5.873401e-09 -6.3407439e-10 -3.8579548e-09 -389.34556 0 1611300 -389.34556 -389.34556 1.2466359e-09 -5.1229887e-10 5.3000851e-09 -1.0478786e-09 -389.34556 0 1611388 -389.34556 -389.34556 -1.7039811e-11 2.8351716e-10 -3.3283219e-10 -1.8044017e-12 -389.34556 0 Loop time of 0.531828 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345549078 -389.34555646 -389.34555646 Force two-norm initial, final = 0.0719021 9.82855e-13 Force max component initial, final = 0.0598067 4.00954e-13 Final line search alpha, max atom move = 1 4.00954e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46062 | 0.46062 | 0.46062 | 0.0 | 86.61 Neigh | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.27 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 3.07 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.05264 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1611388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611388 -389.33848 -389.33848 45.151586 121.41311 -25.909271 39.95092 -389.33848 0 1611400 -389.33857 -389.33857 -0.081250506 6.204508 -6.0872706 -0.3609889 -389.33857 0 1611500 -389.33859 -389.33859 -1.9934712 -0.72923565 -2.6331101 -2.6180679 -389.33859 0 1611600 -389.33859 -389.33859 -0.025399774 0.07662413 -0.11033209 -0.042491362 -389.33859 0 1611700 -389.33859 -389.33859 -0.001186763 -0.0020873316 -0.00039500116 -0.0010779563 -389.33859 0 1611761 -389.33859 -389.33859 4.0350751e-06 3.3613381e-05 2.9881524e-05 -5.1389679e-05 -389.33859 0 Loop time of 0.271903 on 1 procs for 373 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 = -389.338476007 -389.338594364 -389.338594364 Force two-norm initial, final = 0.16039 1.00172e-06 Force max component initial, final = 0.146256 2.21842e-07 Final line search alpha, max atom move = 1 2.21842e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23429 | 0.23429 | 0.23429 | 0.0 | 86.17 Neigh | 0.002193 | 0.002193 | 0.002193 | 0.0 | 0.81 Comm | 0.0083454 | 0.0083454 | 0.0083454 | 0.0 | 3.07 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.11 Other | | 0.02668 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1611761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611761 -389.31727 -389.31727 73.749426 158.55797 -16.656766 79.347072 -389.31727 0 1611800 -389.31772 -389.31772 0.39975987 -3.8191904 0.60482479 4.4136452 -389.31772 0 1611900 -389.31774 -389.31774 -0.011213489 -0.072916795 0.06060894 -0.021332613 -389.31774 0 1612000 -389.31774 -389.31774 6.480687e-05 -0.0013118294 -0.0029017638 0.0044080138 -389.31774 0 1612100 -389.31774 -389.31774 0.00055855452 0.00053249909 0.00065464438 0.00048852008 -389.31774 0 1612200 -389.31774 -389.31774 1.5860249e-06 1.5698731e-06 1.5802444e-06 1.6079573e-06 -389.31774 0 1612255 -389.31774 -389.31774 -2.7824402e-09 1.5578627e-09 -5.0617957e-09 -4.8433874e-09 -389.31774 0 Loop time of 0.378434 on 1 procs for 494 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 = -389.317269845 -389.317739782 -389.317739782 Force two-norm initial, final = 0.224885 1.14672e-11 Force max component initial, final = 0.191019 6.09956e-12 Final line search alpha, max atom move = 1 6.09956e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31946 | 0.31946 | 0.31946 | 0.0 | 84.42 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 2.66 Comm | 0.01185 | 0.01185 | 0.01185 | 0.0 | 3.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.12 Other | | 0.03653 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1612255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612255 -389.28004 -389.28004 102.92419 168.3533 8.6858598 131.7334 -389.28004 0 1612300 -389.28121 -389.28121 0.069171608 49.425612 -18.31146 -30.906637 -389.28121 0 1612400 -389.28124 -389.28124 -0.8060144 -0.98357774 -0.56092418 -0.87354128 -389.28124 0 1612500 -389.28124 -389.28124 -0.0012442455 0.0057917654 -0.016241027 0.0067165253 -389.28124 0 1612600 -389.28124 -389.28124 -8.2035771e-05 0.00042441572 -1.2888128e-05 -0.0006576349 -389.28124 0 1612700 -389.28124 -389.28124 -1.386941e-07 -1.2313905e-07 -1.1622267e-07 -1.7672058e-07 -389.28124 0 1612772 -389.28124 -389.28124 2.2803462e-08 1.3982163e-08 2.517051e-08 2.9257714e-08 -389.28124 0 Loop time of 0.387441 on 1 procs for 517 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 = -389.280043154 -389.281239362 -389.281239362 Force two-norm initial, final = 0.282471 5.3393e-11 Force max component initial, final = 0.202851 3.52547e-11 Final line search alpha, max atom move = 1 3.52547e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32875 | 0.32875 | 0.32875 | 0.0 | 84.85 Neigh | 0.0092371 | 0.0092371 | 0.0092371 | 0.0 | 2.38 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 3.10 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03685 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1612772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612772 -389.22598 -389.22598 111.82479 133.24182 34.264753 167.96779 -389.22598 0 1612800 -389.228 -389.228 14.434775 12.098523 11.969741 19.236062 -389.228 0 1612900 -389.22807 -389.22807 2.0438711 3.8939924 6.9491928 -4.7115718 -389.22807 0 1613000 -389.22807 -389.22807 0.80610102 0.85624761 0.91126339 0.65079205 -389.22807 0 1613100 -389.22807 -389.22807 0.34417131 0.31491845 0.25625342 0.46134206 -389.22807 0 1613200 -389.22807 -389.22807 0.00074706882 2.0947417e-05 -0.0036536252 0.0058738842 -389.22807 0 1613300 -389.22807 -389.22807 0.00010755085 0.0001147547 9.7075435e-05 0.00011082241 -389.22807 0 1613400 -389.22807 -389.22807 3.0696933e-07 -8.3872276e-08 4.6881616e-07 5.359641e-07 -389.22807 0 1613448 -389.22807 -389.22807 3.54829e-08 1.8144284e-08 4.7603582e-08 4.0700835e-08 -389.22807 0 Loop time of 0.544691 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225983979 -389.22806885 -389.22806885 Force two-norm initial, final = 0.308443 8.81819e-11 Force max component initial, final = 0.202427 5.7378e-11 Final line search alpha, max atom move = 1 5.7378e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43396 | 0.43396 | 0.43396 | 0.0 | 79.67 Neigh | 0.042887 | 0.042887 | 0.042887 | 0.0 | 7.87 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 3.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.04891 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 110 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 : 1613448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613448 -389.15503 -389.15503 87.428079 47.498322 42.338585 172.44733 -389.15503 0 1613500 -389.1577 -389.1577 -1.6624181 7.4479103 -11.976673 -0.45849182 -389.1577 0 1613600 -389.15771 -389.15771 0.13771784 0.61042731 -0.088965433 -0.10830835 -389.15771 0 1613700 -389.15771 -389.15771 0.24360929 0.8009857 0.54638779 -0.61654563 -389.15771 0 1613800 -389.15771 -389.15771 0.026574535 -0.2523782 1.8086031 -1.4765013 -389.15771 0 1613900 -389.15771 -389.15771 -0.0023290814 -0.014383743 0.026917356 -0.019520858 -389.15771 0 1614000 -389.15771 -389.15771 0.050744493 0.041952079 0.053218532 0.057062867 -389.15771 0 1614100 -389.15771 -389.15771 -0.0012003774 -0.00075548778 -0.0022329537 -0.00061269069 -389.15771 0 1614200 -389.15771 -389.15771 -0.00025899903 -0.00026993251 -0.00027591091 -0.00023115367 -389.15771 0 1614300 -389.15771 -389.15771 3.2195998e-08 3.504315e-08 2.9896501e-08 3.1648343e-08 -389.15771 0 1614320 -389.15771 -389.15771 1.1207258e-08 2.0494366e-08 5.6414002e-09 7.4860083e-09 -389.15771 0 Loop time of 0.717436 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155031798 -389.157713153 -389.157713153 Force two-norm initial, final = 0.293811 3.85016e-11 Force max component initial, final = 0.207866 2.47103e-11 Final line search alpha, max atom move = 1 2.47103e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60223 | 0.60223 | 0.60223 | 0.0 | 83.94 Neigh | 0.020711 | 0.020711 | 0.020711 | 0.0 | 2.89 Comm | 0.023044 | 0.023044 | 0.023044 | 0.0 | 3.21 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.12 Other | | 0.07037 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1614320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614320 -389.06884 -389.06884 73.591158 -39.373806 41.60981 218.53747 -389.06884 0 1614400 -389.07221 -389.07221 5.6214808 6.1333623 5.783222 4.9478583 -389.07221 0 1614500 -389.07222 -389.07222 -0.0085781988 0.11149095 0.019264461 -0.15649001 -389.07222 0 1614600 -389.07222 -389.07222 -0.0042885059 -0.0066026217 -0.0059190217 -0.00034387434 -389.07222 0 1614700 -389.07222 -389.07222 1.0690424e-05 6.6374002e-06 1.6679478e-05 8.7543926e-06 -389.07222 0 1614777 -389.07222 -389.07222 -1.0261018e-05 -9.7579546e-06 -8.0556199e-06 -1.2969478e-05 -389.07222 0 Loop time of 0.350291 on 1 procs for 457 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 = -389.068840865 -389.072218354 -389.072218354 Force two-norm initial, final = 0.347168 2.18693e-08 Force max component initial, final = 0.263465 1.56351e-08 Final line search alpha, max atom move = 1 1.56351e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29128 | 0.29128 | 0.29128 | 0.0 | 83.16 Neigh | 0.014737 | 0.014737 | 0.014737 | 0.0 | 4.21 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 3.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.03267 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614777 -388.9739 -388.9739 108.98527 -42.094076 36.394677 332.65521 -388.9739 0 1614800 -388.97813 -388.97813 25.747689 23.884481 28.853455 24.505132 -388.97813 0 1614900 -388.97829 -388.97829 -0.90975254 -0.17162657 -1.6699435 -0.88768758 -388.97829 0 1615000 -388.97829 -388.97829 -0.034096177 -0.011194862 -0.011405996 -0.079687672 -388.97829 0 1615100 -388.97829 -388.97829 -0.015838136 -0.0015891318 -0.00088033562 -0.045044941 -388.97829 0 1615166 -388.97829 -388.97829 -0.00014951656 0.0035817037 -0.00046157512 -0.0035686783 -388.97829 0 Loop time of 0.325149 on 1 procs for 389 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 = -388.973902091 -388.978293745 -388.978293745 Force two-norm initial, final = 0.469883 1.00294e-05 Force max component initial, final = 0.401109 4.3209e-06 Final line search alpha, max atom move = 1 4.3209e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25234 | 0.25234 | 0.25234 | 0.0 | 77.61 Neigh | 0.031646 | 0.031646 | 0.031646 | 0.0 | 9.73 Comm | 0.011283 | 0.011283 | 0.011283 | 0.0 | 3.47 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.11 Other | | 0.02943 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 71 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 : 1615166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615166 -388.87876 -388.87876 136.88675 -25.113756 17.920169 417.85385 -388.87876 0 1615200 -388.88338 -388.88338 -34.061009 46.986428 -84.108404 -65.061053 -388.88338 0 1615300 -388.88358 -388.88358 -2.0073563 -2.7098226 -2.4618421 -0.85040406 -388.88358 0 1615400 -388.88358 -388.88358 0.10749738 -0.39585403 0.63029932 0.088046861 -388.88358 0 1615500 -388.88358 -388.88358 -0.021536095 -0.70700042 0.78945078 -0.14705865 -388.88358 0 1615600 -388.88358 -388.88358 0.0064643052 0.0067296818 0.008629457 0.0040337768 -388.88358 0 1615700 -388.88358 -388.88358 0.00023744943 0.00046333875 -0.00033187546 0.00058088501 -388.88358 0 1615800 -388.88358 -388.88358 -4.8803638e-08 -1.8723485e-08 -6.0007849e-07 4.7239106e-07 -388.88358 0 1615900 -388.88358 -388.88358 -2.9123252e-08 -3.1696106e-08 -2.9003307e-08 -2.6670343e-08 -388.88358 0 1615997 -388.88358 -388.88358 -2.170969e-09 1.0487825e-09 1.4895283e-10 -7.7106422e-09 -388.88358 0 Loop time of 0.673791 on 1 procs for 831 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 = -388.878757707 -388.88358481 -388.88358481 Force two-norm initial, final = 0.555962 1.02415e-11 Force max component initial, final = 0.503972 9.29862e-12 Final line search alpha, max atom move = 1 9.29862e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55423 | 0.55423 | 0.55423 | 0.0 | 82.26 Neigh | 0.032758 | 0.032758 | 0.032758 | 0.0 | 4.86 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 3.22 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.13 Other | | 0.06407 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1615997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615997 -388.78978 -388.78978 158.5358 -5.0526904 8.3649549 472.29514 -388.78978 0 1616000 -388.79087 -388.79087 665.14007 507.89847 498.86805 988.65369 -388.79087 0 1616100 -388.79512 -388.79512 -1.8398915 8.3201797 5.7550301 -19.594884 -388.79512 0 1616200 -388.79512 -388.79512 -1.0450346 -2.0612306 -1.3314007 0.25752757 -388.79512 0 1616300 -388.79512 -388.79512 -0.012154653 -0.043224483 0.028722155 -0.02196163 -388.79512 0 1616400 -388.79512 -388.79512 -0.00029786443 0.001805065 -0.0020683815 -0.00063027674 -388.79512 0 1616500 -388.79512 -388.79512 2.8101802e-06 5.7725458e-06 4.2417496e-06 -1.5837548e-06 -388.79512 0 1616600 -388.79512 -388.79512 -4.9974044e-08 -9.9641796e-08 -1.8023451e-08 -3.2256886e-08 -388.79512 0 1616700 -388.79512 -388.79512 3.1584691e-11 4.4284913e-10 -1.9634002e-09 1.6153051e-09 -388.79512 0 1616800 -388.79512 -388.79512 1.0418055e-09 -2.7197018e-09 5.4845743e-09 3.6054388e-10 -388.79512 0 1616852 -388.79512 -388.79512 -8.823345e-10 -1.6073235e-09 -1.877776e-09 8.3809596e-10 -388.79512 0 Loop time of 0.666463 on 1 procs for 855 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 = -388.789781288 -388.795122239 -388.795122239 Force two-norm initial, final = 0.612748 3.24559e-12 Force max component initial, final = 0.56984 2.26663e-12 Final line search alpha, max atom move = 1 2.26663e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54869 | 0.54869 | 0.54869 | 0.0 | 82.33 Neigh | 0.033664 | 0.033664 | 0.033664 | 0.0 | 5.05 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 3.20 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.11 Other | | 0.06183 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 1616852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616852 -388.71356 -388.71356 188.88192 54.659188 23.091434 488.89514 -388.71356 0 1616900 -388.71933 -388.71933 -11.042461 5.4729812 -23.587061 -15.013302 -388.71933 0 1617000 -388.71957 -388.71957 -1.3803144 -0.033719387 -2.2997422 -1.8074815 -388.71957 0 1617100 -388.71958 -388.71958 -1.2145619 0.067379443 -2.1178836 -1.5931816 -388.71958 0 1617200 -388.71958 -388.71958 -0.3618669 0.04762939 -0.66230513 -0.47092496 -388.71958 0 1617300 -388.71958 -388.71958 -0.066735114 -0.11249744 -0.0083917439 -0.079316162 -388.71958 0 1617400 -388.71958 -388.71958 -5.6827368e-05 0.00010934373 -0.00089093666 0.00061111082 -388.71958 0 1617500 -388.71958 -388.71958 -0.0002224097 -0.00018059697 -0.00027166999 -0.00021496214 -388.71958 0 1617528 -388.71958 -388.71958 -2.117029e-05 8.1658704e-06 -4.0996784e-05 -3.0679957e-05 -388.71958 0 Loop time of 0.534542 on 1 procs for 676 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 = -388.71355964 -388.719576238 -388.719576238 Force two-norm initial, final = 0.632729 6.30226e-08 Force max component initial, final = 0.590148 4.952e-08 Final line search alpha, max atom move = 1 4.952e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44159 | 0.44159 | 0.44159 | 0.0 | 82.61 Neigh | 0.023967 | 0.023967 | 0.023967 | 0.0 | 4.48 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 3.23 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.12 Other | | 0.05097 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1617528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617528 -388.65657 -388.65657 242.84752 181.43387 49.445922 497.66276 -388.65657 0 1617600 -388.66368 -388.66368 -2.8704822 -7.0100309 -8.0257104 6.4242947 -388.66368 0 1617700 -388.66393 -388.66393 0.00068244387 -0.0779902 0.10401892 -0.023981386 -388.66393 0 1617800 -388.66393 -388.66393 -0.42537046 -1.9193237 -0.098688192 0.7419005 -388.66393 0 1617900 -388.66393 -388.66393 -0.039334433 0.42161851 -0.23051811 -0.3091037 -388.66393 0 1618000 -388.66393 -388.66393 -0.0051584954 0.002277897 -0.018543589 0.00079020558 -388.66393 0 1618100 -388.66393 -388.66393 -0.00094608982 -0.00092713072 -0.0020035812 9.2442457e-05 -388.66393 0 1618200 -388.66393 -388.66393 -4.0497923e-05 -3.3954837e-05 -4.8995534e-05 -3.8543397e-05 -388.66393 0 1618300 -388.66393 -388.66393 8.358346e-08 2.0847375e-07 -2.5050142e-08 6.7326768e-08 -388.66393 0 1618399 -388.66393 -388.66393 -4.1535749e-10 -3.5366421e-09 -1.2656854e-09 3.556255e-09 -388.66393 0 Loop time of 0.712837 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656568545 -388.663932494 -388.663932494 Force two-norm initial, final = 0.674948 1.06631e-11 Force max component initial, final = 0.601121 4.29547e-12 Final line search alpha, max atom move = 1 4.29547e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5677 | 0.5677 | 0.5677 | 0.0 | 79.64 Neigh | 0.054483 | 0.054483 | 0.054483 | 0.0 | 7.64 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 3.34 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.11 Other | | 0.06589 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 134 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 : 1618399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618399 -388.62353 -388.62353 247.55292 263.75241 53.833253 425.07309 -388.62353 0 1618400 -388.62363 -388.62363 -94.969316 -87.926594 -220.84841 23.867054 -388.62363 0 1618500 -388.63104 -388.63104 2.3074307 -2.9828285 1.4530372 8.4520833 -388.63104 0 1618600 -388.6311 -388.6311 3.345933 3.5876446 1.8944988 4.5556557 -388.6311 0 1618700 -388.63111 -388.63111 0.00071226934 -0.10084783 -0.19802875 0.30101339 -388.63111 0 1618800 -388.63111 -388.63111 0.0013051427 0.0024816926 1.5883134e-05 0.0014178523 -388.63111 0 1618900 -388.63111 -388.63111 9.8363605e-05 0.00074773344 6.5585386e-05 -0.00051822801 -388.63111 0 1618905 -388.63111 -388.63111 -2.0087541e-05 -6.8419177e-05 0.00013627108 -0.00012811452 -388.63111 0 Loop time of 0.416174 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623530209 -388.631112949 -388.631112949 Force two-norm initial, final = 0.631946 4.32444e-07 Force max component initial, final = 0.513931 1.64977e-07 Final line search alpha, max atom move = 1 1.64977e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32644 | 0.32644 | 0.32644 | 0.0 | 78.44 Neigh | 0.037852 | 0.037852 | 0.037852 | 0.0 | 9.10 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 3.40 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.03714 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1618905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618905 -388.6125 -388.6125 225.87308 316.73426 44.348248 316.53673 -388.6125 0 1619000 -388.61667 -388.61667 25.592901 23.891069 4.9615033 47.92613 -388.61667 0 1619100 -388.61672 -388.61672 0.69171003 0.81294113 1.7241517 -0.46196271 -388.61672 0 1619200 -388.61672 -388.61672 -0.96389635 -0.70691532 -1.0995212 -1.0852526 -388.61672 0 1619300 -388.61672 -388.61672 -0.90348967 -1.9264756 -0.55398932 -0.23000413 -388.61672 0 1619400 -388.61672 -388.61672 0.0019142988 0.011865515 -0.0046412326 -0.0014813857 -388.61672 0 1619500 -388.61672 -388.61672 0.00018979147 0.00017573538 0.00021385957 0.00017977947 -388.61672 0 1619600 -388.61672 -388.61672 2.9661533e-06 3.0086125e-06 2.9221058e-06 2.9677416e-06 -388.61672 0 1619700 -388.61672 -388.61672 2.5423408e-08 1.3394393e-08 5.21705e-08 1.0705331e-08 -388.61672 0 1619800 -388.61672 -388.61672 6.7625109e-09 1.0868295e-08 -1.0785185e-08 2.0204423e-08 -388.61672 0 1619900 -388.61672 -388.61672 -3.7364947e-09 -4.0442981e-09 -2.4049391e-09 -4.7602469e-09 -388.61672 0 1619993 -388.61672 -388.61672 -1.2850424e-10 -1.0486127e-10 1.6383231e-09 -1.9189745e-09 -388.61672 0 Loop time of 0.863909 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612497138 -388.616724771 -388.616724771 Force two-norm initial, final = 0.559159 3.32582e-12 Force max component initial, final = 0.383391 2.32296e-12 Final line search alpha, max atom move = 1 2.32296e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70531 | 0.70531 | 0.70531 | 0.0 | 81.64 Neigh | 0.047698 | 0.047698 | 0.047698 | 0.0 | 5.52 Comm | 0.028158 | 0.028158 | 0.028158 | 0.0 | 3.26 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.12 Other | | 0.08152 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15407 Ave neighs/atom = 132.819 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 : 1619993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619993 -388.60952 -388.60952 166.28427 283.37966 23.194176 192.27898 -388.60952 0 1620000 -388.61018 -388.61018 8.5425262 39.251059 -51.312696 37.689216 -388.61018 0 1620100 -388.61112 -388.61112 -10.174322 -9.8874805 -5.7480683 -14.887417 -388.61112 0 1620200 -388.61113 -388.61113 0.3238718 0.12552397 -0.04357793 0.88966937 -388.61113 0 1620300 -388.61113 -388.61113 0.6255982 0.69138615 0.72180553 0.46360292 -388.61113 0 1620400 -388.61113 -388.61113 -0.41560484 -0.3690611 -0.48935703 -0.3883964 -388.61113 0 1620500 -388.61113 -388.61113 -0.021639745 -0.016335712 -0.034072489 -0.014511034 -388.61113 0 1620600 -388.61113 -388.61113 -0.0033250947 -0.0028911489 -0.0035802133 -0.0035039219 -388.61113 0 1620700 -388.61113 -388.61113 -1.7787896e-06 -2.914658e-06 -6.7439955e-07 -1.7473114e-06 -388.61113 0 1620800 -388.61113 -388.61113 -3.5964099e-08 -9.9540641e-07 7.1147204e-07 1.7604207e-07 -388.61113 0 1620869 -388.61113 -388.61113 -1.5319621e-09 8.3026129e-10 -9.7714528e-09 4.3453052e-09 -388.61113 0 Loop time of 0.703077 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609518957 -388.611133997 -388.611133997 Force two-norm initial, final = 0.422745 1.83083e-11 Force max component initial, final = 0.343318 1.18472e-11 Final line search alpha, max atom move = 1 1.18472e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57808 | 0.57808 | 0.57808 | 0.0 | 82.22 Neigh | 0.033877 | 0.033877 | 0.033877 | 0.0 | 4.82 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 3.25 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.12 Other | | 0.06721 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 79 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 : 1620869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620869 -388.60929 -388.60929 88.433986 168.65849 5.3401059 91.303367 -388.60929 0 1620900 -388.6096 -388.6096 1.2532794 16.794207 6.9571519 -19.991521 -388.6096 0 1621000 -388.60967 -388.60967 -0.35892531 -0.53970419 -1.4205894 0.8835177 -388.60967 0 1621100 -388.60967 -388.60967 -0.023851146 -0.0708546 -0.14293518 0.14223634 -388.60967 0 1621200 -388.60967 -388.60967 -0.15435454 -0.17740544 -0.14636897 -0.1392892 -388.60967 0 1621300 -388.60967 -388.60967 0.00013177404 0.002538111 -0.0027822233 0.00063943445 -388.60967 0 1621400 -388.60967 -388.60967 -0.00058975846 0.00010327267 0.0007445173 -0.0026170654 -388.60967 0 1621500 -388.60967 -388.60967 -0.0010078891 -0.00094634476 -0.0010002644 -0.0010770582 -388.60967 0 1621600 -388.60967 -388.60967 -3.7965475e-06 -7.1712269e-06 -5.1567865e-07 -3.7027369e-06 -388.60967 0 1621700 -388.60967 -388.60967 1.7209534e-07 2.4607139e-07 1.1067691e-07 1.5953772e-07 -388.60967 0 1621800 -388.60967 -388.60967 2.0354118e-09 5.4546292e-09 3.6076789e-09 -2.9560727e-09 -388.60967 0 1621900 -388.60967 -388.60967 2.4378367e-09 5.8918721e-09 2.9630527e-09 -1.5414147e-09 -388.60967 0 1621962 -388.60967 -388.60967 5.585519e-10 5.0574506e-10 6.4558904e-10 5.2432159e-10 -388.60967 0 Loop time of 0.831908 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609289593 -388.609670016 -388.609670016 Force two-norm initial, final = 0.235359 1.37461e-12 Force max component initial, final = 0.204451 7.82912e-13 Final line search alpha, max atom move = 1 7.82912e-13 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70539 | 0.70539 | 0.70539 | 0.0 | 84.79 Neigh | 0.018416 | 0.018416 | 0.018416 | 0.0 | 2.21 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 3.13 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.12 Other | | 0.08087 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 1621962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621962 -388.60976 -388.60976 -11.604948 -5.0227228 -10.843518 -18.948603 -388.60976 0 1622000 -388.60977 -388.60977 6.8221433 7.866796 7.1078074 5.4918265 -388.60977 0 1622100 -388.60977 -388.60977 0.49689958 -0.4037838 0.94099307 0.95348946 -388.60977 0 1622200 -388.60977 -388.60977 0.38635211 0.22262707 0.6553477 0.28108155 -388.60977 0 1622300 -388.60977 -388.60977 0.28290262 0.30807184 0.11081666 0.42981936 -388.60977 0 1622400 -388.60977 -388.60977 0.0015791036 0.035189543 0.037779543 -0.068231775 -388.60977 0 1622500 -388.60977 -388.60977 -0.0001692967 -0.00017223062 -0.00084149895 0.00050583947 -388.60977 0 1622600 -388.60977 -388.60977 -4.6912899e-07 2.1119217e-06 1.5764457e-06 -5.0957544e-06 -388.60977 0 1622700 -388.60977 -388.60977 2.4424838e-08 -1.0065982e-07 1.5106066e-07 2.2873674e-08 -388.60977 0 1622800 -388.60977 -388.60977 1.6648511e-08 9.2201083e-08 -4.5976562e-09 -3.7657894e-08 -388.60977 0 1622860 -388.60977 -388.60977 -1.4982536e-09 -2.2088659e-09 4.5811413e-09 -6.8670361e-09 -388.60977 0 Loop time of 0.680808 on 1 procs for 898 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 = -388.609763372 -388.609770456 -388.609770456 Force two-norm initial, final = 0.0273542 1.24572e-11 Force max component initial, final = 0.0229766 8.32683e-12 Final line search alpha, max atom move = 1 8.32683e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58768 | 0.58768 | 0.58768 | 0.0 | 86.32 Neigh | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.29 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 3.24 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.06811 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1622860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622860 -388.6113 -388.6113 -108.01407 -173.61478 -26.572478 -123.85494 -388.6113 0 1622900 -388.61183 -388.61183 -10.654226 -10.695609 -9.8657781 -11.401291 -388.61183 0 1623000 -388.61192 -388.61192 0.27461659 2.3695999 -3.1505551 1.604805 -388.61192 0 1623100 -388.61193 -388.61193 0.01246795 -0.24172771 -0.29196258 0.57109414 -388.61193 0 1623200 -388.61193 -388.61193 -0.26096375 0.18122869 -0.15080638 -0.81331354 -388.61193 0 1623300 -388.61193 -388.61193 0.0031242177 0.032346656 -0.025320001 0.0023459984 -388.61193 0 1623400 -388.61193 -388.61193 0.0014069516 -0.012687264 -0.006197689 0.023105808 -388.61193 0 1623404 -388.61193 -388.61193 0.00071843479 0.0070440207 -0.0033470961 -0.0015416202 -388.61193 0 Loop time of 0.441962 on 1 procs for 544 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 = -388.611304648 -388.611925616 -388.611925616 Force two-norm initial, final = 0.263632 1.93552e-05 Force max component initial, final = 0.210512 8.53879e-06 Final line search alpha, max atom move = 1 8.53879e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35524 | 0.35524 | 0.35524 | 0.0 | 80.38 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 6.62 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 3.50 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.12 Other | | 0.04131 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1623404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623404 -388.6172 -388.6172 -170.14949 -266.23817 -45.926941 -198.28335 -388.6172 0 1623500 -388.619 -388.619 -11.538246 -9.0054309 -10.630647 -14.978659 -388.619 0 1623600 -388.61904 -388.61904 4.0343986 5.1431119 3.9373865 3.0226973 -388.61904 0 1623700 -388.61904 -388.61904 0.078596326 -0.027419809 0.16609342 0.097115368 -388.61904 0 1623800 -388.61904 -388.61904 0.82851015 1.2856835 0.76695599 0.43289092 -388.61904 0 1623900 -388.61904 -388.61904 -0.1007565 -0.094600975 -0.11591446 -0.091754072 -388.61904 0 1624000 -388.61904 -388.61904 0.034991454 0.033482561 0.040567494 0.030924305 -388.61904 0 1624100 -388.61904 -388.61904 -0.0066723065 -0.0067950414 -0.0068402149 -0.0063816633 -388.61904 0 1624200 -388.61904 -388.61904 7.4986874e-08 -1.7038935e-05 1.563583e-05 1.6280659e-06 -388.61904 0 1624300 -388.61904 -388.61904 -6.9248416e-08 -7.2985427e-08 -6.7266706e-08 -6.7493113e-08 -388.61904 0 1624343 -388.61904 -388.61904 -1.51507e-09 -2.0317393e-09 -3.9251367e-09 1.411666e-09 -388.61904 0 Loop time of 0.75052 on 1 procs for 939 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 = -388.617197216 -388.619038449 -388.619038449 Force two-norm initial, final = 0.412994 2.09526e-11 Force max component initial, final = 0.322691 5.0764e-12 Final line search alpha, max atom move = 1 5.0764e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61485 | 0.61485 | 0.61485 | 0.0 | 81.92 Neigh | 0.036485 | 0.036485 | 0.036485 | 0.0 | 4.86 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 3.43 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.12 Other | | 0.07238 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 1624343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624343 -388.6312 -388.6312 -184.8601 -251.49174 -66.033538 -237.05501 -388.6312 0 1624400 -388.63449 -388.63449 2.64245 4.0582424 1.8059706 2.0631372 -388.63449 0 1624500 -388.63473 -388.63473 -1.07518 -1.1705887 -0.63617859 -1.4187726 -388.63473 0 1624600 -388.63473 -388.63473 -0.086993145 -0.078538422 -0.2533555 0.070914488 -388.63473 0 1624700 -388.63473 -388.63473 0.00020636356 -0.0094059316 0.0081880935 0.0018369288 -388.63473 0 1624800 -388.63473 -388.63473 3.9361629e-06 -2.9359286e-05 -8.0489523e-05 0.0001216573 -388.63473 0 1624900 -388.63473 -388.63473 -8.7379221e-10 -4.6921416e-09 5.4972902e-09 -3.4265252e-09 -388.63473 0 1624963 -388.63473 -388.63473 2.979633e-08 2.3965365e-08 3.5727125e-08 2.9696499e-08 -388.63473 0 Loop time of 0.484983 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631198264 -388.6347285 -388.6347285 Force two-norm initial, final = 0.440066 6.36483e-11 Force max component initial, final = 0.304621 4.32355e-11 Final line search alpha, max atom move = 1 4.32355e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38736 | 0.38736 | 0.38736 | 0.0 | 79.87 Neigh | 0.036056 | 0.036056 | 0.036056 | 0.0 | 7.43 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 3.47 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.12 Other | | 0.04409 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1624963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624963 -388.66006 -388.66006 -203.36046 -202.42576 -85.109134 -322.54648 -388.66006 0 1625000 -388.66537 -388.66537 -131.13056 -89.640021 -124.41465 -179.33701 -388.66537 0 1625100 -388.6665 -388.6665 24.632015 57.055999 39.535011 -22.694964 -388.6665 0 1625200 -388.66674 -388.66674 5.7192298 19.465814 15.893661 -18.201786 -388.66674 0 1625300 -388.66679 -388.66679 2.3730979 5.2000193 6.1615396 -4.2422654 -388.66679 0 1625400 -388.6668 -388.6668 0.87641619 -1.6518711 2.2100274 2.0710923 -388.6668 0 1625500 -388.6668 -388.6668 -0.0024442495 0.0093247603 -0.010491263 -0.0061662457 -388.6668 0 1625600 -388.6668 -388.6668 -0.0043553662 -0.0053040991 -0.0027294522 -0.0050325474 -388.6668 0 1625620 -388.6668 -388.6668 -0.00010139559 -0.0001375251 -0.00010692523 -5.973643e-05 -388.6668 0 Loop time of 0.646096 on 1 procs for 657 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 = -388.660062488 -388.666796244 -388.666796244 Force two-norm initial, final = 0.495899 3.37202e-07 Force max component initial, final = 0.390356 1.66256e-07 Final line search alpha, max atom move = 1 1.66256e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41802 | 0.41802 | 0.41802 | 0.0 | 64.70 Neigh | 0.15242 | 0.15242 | 0.15242 | 0.0 | 23.59 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 4.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.04864 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 386 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625620 -388.71337 -388.71337 -240.19654 -166.93563 -85.301512 -468.35249 -388.71337 0 1625700 -388.72164 -388.72164 24.654069 -29.112804 17.775717 85.299293 -388.72164 0 1625800 -388.7225 -388.7225 -16.93639 -26.495526 -33.066457 8.7528121 -388.7225 0 1625900 -388.72274 -388.72274 -4.5449511 -12.417352 -8.9907779 7.7732769 -388.72274 0 1626000 -388.72277 -388.72277 -3.1742053 -0.59667446 -5.839727 -3.0862144 -388.72277 0 1626100 -388.72278 -388.72278 0.71537088 1.2772781 0.24837512 0.62045944 -388.72278 0 1626200 -388.72278 -388.72278 1.3909761 1.0663122 1.7477183 1.3588979 -388.72278 0 1626300 -388.72278 -388.72278 0.34766352 0.48816667 0.36012624 0.19469765 -388.72278 0 1626400 -388.72278 -388.72278 0.00070975043 0.0021480145 0.00020878608 -0.0002275493 -388.72278 0 1626500 -388.72278 -388.72278 1.4852058e-06 -1.8496787e-05 9.9886542e-06 1.296375e-05 -388.72278 0 1626600 -388.72278 -388.72278 3.0429263e-07 4.4836919e-07 1.8696691e-07 2.7754179e-07 -388.72278 0 1626700 -388.72278 -388.72278 -8.9444663e-08 -8.9445333e-08 -5.734965e-08 -1.2153901e-07 -388.72278 0 1626796 -388.72278 -388.72278 4.325538e-09 6.3288783e-09 1.5503081e-09 5.0974275e-09 -388.72278 0 Loop time of 1.10588 on 1 procs for 1176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.713374194 -388.722776059 -388.722776059 Force two-norm initial, final = 0.636187 1.23637e-11 Force max component initial, final = 0.566182 7.64161e-12 Final line search alpha, max atom move = 1 7.64161e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79454 | 0.79454 | 0.79454 | 0.0 | 71.85 Neigh | 0.17345 | 0.17345 | 0.17345 | 0.0 | 15.68 Comm | 0.041727 | 0.041727 | 0.041727 | 0.0 | 3.77 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.11 Other | | 0.09474 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 406 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626796 -388.79515 -388.79515 -260.29696 -87.980158 -68.303578 -624.60714 -388.79515 0 1626800 -388.7988 -388.7988 -243.51484 -482.75024 -553.63348 305.83919 -388.7988 0 1626900 -388.80411 -388.80411 3.567388 3.7720016 3.5230443 3.407118 -388.80411 0 1627000 -388.80418 -388.80418 6.4311738 5.913288 9.0797653 4.300468 -388.80418 0 1627100 -388.80419 -388.80419 0.25957106 0.23640959 -0.050871019 0.5931746 -388.80419 0 1627200 -388.80419 -388.80419 -0.0054138516 0.24596708 -0.029113626 -0.23309501 -388.80419 0 1627300 -388.80419 -388.80419 0.57670589 0.87163396 0.41869457 0.43978915 -388.80419 0 1627400 -388.80419 -388.80419 0.24913746 0.1348128 0.30928002 0.30331955 -388.80419 0 1627500 -388.80419 -388.80419 0.050102584 -0.070760151 -0.43023774 0.65130565 -388.80419 0 1627600 -388.80419 -388.80419 0.0077653448 -0.024727058 0.013102517 0.034920575 -388.80419 0 1627700 -388.80419 -388.80419 8.1975742e-05 -0.00082581613 0.00026717426 0.0008045691 -388.80419 0 1627800 -388.80419 -388.80419 1.4382133e-05 -7.9517557e-06 2.042066e-05 3.0677495e-05 -388.80419 0 1627900 -388.80419 -388.80419 -1.2678079e-08 2.4716876e-08 2.862325e-08 -9.1374362e-08 -388.80419 0 1628000 -388.80419 -388.80419 7.8661418e-09 7.7607968e-09 7.7421752e-09 8.0954532e-09 -388.80419 0 1628050 -388.80419 -388.80419 2.4355659e-09 2.3448975e-09 3.309624e-09 1.6521763e-09 -388.80419 0 Loop time of 0.98047 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795153366 -388.804189599 -388.804189599 Force two-norm initial, final = 0.795885 6.04464e-12 Force max component initial, final = 0.754203 3.99263e-12 Final line search alpha, max atom move = 1 3.99263e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8061 | 0.8061 | 0.8061 | 0.0 | 82.22 Neigh | 0.046384 | 0.046384 | 0.046384 | 0.0 | 4.73 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 3.41 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.11 Other | | 0.09321 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628050 -388.8964 -388.8964 -254.13331 -36.598275 -47.354565 -678.44708 -388.8964 0 1628100 -388.90421 -388.90421 76.13254 91.937985 64.693552 71.766082 -388.90421 0 1628200 -388.90461 -388.90461 0.5281344 0.7698038 1.3887244 -0.57412499 -388.90461 0 1628300 -388.90462 -388.90462 -0.22821974 0.20354637 -0.35168731 -0.5365183 -388.90462 0 1628400 -388.90462 -388.90462 -0.023485563 -0.020735631 -0.027928754 -0.021792304 -388.90462 0 1628500 -388.90462 -388.90462 -0.00012892172 0.00015991499 0.00021948889 -0.00076616903 -388.90462 0 1628522 -388.90462 -388.90462 -0.0063164081 0.0097158581 -0.017073116 -0.011591966 -388.90462 0 Loop time of 0.394383 on 1 procs for 472 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 = -388.896404917 -388.904620651 -388.904620651 Force two-norm initial, final = 0.854691 2.76577e-05 Force max component initial, final = 0.818494 2.05829e-05 Final line search alpha, max atom move = 1 2.05829e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30069 | 0.30069 | 0.30069 | 0.0 | 76.24 Neigh | 0.044358 | 0.044358 | 0.044358 | 0.0 | 11.25 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 3.66 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.03436 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1628522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628522 -389.00947 -389.00947 -251.31359 -26.115172 -43.908635 -683.91695 -389.00947 0 1628600 -389.01707 -389.01707 -29.804745 5.6139861 -54.046208 -40.982013 -389.01707 0 1628700 -389.01715 -389.01715 0.32511707 -1.7327608 1.4360842 1.2720279 -389.01715 0 1628800 -389.01715 -389.01715 -0.85966824 -0.88009525 -1.1347267 -0.56418282 -389.01715 0 1628900 -389.01715 -389.01715 -0.0014357161 -0.13123248 0.035090837 0.091834494 -389.01715 0 1629000 -389.01715 -389.01715 5.3593703e-05 0.00063010722 0.00062654079 -0.0010958669 -389.01715 0 1629100 -389.01715 -389.01715 0.0001029579 5.4730226e-05 6.1006562e-05 0.00019313691 -389.01715 0 1629200 -389.01715 -389.01715 -1.4264632e-07 -1.070362e-06 -2.377567e-07 8.8017976e-07 -389.01715 0 1629300 -389.01715 -389.01715 6.7098507e-07 7.6160283e-07 6.2766161e-07 6.2369077e-07 -389.01715 0 1629400 -389.01715 -389.01715 -5.7669825e-10 -1.3228022e-09 -1.2178907e-09 8.1059812e-10 -389.01715 0 1629401 -389.01715 -389.01715 1.0509899e-08 4.7533038e-09 7.0298195e-09 1.9746574e-08 -389.01715 0 Loop time of 0.711769 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 = -389.009470946 -389.017146618 -389.017146618 Force two-norm initial, final = 0.86451 2.60333e-11 Force max component initial, final = 0.824544 2.38138e-11 Final line search alpha, max atom move = 1 2.38138e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5774 | 0.5774 | 0.5774 | 0.0 | 81.12 Neigh | 0.04169 | 0.04169 | 0.04169 | 0.0 | 5.86 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.32 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.12 Other | | 0.06807 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1629401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629401 -389.1281 -389.1281 -249.05482 -23.959742 -48.977615 -674.22711 -389.1281 0 1629500 -389.13546 -389.13546 -0.32409372 -1.9189389 2.1598232 -1.2131654 -389.13546 0 1629600 -389.13547 -389.13547 -0.42175909 -0.065665307 -1.6301296 0.43051762 -389.13547 0 1629700 -389.13547 -389.13547 0.013575206 -0.0040123853 -0.010492172 0.055230177 -389.13547 0 1629800 -389.13547 -389.13547 0.00019351661 0.00034442238 5.7811542e-05 0.00017831591 -389.13547 0 1629900 -389.13547 -389.13547 1.2036098e-08 4.1956066e-09 1.320916e-08 1.8703526e-08 -389.13547 0 1630000 -389.13547 -389.13547 -6.9674944e-09 -8.1160365e-09 -5.6998834e-09 -7.0865634e-09 -389.13547 0 1630038 -389.13547 -389.13547 1.9105014e-09 1.304243e-09 1.3752512e-09 3.0520101e-09 -389.13547 0 Loop time of 0.503883 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.128095859 -389.135466548 -389.135466548 Force two-norm initial, final = 0.857652 6.20981e-12 Force max component initial, final = 0.812436 3.67871e-12 Final line search alpha, max atom move = 1 3.67871e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40358 | 0.40358 | 0.40358 | 0.0 | 80.09 Neigh | 0.035557 | 0.035557 | 0.035557 | 0.0 | 7.06 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 3.37 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04707 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1630038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630038 -389.24447 -389.24447 -227.34938 -30.886972 -41.272233 -609.88893 -389.24447 0 1630100 -389.25061 -389.25061 -1.2571075 -1.2119396 -0.1119839 -2.447399 -389.25061 0 1630200 -389.25065 -389.25065 1.3476406 1.324998 1.6328394 1.0850844 -389.25065 0 1630300 -389.25065 -389.25065 -0.014658786 -0.044643659 -0.054169211 0.054836513 -389.25065 0 1630400 -389.25065 -389.25065 0.0014397137 0.0012762318 0.0016428385 0.001400071 -389.25065 0 1630500 -389.25065 -389.25065 7.5500608e-05 5.974997e-05 4.7960335e-05 0.00011879152 -389.25065 0 1630600 -389.25065 -389.25065 4.8716703e-08 2.2747447e-07 -1.0460628e-07 2.3281929e-08 -389.25065 0 1630665 -389.25065 -389.25065 -2.675523e-09 -3.4961912e-09 -1.5338938e-09 -2.996484e-09 -389.25065 0 Loop time of 0.502751 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244474916 -389.250654164 -389.250654164 Force two-norm initial, final = 0.780389 6.53873e-12 Force max component initial, final = 0.734599 4.20854e-12 Final line search alpha, max atom move = 1 4.20854e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41102 | 0.41102 | 0.41102 | 0.0 | 81.75 Neigh | 0.025842 | 0.025842 | 0.025842 | 0.0 | 5.14 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 3.29 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.04861 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630665 -389.34994 -389.34994 -239.76028 -108.54215 -37.413483 -573.32519 -389.34994 0 1630700 -389.35528 -389.35528 -16.200054 -18.354161 -13.928653 -16.317348 -389.35528 0 1630800 -389.35549 -389.35549 -2.4627599 -7.479514 2.0234672 -1.9322328 -389.35549 0 1630900 -389.35551 -389.35551 -0.67374478 0.98877921 2.6865807 -5.6965942 -389.35551 0 1631000 -389.35552 -389.35552 -1.8085191 -2.1200217 -1.2425184 -2.0630171 -389.35552 0 1631100 -389.35552 -389.35552 0.038624966 0.036768573 0.030516686 0.048589639 -389.35552 0 1631200 -389.35552 -389.35552 -0.0020121036 -0.0018147623 -0.0019237797 -0.0022977688 -389.35552 0 1631300 -389.35552 -389.35552 -0.0005707812 -0.00062911011 -0.00041499384 -0.00066823965 -389.35552 0 1631400 -389.35552 -389.35552 1.023253e-08 -1.4645658e-08 1.2338321e-06 -1.1884888e-06 -389.35552 0 1631500 -389.35552 -389.35552 -4.3217298e-09 -4.2811374e-09 -3.0375374e-09 -5.6465146e-09 -389.35552 0 1631576 -389.35552 -389.35552 1.3490425e-10 -1.3563086e-10 3.6425698e-10 1.7608664e-10 -389.35552 0 Loop time of 0.741776 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349943464 -389.355519503 -389.355519503 Force two-norm initial, final = 0.745058 3.01161e-12 Force max component initial, final = 0.690327 9.40692e-13 Final line search alpha, max atom move = 1 9.40692e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59949 | 0.59949 | 0.59949 | 0.0 | 80.82 Neigh | 0.046184 | 0.046184 | 0.046184 | 0.0 | 6.23 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 3.30 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.13 Other | | 0.07047 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1631576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631576 -389.44048 -389.44048 -226.54476 -160.64676 -15.884457 -503.10305 -389.44048 0 1631600 -389.4445 -389.4445 -1.225963 -5.0152042 5.8101249 -4.4728098 -389.4445 0 1631700 -389.44479 -389.44479 0.17932602 1.1576381 0.67172342 -1.2913835 -389.44479 0 1631800 -389.44479 -389.44479 0.75119337 1.4260419 0.99020829 -0.16267011 -389.44479 0 1631900 -389.44479 -389.44479 1.1230809 0.59587119 1.0406688 1.7327027 -389.44479 0 1632000 -389.44479 -389.44479 -0.028002331 0.097347921 -0.096214693 -0.085140221 -389.44479 0 1632100 -389.44479 -389.44479 -0.22742483 -0.27508112 -0.20561718 -0.2015762 -389.44479 0 1632200 -389.44479 -389.44479 -0.057426789 -0.10282166 -0.024119745 -0.045338966 -389.44479 0 1632300 -389.44479 -389.44479 0.029358888 -0.03121666 0.068421185 0.05087214 -389.44479 0 1632400 -389.44479 -389.44479 0.000150026 0.00014440963 0.00015400232 0.00015166604 -389.44479 0 1632500 -389.44479 -389.44479 -9.0958126e-10 -2.3500993e-09 -2.1229035e-08 2.0850391e-08 -389.44479 0 1632579 -389.44479 -389.44479 6.8480321e-09 9.5384633e-09 3.3949306e-09 7.6107026e-09 -389.44479 0 Loop time of 0.771429 on 1 procs for 1003 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440475165 -389.444790164 -389.444790164 Force two-norm initial, final = 0.671661 1.91381e-11 Force max component initial, final = 0.60557 1.1477e-11 Final line search alpha, max atom move = 1 1.1477e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6435 | 0.6435 | 0.6435 | 0.0 | 83.42 Neigh | 0.026817 | 0.026817 | 0.026817 | 0.0 | 3.48 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 3.21 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.13 Other | | 0.07514 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1632579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632579 -389.50981 -389.50981 -156.14922 -166.1184 32.769031 -335.09828 -389.50981 0 1632600 -389.51191 -389.51191 9.2796497 20.660355 -2.4050847 9.583679 -389.51191 0 1632700 -389.51205 -389.51205 -3.189979 -5.7440707 -6.186741 2.3608748 -389.51205 0 1632800 -389.51206 -389.51206 -0.88361099 -0.83632701 -0.84590373 -0.96860224 -389.51206 0 1632900 -389.51206 -389.51206 0.024801687 0.067117972 0.041209881 -0.033922792 -389.51206 0 1633000 -389.51206 -389.51206 -0.0035250902 -0.0030731958 -0.0070473978 -0.00045467702 -389.51206 0 1633100 -389.51206 -389.51206 0.00016246252 6.6362588e-05 0.00035205369 6.8971287e-05 -389.51206 0 1633200 -389.51206 -389.51206 5.9986567e-07 -1.2360482e-06 -1.4203427e-05 1.7239072e-05 -389.51206 0 1633300 -389.51206 -389.51206 1.5617223e-07 1.5046402e-07 1.8598804e-07 1.3206465e-07 -389.51206 0 1633400 -389.51206 -389.51206 1.552089e-09 -8.0897007e-09 1.0895858e-08 1.85011e-09 -389.51206 0 1633447 -389.51206 -389.51206 1.2949643e-09 4.273738e-09 -2.461634e-09 2.0727888e-09 -389.51206 0 Loop time of 0.656158 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 = -389.509813602 -389.512057172 -389.512057172 Force two-norm initial, final = 0.479082 6.63407e-12 Force max component initial, final = 0.403227 5.14186e-12 Final line search alpha, max atom move = 1 5.14186e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54034 | 0.54034 | 0.54034 | 0.0 | 82.35 Neigh | 0.031931 | 0.031931 | 0.031931 | 0.0 | 4.87 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 3.24 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06164 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1633447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633447 -389.55331 -389.55331 -78.149334 -146.78445 65.716747 -153.3803 -389.55331 0 1633500 -389.55402 -389.55402 -0.15740663 -0.14610491 0.33823357 -0.66434856 -389.55402 0 1633600 -389.55403 -389.55403 -0.49250983 -0.4886737 0.17908908 -1.1679449 -389.55403 0 1633700 -389.55403 -389.55403 0.11543575 0.25117751 0.30789644 -0.21276668 -389.55403 0 1633800 -389.55403 -389.55403 -0.00020563771 -0.045933412 -0.018842386 0.064158885 -389.55403 0 1633900 -389.55403 -389.55403 -0.00028762516 7.0108959e-05 -0.00058212322 -0.00035086122 -389.55403 0 1634000 -389.55403 -389.55403 1.010679e-05 1.0082464e-05 9.9387245e-06 1.0299181e-05 -389.55403 0 1634100 -389.55403 -389.55403 -6.1776463e-10 -3.8304297e-08 1.1010549e-08 2.5440454e-08 -389.55403 0 1634175 -389.55403 -389.55403 -2.9513373e-08 -7.2086032e-09 -4.3275681e-08 -3.8055835e-08 -389.55403 0 Loop time of 0.564587 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553312164 -389.554028573 -389.554028573 Force two-norm initial, final = 0.282536 7.12781e-11 Force max component initial, final = 0.184527 5.20487e-11 Final line search alpha, max atom move = 1 5.20487e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48066 | 0.48066 | 0.48066 | 0.0 | 85.13 Neigh | 0.0081885 | 0.0081885 | 0.0081885 | 0.0 | 1.45 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 3.19 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.12 Other | | 0.05687 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1634175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634175 -389.57213 -389.57213 6.834675 -79.823861 84.121224 16.206662 -389.57213 0 1634200 -389.57217 -389.57217 -0.88413754 -0.7270386 -0.49732276 -1.4280513 -389.57217 0 1634300 -389.57217 -389.57217 0.057143891 -0.094226998 0.25647931 0.0091793567 -389.57217 0 1634400 -389.57217 -389.57217 -0.072547948 -0.13905241 -0.046743082 -0.03184835 -389.57217 0 1634500 -389.57217 -389.57217 -0.0060769754 -0.008386151 -0.0030920246 -0.0067527506 -389.57217 0 1634600 -389.57217 -389.57217 9.0610881e-08 -8.3037117e-07 -4.5276348e-07 1.5549673e-06 -389.57217 0 1634613 -389.57217 -389.57217 -2.0551037e-07 -2.5928861e-07 -2.3790649e-07 -1.1933599e-07 -389.57217 0 Loop time of 0.310509 on 1 procs for 438 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 = -389.572133349 -389.572173291 -389.572173291 Force two-norm initial, final = 0.142444 1.67177e-09 Force max component initial, final = 0.101193 3.6066e-10 Final line search alpha, max atom move = 1 3.6066e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26947 | 0.26947 | 0.26947 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009546 | 0.009546 | 0.009546 | 0.0 | 3.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.03099 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1634613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634613 -389.56864 -389.56864 66.439046 -25.960957 100.85465 124.42345 -389.56864 0 1634700 -389.56879 -389.56879 0.066873804 0.21674787 -0.71911814 0.70299168 -389.56879 0 1634800 -389.5688 -389.5688 0.19894293 0.23946746 0.15809711 0.19926421 -389.5688 0 1634900 -389.5688 -389.5688 -0.0090680717 0.1073396 -0.072075205 -0.062468608 -389.5688 0 1635000 -389.5688 -389.5688 0.00030599499 -0.017776329 0.0088924373 0.0098018763 -389.5688 0 1635100 -389.5688 -389.5688 0.00015003938 0.00026326068 6.5465529e-05 0.00012139191 -389.5688 0 1635200 -389.5688 -389.5688 1.1169052e-09 1.739026e-08 -1.561604e-08 1.5764951e-09 -389.5688 0 1635207 -389.5688 -389.5688 8.2639428e-09 3.8797212e-07 -3.8641115e-07 2.3230859e-08 -389.5688 0 Loop time of 0.448513 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568642066 -389.568795097 -389.568795097 Force two-norm initial, final = 0.198308 6.71569e-10 Force max component initial, final = 0.149675 4.66803e-10 Final line search alpha, max atom move = 1 4.66803e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37819 | 0.37819 | 0.37819 | 0.0 | 84.32 Neigh | 0.010284 | 0.010284 | 0.010284 | 0.0 | 2.29 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 3.30 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.04455 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1635207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635207 -389.54556 -389.54556 92.47027 0.30059129 101.27522 175.835 -389.54556 0 1635300 -389.54601 -389.54601 -0.01315916 -0.11175 0.14301507 -0.070742549 -389.54601 0 1635400 -389.54601 -389.54601 -0.016803387 -0.012957525 -0.04695741 0.0095047745 -389.54601 0 1635500 -389.54601 -389.54601 0.0021078202 0.0029912212 0.0027860249 0.00054621448 -389.54601 0 1635600 -389.54601 -389.54601 6.9993432e-05 0.00063535688 -0.0007142704 0.00028889381 -389.54601 0 1635700 -389.54601 -389.54601 -9.2340241e-08 -2.1066514e-07 -4.0646998e-07 3.401144e-07 -389.54601 0 1635720 -389.54601 -389.54601 -6.7937037e-11 2.229563e-08 1.0178639e-08 -3.267808e-08 -389.54601 0 Loop time of 0.395866 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545563508 -389.546014262 -389.546014262 Force two-norm initial, final = 0.254754 5.1071e-11 Force max component initial, final = 0.211537 3.93118e-11 Final line search alpha, max atom move = 1 3.93118e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33378 | 0.33378 | 0.33378 | 0.0 | 84.32 Neigh | 0.0095456 | 0.0095456 | 0.0095456 | 0.0 | 2.41 Comm | 0.012538 | 0.012538 | 0.012538 | 0.0 | 3.17 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.03942 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1635720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635720 -389.50791 -389.50791 61.299919 -47.070856 89.633338 141.33728 -389.50791 0 1635800 -389.50841 -389.50841 -0.33824457 -0.32962679 0.24236017 -0.92746707 -389.50841 0 1635900 -389.50841 -389.50841 -0.066905948 0.047943333 0.089123415 -0.33778459 -389.50841 0 1635929 -389.50841 -389.50841 -0.12984554 -0.12901731 -0.14254057 -0.11797873 -389.50841 0 Loop time of 0.163864 on 1 procs for 209 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.50791144 -389.508410301 -389.508410301 Force two-norm initial, final = 0.22539 0.000275879 Force max component initial, final = 0.170052 0.000171499 Final line search alpha, max atom move = 1 0.000171499 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13535 | 0.13535 | 0.13535 | 0.0 | 82.60 Neigh | 0.0071204 | 0.0071204 | 0.0071204 | 0.0 | 4.35 Comm | 0.0053165 | 0.0053165 | 0.0053165 | 0.0 | 3.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.13 Other | | 0.01582 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635929 -389.53918 -389.53918 -87.678385 -19.318992 -65.477429 -178.23873 -389.53918 0 1636000 -389.53975 -389.53975 12.35572 13.430566 13.835719 9.8008751 -389.53975 0 1636100 -389.53976 -389.53976 -2.0189333 -3.5529492 -3.7962784 1.2924277 -389.53976 0 1636200 -389.53976 -389.53976 -0.052256501 -0.17468994 -0.19530746 0.2132279 -389.53976 0 1636300 -389.53976 -389.53976 0.046869894 0.048109577 0.047670558 0.044829547 -389.53976 0 1636318 -389.53976 -389.53976 0.0041022938 -0.030926289 0.055538698 -0.012305527 -389.53976 0 Loop time of 0.33768 on 1 procs for 389 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 = -389.539176097 -389.53975743 -389.53975743 Force two-norm initial, final = 0.244407 7.8597e-05 Force max component initial, final = 0.214465 6.68191e-05 Final line search alpha, max atom move = 1 6.68191e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25107 | 0.25107 | 0.25107 | 0.0 | 74.35 Neigh | 0.044582 | 0.044582 | 0.044582 | 0.0 | 13.20 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 3.56 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.11 Other | | 0.02956 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 100 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 : 1636318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636318 -389.4961 -389.4961 30.056264 -74.077181 91.222179 73.023796 -389.4961 0 1636400 -389.49648 -389.49648 3.7271963 0.96414819 7.3319779 2.8854627 -389.49648 0 1636500 -389.49648 -389.49648 0.20034916 0.59840673 0.070847866 -0.068207106 -389.49648 0 1636600 -389.49648 -389.49648 0.015776249 0.023950262 0.00731555 0.016062935 -389.49648 0 1636700 -389.49648 -389.49648 0.015674553 0.029902942 0.018350471 -0.0012297527 -389.49648 0 1636800 -389.49648 -389.49648 0.00012734692 0.00012317255 0.0001269391 0.0001319291 -389.49648 0 1636900 -389.49648 -389.49648 1.6543599e-05 1.6018767e-05 2.3975892e-05 9.6361383e-06 -389.49648 0 1636938 -389.49648 -389.49648 1.4407098e-07 -4.0843254e-07 7.0173011e-07 1.3891538e-07 -389.49648 0 Loop time of 0.461716 on 1 procs for 620 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 = -389.49610408 -389.496480143 -389.496480143 Force two-norm initial, final = 0.1831 1.00054e-09 Force max component initial, final = 0.109751 8.44211e-10 Final line search alpha, max atom move = 1 8.44211e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39461 | 0.39461 | 0.39461 | 0.0 | 85.47 Neigh | 0.0061738 | 0.0061738 | 0.0061738 | 0.0 | 1.34 Comm | 0.014354 | 0.014354 | 0.014354 | 0.0 | 3.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.14 Other | | 0.0458 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636938 -389.45054 -389.45054 70.664217 7.5624689 90.994226 113.43596 -389.45054 0 1637000 -389.451 -389.451 0.3131743 -0.086833526 0.49338085 0.53297556 -389.451 0 1637100 -389.451 -389.451 0.054712727 -0.23461862 0.35304111 0.045715693 -389.451 0 1637200 -389.451 -389.451 0.073164038 0.17155036 -0.045021635 0.092963391 -389.451 0 1637300 -389.451 -389.451 4.2438751e-06 -3.1299467e-05 -3.3128451e-05 7.7159544e-05 -389.451 0 1637400 -389.451 -389.451 -8.5111061e-07 -1.8388842e-06 6.3165879e-07 -1.3461065e-06 -389.451 0 1637463 -389.451 -389.451 -6.5119628e-09 -4.0115995e-09 -5.8625586e-09 -9.6617303e-09 -389.451 0 Loop time of 0.388235 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450541532 -389.451004312 -389.451004312 Force two-norm initial, final = 0.193238 1.78202e-11 Force max component initial, final = 0.136482 1.16248e-11 Final line search alpha, max atom move = 1 1.16248e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32832 | 0.32832 | 0.32832 | 0.0 | 84.57 Neigh | 0.0091925 | 0.0091925 | 0.0091925 | 0.0 | 2.37 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 3.18 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.13 Other | | 0.03779 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1637463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637463 -389.40816 -389.40816 172.18183 181.9436 92.033748 242.56812 -389.40816 0 1637500 -389.40892 -389.40892 -0.37389854 -0.21013535 0.30180414 -1.2133644 -389.40892 0 1637600 -389.40896 -389.40896 0.047889843 0.36254518 -0.51645056 0.29757491 -389.40896 0 1637700 -389.40896 -389.40896 0.0087554455 0.047313292 0.11632482 -0.13737178 -389.40896 0 1637800 -389.40896 -389.40896 0.091800412 0.10486858 0.078085365 0.09244729 -389.40896 0 1637900 -389.40896 -389.40896 0.0021988351 0.002427072 0.0017758158 0.0023936175 -389.40896 0 1638000 -389.40896 -389.40896 -1.8528913e-06 -3.0766148e-07 -7.2399808e-06 1.9889683e-06 -389.40896 0 1638100 -389.40896 -389.40896 -3.2444826e-08 -2.5332563e-08 -2.6264656e-08 -4.5737258e-08 -389.40896 0 1638200 -389.40896 -389.40896 -2.6494192e-09 -2.6532823e-08 -1.6907163e-08 3.5491729e-08 -389.40896 0 1638202 -389.40896 -389.40896 1.2110446e-10 5.664107e-09 1.3845078e-09 -6.6853014e-09 -389.40896 0 Loop time of 0.578156 on 1 procs for 739 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 = -389.408161137 -389.408958332 -389.408958332 Force two-norm initial, final = 0.391957 1.44053e-11 Force max component initial, final = 0.291874 8.04464e-12 Final line search alpha, max atom move = 1 8.04464e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48535 | 0.48535 | 0.48535 | 0.0 | 83.95 Neigh | 0.017086 | 0.017086 | 0.017086 | 0.0 | 2.96 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 3.15 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.12 Other | | 0.05662 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1638202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638202 -389.37196 -389.37196 266.00054 321.18931 88.737596 388.07471 -389.37196 0 1638300 -389.37324 -389.37324 -2.4311357 -6.044478 1.0071105 -2.2560397 -389.37324 0 1638400 -389.37326 -389.37326 0.16469529 1.0568826 0.047957648 -0.61075437 -389.37326 0 1638500 -389.37326 -389.37326 -1.4039012 -2.0003329 -0.85308378 -1.3582869 -389.37326 0 1638600 -389.37326 -389.37326 0.12799003 0.087670442 0.02235451 0.27394513 -389.37326 0 1638646 -389.37326 -389.37326 0.11104224 0.10766465 0.14236867 0.083093417 -389.37326 0 Loop time of 0.370935 on 1 procs for 444 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 = -389.371964453 -389.373257997 -389.373257997 Force two-norm initial, final = 0.622978 0.000258959 Force max component initial, final = 0.46706 0.000171444 Final line search alpha, max atom move = 1 0.000171444 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2961 | 0.2961 | 0.2961 | 0.0 | 79.83 Neigh | 0.027005 | 0.027005 | 0.027005 | 0.0 | 7.28 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 3.36 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.12 Other | | 0.03483 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1638646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638646 -389.34321 -389.34321 276.07987 300.80309 69.764078 457.67244 -389.34321 0 1638700 -389.34455 -389.34455 -4.882515 -9.8052214 0.19694874 -5.0392723 -389.34455 0 1638800 -389.34461 -389.34461 -3.1172495 -2.4531624 -3.1364224 -3.7621636 -389.34461 0 1638900 -389.34461 -389.34461 -0.25990883 -0.62486839 -0.025567942 -0.12929016 -389.34461 0 1639000 -389.34461 -389.34461 -0.059875611 0.0072084545 -0.14759993 -0.039235355 -389.34461 0 1639100 -389.34461 -389.34461 0.00028275921 0.0023032307 0.0008520351 -0.0023069882 -389.34461 0 1639200 -389.34461 -389.34461 -1.3271715e-05 -4.5722187e-05 3.5323356e-06 2.3747056e-06 -389.34461 0 1639300 -389.34461 -389.34461 2.947161e-07 1.0425427e-06 2.5794639e-07 -4.1634078e-07 -389.34461 0 1639400 -389.34461 -389.34461 3.4032596e-08 -1.6144905e-08 4.4915153e-08 7.332754e-08 -389.34461 0 1639500 -389.34461 -389.34461 1.5539015e-09 -1.5257633e-09 1.5962936e-09 4.5911743e-09 -389.34461 0 1639548 -389.34461 -389.34461 -9.3220302e-10 -1.1151764e-09 -5.8110643e-10 -1.1003262e-09 -389.34461 0 Loop time of 0.677109 on 1 procs for 902 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 = -389.343211926 -389.344614149 -389.344614149 Force two-norm initial, final = 0.670086 2.93269e-12 Force max component initial, final = 0.55101 1.34276e-12 Final line search alpha, max atom move = 1 1.34276e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56991 | 0.56991 | 0.56991 | 0.0 | 84.17 Neigh | 0.019522 | 0.019522 | 0.019522 | 0.0 | 2.88 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 3.19 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06514 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1639548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639548 -389.32226 -389.32226 222.13243 178.82798 35.842504 451.7268 -389.32226 0 1639600 -389.32334 -389.32334 -17.920853 -18.911782 -6.5244211 -28.326356 -389.32334 0 1639700 -389.32341 -389.32341 -0.36311279 -0.13789806 1.220888 -2.1723283 -389.32341 0 1639800 -389.32342 -389.32342 -0.40903817 -1.6119465 -1.0612279 1.4460599 -389.32342 0 1639900 -389.32342 -389.32342 0.011433325 0.026842397 0.032077605 -0.024620027 -389.32342 0 1640000 -389.32342 -389.32342 0.12564313 0.15681456 0.17919311 0.040921722 -389.32342 0 1640100 -389.32342 -389.32342 0.00014712285 0.001807457 0.0030896136 -0.0044557021 -389.32342 0 1640200 -389.32342 -389.32342 -3.6502678e-05 -2.1153214e-05 -6.1937653e-06 -8.2161054e-05 -389.32342 0 1640300 -389.32342 -389.32342 3.5341863e-07 4.9961316e-07 2.9618494e-07 2.6445778e-07 -389.32342 0 1640316 -389.32342 -389.32342 5.0201051e-08 1.3588814e-06 -1.7024872e-06 4.9420897e-07 -389.32342 0 Loop time of 0.641909 on 1 procs for 768 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 = -389.32226391 -389.323416592 -389.323416592 Force two-norm initial, final = 0.590197 2.74801e-09 Force max component initial, final = 0.544044 2.0515e-09 Final line search alpha, max atom move = 1 2.0515e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49244 | 0.49244 | 0.49244 | 0.0 | 76.71 Neigh | 0.067305 | 0.067305 | 0.067305 | 0.0 | 10.49 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 3.52 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.11 Other | | 0.05867 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1640316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640316 -389.30802 -389.30802 136.12266 10.555682 0.21380757 397.59849 -389.30802 0 1640400 -389.30882 -389.30882 -1.9715053 -1.2013544 -4.8335232 0.12036165 -389.30882 0 1640500 -389.30882 -389.30882 0.62142513 0.66853207 0.45178529 0.74395803 -389.30882 0 1640600 -389.30883 -389.30883 0.28043367 0.28322275 0.14516452 0.41291374 -389.30883 0 1640700 -389.30883 -389.30883 0.030631788 0.015389126 0.034642582 0.041863655 -389.30883 0 1640800 -389.30883 -389.30883 0.0013436491 0.0014974733 0.0017067616 0.00082671246 -389.30883 0 1640900 -389.30883 -389.30883 -0.00016944114 -0.00024661259 -0.00028799878 2.6287943e-05 -389.30883 0 1641000 -389.30883 -389.30883 9.3710645e-07 9.2715763e-07 9.0557918e-07 9.7858254e-07 -389.30883 0 1641100 -389.30883 -389.30883 1.8975538e-09 1.97631e-09 4.1515444e-09 -4.3519301e-10 -389.30883 0 1641182 -389.30883 -389.30883 -5.4007835e-09 -8.6266279e-09 -6.1017924e-09 -1.4739302e-09 -389.30883 0 Loop time of 0.668181 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308021273 -389.308825214 -389.308825214 Force two-norm initial, final = 0.481248 1.34071e-11 Force max component initial, final = 0.478991 1.03957e-11 Final line search alpha, max atom move = 1 1.03957e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55134 | 0.55134 | 0.55134 | 0.0 | 82.51 Neigh | 0.031324 | 0.031324 | 0.031324 | 0.0 | 4.69 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.34 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.06222 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 76 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 : 1641182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641182 -389.29923 -389.29923 56.359145 -138.32325 -29.300049 336.70074 -389.29923 0 1641200 -389.29972 -389.29972 -25.434002 14.530446 -7.3712235 -83.461229 -389.29972 0 1641300 -389.29985 -389.29985 -0.89899452 -0.8810269 -1.0431051 -0.77285162 -389.29985 0 1641400 -389.29985 -389.29985 0.11867173 0.034522579 0.13249094 0.18900167 -389.29985 0 1641493 -389.29985 -389.29985 -0.00036960148 -0.00090948813 -0.00030613508 0.00010681878 -389.29985 0 Loop time of 0.265378 on 1 procs for 311 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 = -389.299233173 -389.299851899 -389.299851899 Force two-norm initial, final = 0.44193 2.84952e-06 Force max component initial, final = 0.4057 1.09627e-06 Final line search alpha, max atom move = 1 1.09627e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20531 | 0.20531 | 0.20531 | 0.0 | 77.37 Neigh | 0.026291 | 0.026291 | 0.026291 | 0.0 | 9.91 Comm | 0.0095837 | 0.0095837 | 0.0095837 | 0.0 | 3.61 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.12 Other | | 0.02382 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 69 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 : 1641493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641493 -389.296 -389.296 14.362115 -187.84622 -41.07019 272.00276 -389.296 0 1641500 -389.29623 -389.29623 -5.8264076 -9.0773996 -10.00816 1.6063372 -389.29623 0 1641600 -389.29646 -389.29646 -0.63414186 -0.77706458 -1.0053044 -0.12005664 -389.29646 0 1641700 -389.29647 -389.29647 0.056366675 0.044338501 0.061840357 0.062921167 -389.29647 0 1641800 -389.29647 -389.29647 0.0060001099 0.0064192419 0.0057593257 0.0058217621 -389.29647 0 1641900 -389.29647 -389.29647 3.1792279e-07 9.1304058e-05 -0.00015895045 6.8600161e-05 -389.29647 0 1642000 -389.29647 -389.29647 -3.5806536e-09 2.6974355e-09 -1.2411569e-08 -1.0278274e-09 -389.29647 0 1642100 -389.29647 -389.29647 -5.1555269e-10 -5.7727723e-09 -1.111872e-10 4.3373014e-09 -389.29647 0 1642150 -389.29647 -389.29647 -1.2865987e-09 -2.4369186e-09 7.1687532e-10 -2.1397527e-09 -389.29647 0 Loop time of 0.520952 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296000368 -389.296465126 -389.296465126 Force two-norm initial, final = 0.403483 4.16122e-12 Force max component initial, final = 0.327772 2.93763e-12 Final line search alpha, max atom move = 1 2.93763e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43249 | 0.43249 | 0.43249 | 0.0 | 83.02 Neigh | 0.02062 | 0.02062 | 0.02062 | 0.0 | 3.96 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 3.36 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.04958 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1642150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642150 -389.29966 -389.29966 -20.764895 -171.74729 -39.85231 149.30492 -389.29966 0 1642200 -389.29992 -389.29992 4.23916 3.9005237 5.5559432 3.2610133 -389.29992 0 1642300 -389.29992 -389.29992 0.43490146 -0.14168306 0.24675172 1.1996357 -389.29992 0 1642400 -389.29993 -389.29993 -0.0027080584 -0.067095173 0.11162843 -0.052657433 -389.29993 0 1642500 -389.29993 -389.29993 0.15440358 0.18791915 0.13208888 0.14320272 -389.29993 0 1642600 -389.29993 -389.29993 -0.0003665935 -0.00055082822 -0.00023061619 -0.0003183361 -389.29993 0 1642652 -389.29993 -389.29993 -6.3036384e-06 -1.9866319e-05 4.8003939e-05 -4.7048536e-05 -389.29993 0 Loop time of 0.392052 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299656149 -389.299925451 -389.299925451 Force two-norm initial, final = 0.283083 9.05077e-08 Force max component initial, final = 0.20697 5.78492e-08 Final line search alpha, max atom move = 1 5.78492e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32994 | 0.32994 | 0.32994 | 0.0 | 84.16 Neigh | 0.010502 | 0.010502 | 0.010502 | 0.0 | 2.68 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 3.32 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.13 Other | | 0.03797 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1642652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642652 -389.31031 -389.31031 -50.855902 -134.13795 -39.392867 20.963107 -389.31031 0 1642700 -389.31063 -389.31063 0.075946925 0.12806574 -0.0060515552 0.10582659 -389.31063 0 1642800 -389.31063 -389.31063 0.20622556 0.19008374 0.13240512 0.29618783 -389.31063 0 1642900 -389.31063 -389.31063 -0.0091543992 -0.003278408 -0.014582129 -0.009602661 -389.31063 0 1643000 -389.31063 -389.31063 0.0010528633 0.00052946205 0.0013313349 0.0012977928 -389.31063 0 1643100 -389.31063 -389.31063 4.8344455e-07 4.4989371e-07 5.6422821e-07 4.3621173e-07 -389.31063 0 1643200 -389.31063 -389.31063 -5.1666591e-09 -6.2534818e-09 -3.5195189e-09 -5.7269767e-09 -389.31063 0 1643300 -389.31063 -389.31063 1.6601986e-09 5.0478473e-10 -2.2216782e-10 4.6979788e-09 -389.31063 0 1643308 -389.31063 -389.31063 7.7806534e-11 -1.0973062e-10 -7.5973827e-11 4.1912404e-10 -389.31063 0 Loop time of 0.488706 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310305026 -389.310632397 -389.310632397 Force two-norm initial, final = 0.182231 1.64042e-12 Force max component initial, final = 0.161645 5.04992e-13 Final line search alpha, max atom move = 1 5.04992e-13 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41795 | 0.41795 | 0.41795 | 0.0 | 85.52 Neigh | 0.0064108 | 0.0064108 | 0.0064108 | 0.0 | 1.31 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 3.25 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.12 Other | | 0.04775 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1643308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643308 -389.32641 -389.32641 -69.447248 -113.42142 -39.414584 -55.505739 -389.32641 0 1643400 -389.32679 -389.32679 -1.446316 2.7131802 0.70695456 -7.7590828 -389.32679 0 1643500 -389.3268 -389.3268 -1.3127701 -1.2736526 -1.1433318 -1.5213258 -389.3268 0 1643600 -389.3268 -389.3268 -0.66511389 -0.79536322 -0.67317219 -0.52680626 -389.3268 0 1643700 -389.3268 -389.3268 0.032562097 0.015655099 0.06275211 0.019279083 -389.3268 0 1643800 -389.3268 -389.3268 0.00072822745 -0.001087167 0.0045426196 -0.0012707703 -389.3268 0 1643827 -389.3268 -389.3268 -7.6063333e-07 0.001312012 -0.00086033806 -0.00045395579 -389.3268 0 Loop time of 0.412623 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326410221 -389.326795604 -389.326795604 Force two-norm initial, final = 0.171515 1.97255e-06 Force max component initial, final = 0.136666 1.58085e-06 Final line search alpha, max atom move = 1 1.58085e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32235 | 0.32235 | 0.32235 | 0.0 | 78.12 Neigh | 0.038948 | 0.038948 | 0.038948 | 0.0 | 9.44 Comm | 0.01463 | 0.01463 | 0.01463 | 0.0 | 3.55 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.11 Other | | 0.03613 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15447 ave 15447 max 15447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15447 Ave neighs/atom = 133.164 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 : 1643827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643827 -389.34296 -389.34296 -80.301121 -108.85657 -36.602976 -95.443813 -389.34296 0 1643900 -389.34332 -389.34332 4.95306 -0.67350808 0.61704473 14.915643 -389.34332 0 1644000 -389.34334 -389.34334 -1.257779 -1.544849 -1.4826674 -0.74582062 -389.34334 0 1644100 -389.34334 -389.34334 0.16112961 0.32759004 0.32790795 -0.17210915 -389.34334 0 1644200 -389.34334 -389.34334 -0.033515259 -0.011852475 0.049049424 -0.13774272 -389.34334 0 1644300 -389.34334 -389.34334 -6.1572822e-06 -0.00019498726 9.7522015e-05 7.8993399e-05 -389.34334 0 1644400 -389.34334 -389.34334 -9.1145876e-08 3.4709839e-05 -4.8278291e-06 -3.0155447e-05 -389.34334 0 1644424 -389.34334 -389.34334 -2.1255558e-08 9.9785858e-06 -6.3395569e-06 -3.7027956e-06 -389.34334 0 Loop time of 0.500297 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342963356 -389.343335631 -389.343335631 Force two-norm initial, final = 0.188446 1.50486e-08 Force max component initial, final = 0.131146 1.20208e-08 Final line search alpha, max atom move = 1 1.20208e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 78.13 Neigh | 0.045872 | 0.045872 | 0.045872 | 0.0 | 9.17 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 3.53 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.11 Other | | 0.04518 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 112 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 : 1644424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644424 -389.35361 -389.35361 -38.172373 -31.304101 -26.572459 -56.640559 -389.35361 0 1644500 -389.35371 -389.35371 0.24133138 0.94603547 -1.4546518 1.2326105 -389.35371 0 1644600 -389.35371 -389.35371 -0.0016724487 -0.0015262605 -0.0012390851 -0.0022520006 -389.35371 0 1644700 -389.35371 -389.35371 -0.0028334676 -0.0030943387 -0.0028188952 -0.0025871687 -389.35371 0 1644800 -389.35371 -389.35371 -3.4771419e-09 -1.7759546e-07 -2.1305978e-07 3.8022381e-07 -389.35371 0 1644900 -389.35371 -389.35371 8.289493e-08 9.3830029e-08 5.816853e-08 9.668623e-08 -389.35371 0 1644994 -389.35371 -389.35371 -1.8189591e-09 -6.0958841e-10 -2.3391003e-09 -2.5081885e-09 -389.35371 0 Loop time of 0.424937 on 1 procs for 570 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 = -389.353610085 -389.353710433 -389.353710433 Force two-norm initial, final = 0.088761 5.86415e-12 Force max component initial, final = 0.0682271 3.02131e-12 Final line search alpha, max atom move = 1 3.02131e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36063 | 0.36063 | 0.36063 | 0.0 | 84.87 Neigh | 0.0080266 | 0.0080266 | 0.0080266 | 0.0 | 1.89 Comm | 0.013568 | 0.013568 | 0.013568 | 0.0 | 3.19 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04209 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 1644994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644994 -389.3536 -389.3536 15.582899 60.977564 -23.926986 9.6981177 -389.3536 0 1645000 -389.35361 -389.35361 -0.46577811 -0.37648102 -0.66463156 -0.35622174 -389.35361 0 1645100 -389.35361 -389.35361 0.048881789 0.096142537 -0.0053538004 0.055856631 -389.35361 0 1645200 -389.35361 -389.35361 0.00049200751 -0.0099519383 0.0070004005 0.0044275603 -389.35361 0 1645300 -389.35361 -389.35361 -0.00098241135 0.014169083 -0.010331807 -0.00678451 -389.35361 0 1645400 -389.35361 -389.35361 -1.039338e-07 -1.6356972e-07 2.0275406e-07 -3.5098573e-07 -389.35361 0 1645500 -389.35361 -389.35361 3.5611203e-09 6.3269589e-09 1.6938392e-09 2.6625628e-09 -389.35361 0 1645600 -389.35361 -389.35361 -3.8594658e-10 5.5956489e-11 -8.1216553e-10 -4.0163071e-10 -389.35361 0 1645612 -389.35361 -389.35361 -2.9705949e-09 -7.5133839e-09 2.5602942e-09 -3.9586951e-09 -389.35361 0 Loop time of 0.453803 on 1 procs for 618 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 = -389.353600637 -389.353609741 -389.353609741 Force two-norm initial, final = 0.0800773 1.10871e-11 Force max component initial, final = 0.0734451 9.0491e-12 Final line search alpha, max atom move = 1 9.0491e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39407 | 0.39407 | 0.39407 | 0.0 | 86.84 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.16 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 3.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.04 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.04445 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1645612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645612 -389.34056 -389.34056 65.547595 135.4769 -16.388746 77.554636 -389.34056 0 1645700 -389.3408 -389.3408 -5.6109721 -4.897298 -3.1300292 -8.805589 -389.3408 0 1645800 -389.34081 -389.34081 -1.6650884 0.64906369 -2.4886841 -3.1556448 -389.34081 0 1645900 -389.34081 -389.34081 -0.91227903 0.17775308 -1.2680663 -1.6465238 -389.34081 0 1646000 -389.34081 -389.34081 0.0032206342 0.021854826 0.023494666 -0.03568759 -389.34081 0 1646100 -389.34081 -389.34081 -0.092759464 -0.15247413 -0.012440289 -0.11336398 -389.34081 0 1646200 -389.34081 -389.34081 -0.015695871 -0.014592616 -0.023064811 -0.009430187 -389.34081 0 1646300 -389.34081 -389.34081 -0.00010256199 -0.0061187319 0.0010376035 0.0047734424 -389.34081 0 1646400 -389.34081 -389.34081 -1.3888297e-05 -9.7221125e-06 -1.4398214e-05 -1.7544565e-05 -389.34081 0 1646500 -389.34081 -389.34081 -1.2762887e-09 3.5843405e-09 -5.0896648e-09 -2.3235418e-09 -389.34081 0 1646531 -389.34081 -389.34081 8.570474e-09 5.9590481e-09 8.8338884e-09 1.0918485e-08 -389.34081 0 Loop time of 0.707713 on 1 procs for 919 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 = -389.340561352 -389.340808704 -389.340808704 Force two-norm initial, final = 0.194264 2.06577e-11 Force max component initial, final = 0.163181 1.31515e-11 Final line search alpha, max atom move = 1 1.31515e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60378 | 0.60378 | 0.60378 | 0.0 | 85.31 Neigh | 0.010822 | 0.010822 | 0.010822 | 0.0 | 1.53 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 3.14 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.13 Other | | 0.06976 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646531 -389.3134 -389.3134 95.359292 168.74347 -5.8339124 123.16832 -389.3134 0 1646600 -389.31412 -389.31412 -0.89212688 10.495911 0.30720387 -13.479495 -389.31412 0 1646700 -389.31413 -389.31413 -0.092337697 -0.02027814 -0.31220443 0.055469473 -389.31413 0 1646800 -389.31413 -389.31413 0.18686946 0.31948312 0.49938764 -0.25826236 -389.31413 0 1646900 -389.31413 -389.31413 0.0036286074 0.0035533659 0.0033295858 0.0040028706 -389.31413 0 1647000 -389.31413 -389.31413 2.5887791e-06 4.2526209e-06 7.9212793e-06 -4.4075629e-06 -389.31413 0 1647024 -389.31413 -389.31413 2.4479106e-06 1.0369288e-06 2.6436408e-07 6.0424388e-06 -389.31413 0 Loop time of 0.409814 on 1 procs for 493 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 = -389.313404205 -389.314127985 -389.314127985 Force two-norm initial, final = 0.264571 9.51282e-09 Force max component initial, final = 0.203278 7.27921e-09 Final line search alpha, max atom move = 1 7.27921e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32415 | 0.32415 | 0.32415 | 0.0 | 79.10 Neigh | 0.034274 | 0.034274 | 0.034274 | 0.0 | 8.36 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 3.33 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.11 Other | | 0.03721 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 82 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 : 1647024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647024 -389.27069 -389.27069 124.9413 176.42738 16.267983 182.12853 -389.27069 0 1647100 -389.27233 -389.27233 -0.13469777 -2.0544767 -5.2874192 6.9378026 -389.27233 0 1647200 -389.27233 -389.27233 0.012998529 0.022821542 0.0089683917 0.0072056525 -389.27233 0 1647298 -389.27233 -389.27233 0.0023946492 -0.012696383 0.019179521 0.00070080952 -389.27233 0 Loop time of 0.231962 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27068976 -389.27233168 -389.27233168 Force two-norm initial, final = 0.333792 2.77729e-05 Force max component initial, final = 0.219448 2.31157e-05 Final line search alpha, max atom move = 1 2.31157e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18932 | 0.18932 | 0.18932 | 0.0 | 81.62 Neigh | 0.012351 | 0.012351 | 0.012351 | 0.0 | 5.32 Comm | 0.0074816 | 0.0074816 | 0.0074816 | 0.0 | 3.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.11 Other | | 0.02251 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1647298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647298 -389.21216 -389.21216 127.1971 129.27514 42.830205 209.48596 -389.21216 0 1647300 -389.2123 -389.2123 7.6811324 8.285193 182.17799 -167.41978 -389.2123 0 1647400 -389.21479 -389.21479 -0.50943323 -1.5284095 -2.3444259 2.3445357 -389.21479 0 1647500 -389.21481 -389.21481 2.4491426 2.5525392 2.8080099 1.9868786 -389.21481 0 1647600 -389.21481 -389.21481 0.17717938 0.049866018 0.3024482 0.17922391 -389.21481 0 1647700 -389.21481 -389.21481 0.0049498337 0.0019004807 0.014475069 -0.001526049 -389.21481 0 1647800 -389.21481 -389.21481 0.00017563025 0.00017255815 0.00018002265 0.00017430994 -389.21481 0 1647900 -389.21481 -389.21481 -1.1738662e-07 -1.086377e-07 -2.0072298e-07 -4.2799166e-08 -389.21481 0 1648000 -389.21481 -389.21481 -3.9832641e-09 -4.3087068e-09 -3.8973355e-09 -3.7437499e-09 -389.21481 0 1648024 -389.21481 -389.21481 2.4642136e-08 3.0676128e-08 3.5652743e-08 7.5975366e-09 -389.21481 0 Loop time of 0.600836 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212160499 -389.214806669 -389.214806669 Force two-norm initial, final = 0.351531 5.757e-11 Force max component initial, final = 0.252472 4.29753e-11 Final line search alpha, max atom move = 1 4.29753e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47424 | 0.47424 | 0.47424 | 0.0 | 78.93 Neigh | 0.050702 | 0.050702 | 0.050702 | 0.0 | 8.44 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.37 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.11 Other | | 0.05482 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 136 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 : 1648024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648024 -389.13811 -389.13811 92.719356 31.575315 52.579372 194.00338 -389.13811 0 1648100 -389.14123 -389.14123 -23.563266 -26.247629 -19.312891 -25.129277 -389.14123 0 1648200 -389.14124 -389.14124 0.081855816 0.0040927818 0.12519116 0.11628351 -389.14124 0 1648300 -389.14124 -389.14124 0.0059336812 0.0053870986 0.0070136607 0.0054002844 -389.14124 0 1648356 -389.14124 -389.14124 0.00014211139 -0.004779492 0.0014339861 0.0037718401 -389.14124 0 Loop time of 0.256788 on 1 procs for 332 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 = -389.138111814 -389.141238495 -389.141238495 Force two-norm initial, final = 0.320512 7.57621e-06 Force max component initial, final = 0.233866 5.76344e-06 Final line search alpha, max atom move = 1 5.76344e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2109 | 0.2109 | 0.2109 | 0.0 | 82.13 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 5.28 Comm | 0.0082948 | 0.0082948 | 0.0082948 | 0.0 | 3.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.11 Other | | 0.0237 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1648356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648356 -389.05019 -389.05019 94.420266 -36.304268 66.923637 252.64143 -389.05019 0 1648400 -389.05409 -389.05409 -0.61011004 -8.5877773 11.582222 -4.8247746 -389.05409 0 1648500 -389.05414 -389.05414 -0.35140238 -0.24885875 -0.62279421 -0.18255418 -389.05414 0 1648600 -389.05414 -389.05414 -0.058677224 -0.01579225 -0.15279362 -0.0074458035 -389.05414 0 1648700 -389.05414 -389.05414 -0.14155646 -0.14066077 -0.12401071 -0.1599979 -389.05414 0 1648800 -389.05414 -389.05414 -0.0098231251 -0.0084856535 -0.012578104 -0.0084056178 -389.05414 0 1648900 -389.05414 -389.05414 1.7549192e-06 -4.3631175e-05 0.00012000194 -7.1106008e-05 -389.05414 0 1649000 -389.05414 -389.05414 -8.2704467e-08 2.1831024e-05 4.629265e-07 -2.2542064e-05 -389.05414 0 1649100 -389.05414 -389.05414 3.3608954e-08 -1.0287419e-07 3.5420013e-07 -1.5049907e-07 -389.05414 0 1649188 -389.05414 -389.05414 -1.6078327e-09 -3.8090791e-09 4.7983448e-11 -1.0624025e-09 -389.05414 0 Loop time of 0.646054 on 1 procs for 832 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 = -389.050194291 -389.054144966 -389.054144966 Force two-norm initial, final = 0.39188 7.8448e-12 Force max component initial, final = 0.304607 4.59466e-12 Final line search alpha, max atom move = 1 4.59466e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53994 | 0.53994 | 0.53994 | 0.0 | 83.57 Neigh | 0.023363 | 0.023363 | 0.023363 | 0.0 | 3.62 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 3.16 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.13 Other | | 0.06137 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1649188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649188 -388.95544 -388.95544 141.3227 -18.118294 74.683649 367.40274 -388.95544 0 1649200 -388.95987 -388.95987 10.549425 133.43458 -9.4199929 -92.366309 -388.95987 0 1649300 -388.96025 -388.96025 -0.94356001 -1.1643705 -1.5645692 -0.10174028 -388.96025 0 1649400 -388.96025 -388.96025 -1.1164762 -1.9564277 -0.64414683 -0.74885398 -388.96025 0 1649500 -388.96025 -388.96025 -0.80599218 -1.0898271 -0.81592889 -0.51222059 -388.96025 0 1649600 -388.96025 -388.96025 -0.027501417 0.019619552 -0.15822107 0.056097273 -388.96025 0 1649700 -388.96025 -388.96025 -2.388446e-05 0.00086118503 -0.0003533117 -0.00057952671 -388.96025 0 1649800 -388.96025 -388.96025 -2.0083306e-07 6.4634271e-07 8.0491753e-07 -2.0537594e-06 -388.96025 0 1649900 -388.96025 -388.96025 -3.595112e-10 -5.7822847e-10 1.9743563e-09 -2.4746614e-09 -388.96025 0 1649946 -388.96025 -388.96025 1.1458319e-09 4.1354492e-09 1.4896119e-09 -2.1875654e-09 -388.96025 0 Loop time of 0.608629 on 1 procs for 758 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 = -388.955443671 -388.960250848 -388.960250848 Force two-norm initial, final = 0.51306 6.08868e-12 Force max component initial, final = 0.443066 4.9899e-12 Final line search alpha, max atom move = 1 4.9899e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 83.44 Neigh | 0.020213 | 0.020213 | 0.020213 | 0.0 | 3.32 Comm | 0.019666 | 0.019666 | 0.019666 | 0.0 | 3.23 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.12 Other | | 0.06002 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1649946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649946 -388.86181 -388.86181 182.81866 17.466818 69.276347 461.7128 -388.86181 0 1650000 -388.86705 -388.86705 15.990875 19.278963 13.951059 14.742604 -388.86705 0 1650100 -388.86718 -388.86718 0.75003183 0.18565489 0.75745052 1.3069901 -388.86718 0 1650200 -388.86718 -388.86718 0.4234226 0.50296986 0.84937227 -0.082074323 -388.86718 0 1650300 -388.86718 -388.86718 0.15006267 0.080467191 0.26980827 0.099912536 -388.86718 0 1650400 -388.86718 -388.86718 -0.032282262 -0.023660468 -0.038430286 -0.034756033 -388.86718 0 1650412 -388.86718 -388.86718 -0.0023682336 0.0011124244 -0.0056547335 -0.0025623917 -388.86718 0 Loop time of 0.384398 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 = -388.861806286 -388.867180585 -388.867180585 Force two-norm initial, final = 0.611931 8.0626e-06 Force max component initial, final = 0.556978 6.82379e-06 Final line search alpha, max atom move = 1 6.82379e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30574 | 0.30574 | 0.30574 | 0.0 | 79.54 Neigh | 0.03055 | 0.03055 | 0.03055 | 0.0 | 7.95 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 3.31 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.11 Other | | 0.03487 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650412 -388.77585 -388.77585 192.68675 30.048343 58.036394 489.97551 -388.77585 0 1650500 -388.7814 -388.7814 -1.1439032 -3.02578 0.50827239 -0.91420205 -388.7814 0 1650600 -388.78145 -388.78145 -0.063016247 0.73103334 -0.95426798 0.0341859 -388.78145 0 1650700 -388.78145 -388.78145 -1.0458236 -1.096581 -0.94351485 -1.0973748 -388.78145 0 1650800 -388.78145 -388.78145 0.085735665 0.44182256 0.19196401 -0.37657957 -388.78145 0 1650900 -388.78145 -388.78145 -0.027583635 -0.008966799 -0.030701049 -0.043083056 -388.78145 0 1651000 -388.78145 -388.78145 -0.00067690444 -0.00044609334 -0.00079138404 -0.00079323594 -388.78145 0 1651079 -388.78145 -388.78145 -3.3547826e-06 -3.8120813e-05 7.5879831e-06 2.0468482e-05 -388.78145 0 Loop time of 0.515978 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.775846068 -388.781449124 -388.781449124 Force two-norm initial, final = 0.638331 5.31808e-08 Force max component initial, final = 0.591333 4.60365e-08 Final line search alpha, max atom move = 1 4.60365e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41907 | 0.41907 | 0.41907 | 0.0 | 81.22 Neigh | 0.032251 | 0.032251 | 0.032251 | 0.0 | 6.25 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 3.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.12 Other | | 0.04704 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1651079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651079 -388.7023 -388.7023 192.6992 56.950115 48.2389 472.90857 -388.7023 0 1651100 -388.70716 -388.70716 33.318181 31.997043 30.725889 37.23161 -388.70716 0 1651200 -388.70812 -388.70812 -1.033538 0.80388717 -1.2987941 -2.605707 -388.70812 0 1651300 -388.70812 -388.70812 0.57980298 0.32643202 1.0250565 0.3879204 -388.70812 0 1651400 -388.70812 -388.70812 0.49445156 0.19161199 0.39803785 0.89370485 -388.70812 0 1651500 -388.70812 -388.70812 -0.6901941 -1.1408153 -0.84049095 -0.089276033 -388.70812 0 1651600 -388.70812 -388.70812 0.029961712 0.039854459 0.036612544 0.013418133 -388.70812 0 1651700 -388.70812 -388.70812 -0.0042043813 -0.0044573718 -0.0045849107 -0.0035708614 -388.70812 0 1651742 -388.70812 -388.70812 -2.3659731e-06 6.1601276e-05 0.00012322016 -0.00019191936 -388.70812 0 Loop time of 0.527173 on 1 procs for 663 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.702296395 -388.70812391 -388.70812391 Force two-norm initial, final = 0.616105 3.13857e-07 Force max component initial, final = 0.571031 2.31724e-07 Final line search alpha, max atom move = 1 2.31724e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42857 | 0.42857 | 0.42857 | 0.0 | 81.30 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 5.96 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 3.34 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.12 Other | | 0.04886 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 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 : 1651742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651742 -388.64661 -388.64661 247.83439 178.01576 67.225618 498.2618 -388.64661 0 1651800 -388.65405 -388.65405 -9.4120679 2.2734836 -4.7998391 -25.709848 -388.65405 0 1651900 -388.65436 -388.65436 -0.71004281 -0.62804427 -0.72690339 -0.77518078 -388.65436 0 1652000 -388.65436 -388.65436 -0.077842504 -0.11621859 -0.074303103 -0.043005816 -388.65436 0 1652100 -388.65436 -388.65436 -0.11752951 -0.13986451 -0.084902254 -0.12782178 -388.65436 0 1652200 -388.65436 -388.65436 -2.9751127e-05 -0.0014125924 9.5374114e-06 0.0013138016 -388.65436 0 1652208 -388.65436 -388.65436 -2.9521571e-05 -1.4968212e-05 -3.2700446e-05 -4.0896054e-05 -388.65436 0 Loop time of 0.385723 on 1 procs for 466 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 = -388.646606148 -388.654361465 -388.654361465 Force two-norm initial, final = 0.677486 2.82048e-07 Force max component initial, final = 0.602024 6.42626e-08 Final line search alpha, max atom move = 1 6.42626e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29412 | 0.29412 | 0.29412 | 0.0 | 76.25 Neigh | 0.044068 | 0.044068 | 0.044068 | 0.0 | 11.42 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.46 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.10 Other | | 0.0337 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 114 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652208 -388.61646 -388.61646 269.84013 289.1435 84.848665 435.52822 -388.61646 0 1652300 -388.62429 -388.62429 -30.196264 -40.559771 -44.372686 -5.6563336 -388.62429 0 1652400 -388.62451 -388.62451 8.0104099 9.5447841 9.1027597 5.3836861 -388.62451 0 1652500 -388.62451 -388.62451 1.4704112 -1.4101784 -0.466713 6.2881251 -388.62451 0 1652600 -388.62451 -388.62451 -0.18642062 0.1801352 -0.81603619 0.076639133 -388.62451 0 1652700 -388.62451 -388.62451 0.17636849 0.19038596 0.16040546 0.17831406 -388.62451 0 1652796 -388.62451 -388.62451 2.5787813e-05 2.6019529e-06 2.1997745e-05 5.2763742e-05 -388.62451 0 Loop time of 0.52951 on 1 procs for 588 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 = -388.616464644 -388.624514811 -388.624514811 Force two-norm initial, final = 0.664349 3.89424e-07 Force max component initial, final = 0.526739 7.16321e-08 Final line search alpha, max atom move = 1 7.16321e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37306 | 0.37306 | 0.37306 | 0.0 | 70.45 Neigh | 0.093798 | 0.093798 | 0.093798 | 0.0 | 17.71 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 3.66 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.10 Other | | 0.04264 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 224 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652796 -388.60856 -388.60856 247.02696 335.85752 81.711379 323.51198 -388.60856 0 1652800 -388.60975 -388.60975 -20.033607 151.62839 -465.44265 253.71344 -388.60975 0 1652900 -388.61277 -388.61277 -9.2363853 -10.246462 -13.558726 -3.9039683 -388.61277 0 1653000 -388.6128 -388.6128 3.2129374 2.7282335 3.5899304 3.3206484 -388.6128 0 1653100 -388.6128 -388.6128 0.26084122 0.44300921 0.17914273 0.16037172 -388.6128 0 1653200 -388.6128 -388.6128 0.66509447 0.47800693 0.92292453 0.59435196 -388.6128 0 1653270 -388.6128 -388.6128 0.001497425 -0.0022667829 0.031132017 -0.024372959 -388.6128 0 Loop time of 0.431826 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 = -388.608560388 -388.61280023 -388.61280023 Force two-norm initial, final = 0.586579 4.82103e-05 Force max component initial, final = 0.406675 3.77377e-05 Final line search alpha, max atom move = 1 3.77377e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32996 | 0.32996 | 0.32996 | 0.0 | 76.41 Neigh | 0.046917 | 0.046917 | 0.046917 | 0.0 | 10.86 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 3.46 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.11 Other | | 0.03943 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15391 ave 15391 max 15391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15391 Ave neighs/atom = 132.681 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 : 1653270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653270 -388.60771 -388.60771 178.64311 283.92662 53.112951 198.88976 -388.60771 0 1653300 -388.60896 -388.60896 -39.409859 -32.965518 -23.797405 -61.466654 -388.60896 0 1653400 -388.60921 -388.60921 -14.954173 -25.821396 -16.411207 -2.6299165 -388.60921 0 1653500 -388.60925 -388.60925 -6.4786462 -4.8610573 -3.1949138 -11.379967 -388.60925 0 1653600 -388.60926 -388.60926 -0.96707095 0.54177153 0.10397199 -3.5469564 -388.60926 0 1653700 -388.60926 -388.60926 -0.060139205 -0.069834481 -0.033930453 -0.07665268 -388.60926 0 1653800 -388.60926 -388.60926 -0.0075790702 -0.0018775046 -0.02431704 0.0034573337 -388.60926 0 1653900 -388.60926 -388.60926 -5.8365245e-05 -0.00059954717 0.00034732962 7.7121811e-05 -388.60926 0 1654000 -388.60926 -388.60926 1.3112737e-05 1.0044187e-05 1.0158829e-05 1.9135197e-05 -388.60926 0 1654040 -388.60926 -388.60926 -2.6147874e-06 -2.809493e-06 -2.5234767e-06 -2.5113924e-06 -388.60926 0 Loop time of 0.73033 on 1 procs for 770 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 = -388.60771 -388.609263471 -388.609263471 Force two-norm initial, final = 0.431098 5.78154e-09 Force max component initial, final = 0.34411 3.40623e-09 Final line search alpha, max atom move = 1 3.40623e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51779 | 0.51779 | 0.51779 | 0.0 | 70.90 Neigh | 0.12385 | 0.12385 | 0.12385 | 0.0 | 16.96 Comm | 0.026725 | 0.026725 | 0.026725 | 0.0 | 3.66 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.11 Other | | 0.06105 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15391 ave 15391 max 15391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15391 Ave neighs/atom = 132.681 Neighbor list builds = 286 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654040 -388.60826 -388.60826 85.86249 153.01183 18.938456 85.637181 -388.60826 0 1654100 -388.60852 -388.60852 -5.2847063 -4.2774526 -5.4092775 -6.1673887 -388.60852 0 1654200 -388.60853 -388.60853 -2.5554844 -2.6421572 -3.0137887 -2.0105072 -388.60853 0 1654300 -388.60853 -388.60853 -4.4768928 -4.0845724 -4.3397442 -5.0063617 -388.60853 0 1654400 -388.60854 -388.60854 0.37713194 -0.044237575 0.87184783 0.30378556 -388.60854 0 1654500 -388.60854 -388.60854 0.56612793 1.3339691 0.701855 -0.33744028 -388.60854 0 1654600 -388.60854 -388.60854 0.6304611 0.28973133 0.87197345 0.72967852 -388.60854 0 1654700 -388.60854 -388.60854 0.10884437 0.046710577 0.14174194 0.13808059 -388.60854 0 1654800 -388.60854 -388.60854 -0.0091915409 0.047090253 -0.019127387 -0.055537488 -388.60854 0 1654900 -388.60854 -388.60854 0.0014263583 0.0054840825 0.0033294265 -0.0045344341 -388.60854 0 1654903 -388.60854 -388.60854 0.0075917616 0.011828878 0.0083913931 0.0025550136 -388.60854 0 Loop time of 0.653399 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608258422 -388.608544957 -388.608544957 Force two-norm initial, final = 0.215959 1.78705e-05 Force max component initial, final = 0.185556 1.43465e-05 Final line search alpha, max atom move = 1 1.43465e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54977 | 0.54977 | 0.54977 | 0.0 | 84.14 Neigh | 0.019136 | 0.019136 | 0.019136 | 0.0 | 2.93 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 3.22 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.06251 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1654903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654903 -388.60858 -388.60858 -11.469438 -11.3119 -10.712637 -12.383775 -388.60858 0 1655000 -388.60858 -388.60858 0.95569953 0.75858112 1.2420597 0.86645779 -388.60858 0 1655100 -388.60858 -388.60858 0.1246719 -0.50956614 0.36065433 0.52292751 -388.60858 0 1655200 -388.60858 -388.60858 0.18636908 0.20821522 0.11117592 0.23971609 -388.60858 0 1655300 -388.60858 -388.60858 -0.0024583534 0.00037331575 -0.003175277 -0.0045730989 -388.60858 0 1655320 -388.60858 -388.60858 0.00056235538 0.0034592936 -0.015190232 0.013418005 -388.60858 0 Loop time of 0.31533 on 1 procs for 417 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 = -388.608577885 -388.608582529 -388.608582529 Force two-norm initial, final = 0.0243809 2.52725e-05 Force max component initial, final = 0.0150216 1.84253e-05 Final line search alpha, max atom move = 1 1.84253e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26943 | 0.26943 | 0.26943 | 0.0 | 85.44 Neigh | 0.0034416 | 0.0034416 | 0.0034416 | 0.0 | 1.09 Comm | 0.010672 | 0.010672 | 0.010672 | 0.0 | 3.38 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.12 Other | | 0.03133 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1655320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655320 -388.6092 -388.6092 -109.03999 -173.41235 -41.215344 -112.49228 -388.6092 0 1655400 -388.60967 -388.60967 -3.3551235 3.6160816 6.4134851 -20.094937 -388.60967 0 1655500 -388.6097 -388.6097 0.35582879 -0.20965075 0.78944377 0.48769336 -388.6097 0 1655600 -388.6097 -388.6097 0.0095083436 0.0023949233 -0.037441527 0.063571635 -388.6097 0 1655700 -388.6097 -388.6097 -0.00027689689 0.0026758456 -0.0042243008 0.00071776456 -388.6097 0 1655800 -388.6097 -388.6097 -1.4744239e-06 -4.7283648e-05 -8.7323562e-06 5.1592733e-05 -388.6097 0 1655900 -388.6097 -388.6097 -7.9364441e-06 -1.4946483e-05 -3.7162766e-06 -5.146573e-06 -388.6097 0 1656000 -388.6097 -388.6097 -3.2477007e-09 -3.2914749e-09 -1.6553122e-09 -4.796315e-09 -388.6097 0 1656100 -388.6097 -388.6097 3.1185898e-09 4.8833583e-10 -8.5117199e-10 9.7186054e-09 -388.6097 0 1656172 -388.6097 -388.6097 2.237091e-08 1.3390005e-08 3.0258078e-08 2.3464647e-08 -388.6097 0 Loop time of 0.647218 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609195686 -388.609695497 -388.609695497 Force two-norm initial, final = 0.258286 5.16589e-11 Force max component initial, final = 0.210344 3.66856e-11 Final line search alpha, max atom move = 1 3.66856e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53295 | 0.53295 | 0.53295 | 0.0 | 82.35 Neigh | 0.030185 | 0.030185 | 0.030185 | 0.0 | 4.66 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 3.42 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.12 Other | | 0.06101 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1656172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656172 -388.61274 -388.61274 -183.15517 -273.49314 -75.440231 -200.53213 -388.61274 0 1656200 -388.61422 -388.61422 26.853544 62.512234 60.618484 -42.570087 -388.61422 0 1656300 -388.61446 -388.61446 -5.4788975 -5.9227446 -8.9049728 -1.6089752 -388.61446 0 1656400 -388.6145 -388.6145 3.3586952 6.4340456 6.9382549 -3.296215 -388.6145 0 1656500 -388.61451 -388.61451 -0.027658716 -1.3516915 -1.4323538 2.7010691 -388.61451 0 1656600 -388.61451 -388.61451 0.10363285 0.17630848 0.083064375 0.051525683 -388.61451 0 1656700 -388.61451 -388.61451 0.069086421 0.084122022 0.050305983 0.072831257 -388.61451 0 1656800 -388.61451 -388.61451 5.7462791e-06 4.8201978e-05 0.00015678235 -0.00018774549 -388.61451 0 1656900 -388.61451 -388.61451 -4.5366099e-06 -4.7180699e-06 -4.5084483e-06 -4.3833116e-06 -388.61451 0 1657000 -388.61451 -388.61451 8.3489819e-08 8.8233357e-08 8.640716e-08 7.5828941e-08 -388.61451 0 1657054 -388.61451 -388.61451 3.1359238e-10 1.788699e-09 1.5221351e-09 -2.370057e-09 -388.61451 0 Loop time of 0.738639 on 1 procs for 882 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 = -388.612735683 -388.614513648 -388.614513648 Force two-norm initial, final = 0.427472 4.51838e-12 Force max component initial, final = 0.331618 2.8735e-12 Final line search alpha, max atom move = 1 2.8735e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56598 | 0.56598 | 0.56598 | 0.0 | 76.62 Neigh | 0.079304 | 0.079304 | 0.079304 | 0.0 | 10.74 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 3.62 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.12 Other | | 0.06557 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 201 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 : 1657054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657054 -388.624 -388.624 -210.93015 -271.06161 -107.67843 -254.0504 -388.624 0 1657100 -388.62727 -388.62727 31.131061 32.351871 31.745325 29.295988 -388.62727 0 1657200 -388.62768 -388.62768 -4.1815078 -5.0642729 -8.8264344 1.3461838 -388.62768 0 1657300 -388.62769 -388.62769 0.0030983957 0.64981293 0.31782885 -0.95834659 -388.62769 0 1657400 -388.62769 -388.62769 -3.4637971 -3.000853 -3.4241805 -3.9663579 -388.62769 0 1657500 -388.62769 -388.62769 0.011384161 0.012631971 0.010952216 0.010568297 -388.62769 0 1657600 -388.62769 -388.62769 9.1883928e-05 9.5301137e-05 8.4717424e-05 9.5633225e-05 -388.62769 0 1657700 -388.62769 -388.62769 4.3261446e-05 3.9383203e-05 4.829967e-05 4.2101465e-05 -388.62769 0 1657800 -388.62769 -388.62769 -1.6832329e-07 -1.3702317e-07 -1.662851e-07 -2.0166159e-07 -388.62769 0 1657840 -388.62769 -388.62769 1.4327941e-08 -1.2887097e-08 2.0205816e-08 3.5665103e-08 -388.62769 0 Loop time of 0.650426 on 1 procs for 786 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 = -388.624000667 -388.627687806 -388.627687806 Force two-norm initial, final = 0.481536 6.20062e-11 Force max component initial, final = 0.328455 4.3212e-11 Final line search alpha, max atom move = 1 4.3212e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51695 | 0.51695 | 0.51695 | 0.0 | 79.48 Neigh | 0.048726 | 0.048726 | 0.048726 | 0.0 | 7.49 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 3.51 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.12 Other | | 0.06098 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1657840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657840 -388.65032 -388.65032 -225.1379 -213.63913 -125.88545 -335.88912 -388.65032 0 1657900 -388.65695 -388.65695 15.852707 8.4203501 7.9811839 31.156588 -388.65695 0 1658000 -388.65777 -388.65777 2.4053107 6.5867433 3.212903 -2.5837143 -388.65777 0 1658100 -388.65781 -388.65781 -0.93884999 -3.8412349 4.7129425 -3.6882576 -388.65781 0 1658200 -388.65781 -388.65781 -0.23491895 0.091989147 0.651419 -1.448165 -388.65781 0 1658300 -388.65781 -388.65781 -0.17440625 -0.49404702 -0.1595524 0.13038069 -388.65781 0 1658400 -388.65781 -388.65781 -0.0052277157 -0.0049791788 -0.0060067595 -0.0046972088 -388.65781 0 1658500 -388.65781 -388.65781 -0.00019786917 -7.9581726e-05 -0.00024178317 -0.00027224261 -388.65781 0 1658600 -388.65781 -388.65781 -2.4388352e-07 -1.4911287e-05 1.3351685e-05 8.2795116e-07 -388.65781 0 1658700 -388.65781 -388.65781 -1.118644e-08 -1.0687648e-08 -1.1158087e-08 -1.1713585e-08 -388.65781 0 1658800 -388.65781 -388.65781 2.4011132e-10 7.1534721e-11 1.8067929e-09 -1.1579937e-09 -388.65781 0 1658830 -388.65781 -388.65781 9.3940961e-10 -2.4813838e-09 7.1236821e-10 4.5872445e-09 -388.65781 0 Loop time of 0.808446 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65031889 -388.657814614 -388.657814614 Force two-norm initial, final = 0.528855 6.87646e-12 Force max component initial, final = 0.406649 5.55354e-12 Final line search alpha, max atom move = 1 5.55354e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62877 | 0.62877 | 0.62877 | 0.0 | 77.77 Neigh | 0.077676 | 0.077676 | 0.077676 | 0.0 | 9.61 Comm | 0.028963 | 0.028963 | 0.028963 | 0.0 | 3.58 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.11 Other | | 0.07198 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 196 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 : 1658830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658830 -388.70362 -388.70362 -249.92736 -157.58549 -114.44743 -477.74916 -388.70362 0 1658900 -388.71266 -388.71266 55.939824 87.816034 112.3951 -32.391661 -388.71266 0 1659000 -388.71378 -388.71378 56.610216 88.829172 82.465195 -1.4637174 -388.71378 0 1659100 -388.71431 -388.71431 21.377772 30.629128 28.780436 4.7237506 -388.71431 0 1659200 -388.71435 -388.71435 9.0588976 9.7694786 8.5607396 8.8464747 -388.71435 0 1659300 -388.71436 -388.71436 -0.82016867 -2.4122731 1.5928368 -1.6410697 -388.71436 0 1659400 -388.71436 -388.71436 -0.17066162 -0.22792975 -0.18296438 -0.10109072 -388.71436 0 1659500 -388.71436 -388.71436 0.18329343 0.1356208 0.22508059 0.18917891 -388.71436 0 1659600 -388.71436 -388.71436 0.0037403133 0.063920119 -0.018775609 -0.03392357 -388.71436 0 1659700 -388.71436 -388.71436 0.00033255994 0.00044432626 0.00059143886 -3.8085316e-05 -388.71436 0 1659721 -388.71436 -388.71436 -7.1382014e-05 0.00019073868 0.00075041752 -0.0011553022 -388.71436 0 Loop time of 0.943247 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.703620245 -388.714358528 -388.714358528 Force two-norm initial, final = 0.651575 1.68684e-06 Force max component initial, final = 0.577686 1.39718e-06 Final line search alpha, max atom move = 1 1.39718e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59336 | 0.59336 | 0.59336 | 0.0 | 62.91 Neigh | 0.23949 | 0.23949 | 0.23949 | 0.0 | 25.39 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 4.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.09 Other | | 0.07096 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 574 Dangerous builds = 505 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659721 -388.78711 -388.78711 -260.65599 -79.266856 -90.520914 -612.1802 -388.78711 0 1659800 -388.79541 -388.79541 -81.270019 -56.027584 -65.855693 -121.92678 -388.79541 0 1659900 -388.79614 -388.79614 -4.6362093 2.2717158 2.5721707 -18.752514 -388.79614 0 1660000 -388.79616 -388.79616 5.2166367 4.4950328 4.5565599 6.5983174 -388.79616 0 1660100 -388.79616 -388.79616 -0.96051699 -1.0785995 -0.89026786 -0.91268363 -388.79616 0 1660200 -388.79616 -388.79616 0.1121967 0.20929031 0.18780078 -0.060501004 -388.79616 0 1660300 -388.79616 -388.79616 0.010402259 0.023823071 0.021735501 -0.014351796 -388.79616 0 1660400 -388.79616 -388.79616 0.00023649981 0.00075210891 0.00075515655 -0.00079776602 -388.79616 0 1660500 -388.79616 -388.79616 6.4213119e-08 2.0464355e-06 -4.596598e-06 2.7428018e-06 -388.79616 0 1660600 -388.79616 -388.79616 2.1844641e-09 -2.1329612e-08 6.1660482e-09 2.1716956e-08 -388.79616 0 1660700 -388.79616 -388.79616 3.3140832e-09 3.6725996e-09 3.0222792e-10 5.967422e-09 -388.79616 0 1660727 -388.79616 -388.79616 -1.855164e-09 1.6187037e-09 -6.2723212e-10 -6.5569637e-09 -388.79616 0 Loop time of 0.943253 on 1 procs for 1006 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.787105509 -388.796162268 -388.796162268 Force two-norm initial, final = 0.783678 8.42472e-12 Force max component initial, final = 0.739306 7.92051e-12 Final line search alpha, max atom move = 1 7.92051e-12 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67599 | 0.67599 | 0.67599 | 0.0 | 71.67 Neigh | 0.15021 | 0.15021 | 0.15021 | 0.0 | 15.93 Comm | 0.035505 | 0.035505 | 0.035505 | 0.0 | 3.76 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.11 Other | | 0.08033 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 354 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660727 -388.88812 -388.88812 -277.36369 -60.396714 -91.123526 -680.57082 -388.88812 0 1660800 -388.89651 -388.89651 10.242849 0.62881275 15.448605 14.651129 -388.89651 0 1660900 -388.89667 -388.89667 2.49041 1.3008268 -1.7299607 7.9003639 -388.89667 0 1661000 -388.89667 -388.89667 0.12338711 -0.10059456 0.11302975 0.35772615 -388.89667 0 1661100 -388.89667 -388.89667 -0.078675971 0.087467504 0.12288952 -0.44638493 -388.89667 0 1661200 -388.89667 -388.89667 -0.25873348 -0.20021377 -0.060407299 -0.51557936 -388.89667 0 1661300 -388.89667 -388.89667 -0.24794585 -0.25501273 -0.30216539 -0.18665944 -388.89667 0 1661400 -388.89667 -388.89667 -0.12839116 -0.045722118 -0.11645665 -0.22299473 -388.89667 0 1661500 -388.89667 -388.89667 -0.066170253 -0.074965873 -0.069012096 -0.054532789 -388.89667 0 1661600 -388.89667 -388.89667 -0.0054979482 -0.0077120203 -0.0024043929 -0.0063774312 -388.89667 0 1661607 -388.89667 -388.89667 0.00052194121 0.0047790344 -0.0034721818 0.00025897105 -388.89667 0 Loop time of 0.695636 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888119877 -388.896672056 -388.896672056 Force two-norm initial, final = 0.865535 7.3064e-06 Force max component initial, final = 0.821165 5.76072e-06 Final line search alpha, max atom move = 1 5.76072e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56309 | 0.56309 | 0.56309 | 0.0 | 80.95 Neigh | 0.043431 | 0.043431 | 0.043431 | 0.0 | 6.24 Comm | 0.02398 | 0.02398 | 0.02398 | 0.0 | 3.45 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.11 Other | | 0.06414 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1661607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661607 -389.00186 -389.00186 -284.28339 -55.123608 -90.21109 -707.51548 -389.00186 0 1661700 -389.01001 -389.01001 -4.4123078 -2.8135475 -2.6335575 -7.7898185 -389.01001 0 1661800 -389.0102 -389.0102 -5.6963409 -4.4084738 -7.7918028 -4.8887461 -389.0102 0 1661900 -389.0102 -389.0102 1.1445937 0.96393605 0.47486376 1.9949812 -389.0102 0 1662000 -389.0102 -389.0102 -0.00040124012 -0.0010748894 -0.0035814205 0.0034525896 -389.0102 0 1662100 -389.0102 -389.0102 -3.5526345e-06 1.7237431e-05 -1.4732293e-05 -1.3163041e-05 -389.0102 0 1662200 -389.0102 -389.0102 5.3331253e-08 8.6894064e-08 7.632416e-08 -3.2244652e-09 -389.0102 0 1662300 -389.0102 -389.0102 3.709327e-09 2.1269871e-09 3.7452562e-09 5.2557377e-09 -389.0102 0 1662400 -389.0102 -389.0102 1.0059247e-09 1.8609494e-09 -2.8908348e-10 1.4459083e-09 -389.0102 0 1662408 -389.0102 -389.0102 -3.1404879e-09 -3.994036e-09 -3.0296754e-09 -2.3977524e-09 -389.0102 0 Loop time of 0.663384 on 1 procs for 801 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 = -389.001860294 -389.010199735 -389.010199735 Force two-norm initial, final = 0.901243 7.21766e-12 Force max component initial, final = 0.853065 4.81153e-12 Final line search alpha, max atom move = 1 4.81153e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52746 | 0.52746 | 0.52746 | 0.0 | 79.51 Neigh | 0.050182 | 0.050182 | 0.050182 | 0.0 | 7.56 Comm | 0.022244 | 0.022244 | 0.022244 | 0.0 | 3.35 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.13 Other | | 0.06251 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1662408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662408 -389.12278 -389.12278 -276.22284 -40.794341 -82.697408 -705.17677 -389.12278 0 1662500 -389.13091 -389.13091 0.56231454 0.34042021 0.59808877 0.74843464 -389.13091 0 1662600 -389.13091 -389.13091 -0.14342129 -0.33802308 -0.16554894 0.073308157 -389.13091 0 1662700 -389.13091 -389.13091 -0.044404831 0.024064924 -0.050246091 -0.10703333 -389.13091 0 1662800 -389.13091 -389.13091 -0.97020847 -0.84584354 -1.0861527 -0.97862919 -389.13091 0 1662872 -389.13091 -389.13091 -0.015425634 -0.024136596 -0.0095924294 -0.012547875 -389.13091 0 Loop time of 0.390575 on 1 procs for 464 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 = -389.122780708 -389.130909767 -389.130909767 Force two-norm initial, final = 0.900885 3.55334e-05 Force max component initial, final = 0.849742 2.90621e-05 Final line search alpha, max atom move = 1 2.90621e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31585 | 0.31585 | 0.31585 | 0.0 | 80.87 Neigh | 0.02348 | 0.02348 | 0.02348 | 0.0 | 6.01 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 3.31 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.12 Other | | 0.03777 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1662872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662872 -389.2433 -389.2433 -241.20962 -34.969524 -54.025571 -634.63378 -389.2433 0 1662900 -389.24967 -389.24967 -16.85624 -77.364873 -29.647124 56.443278 -389.24967 0 1663000 -389.25007 -389.25007 2.6607605 -2.0697984 4.1457913 5.9062886 -389.25007 0 1663100 -389.25008 -389.25008 2.3290227 1.4650858 2.3614343 3.160548 -389.25008 0 1663200 -389.25008 -389.25008 1.7835859 1.1365676 2.155107 2.0590832 -389.25008 0 1663300 -389.25008 -389.25008 0.15879477 0.3561772 -0.1046857 0.22489281 -389.25008 0 1663400 -389.25008 -389.25008 0.0025944981 0.0025438401 0.0026043514 0.0026353028 -389.25008 0 1663500 -389.25008 -389.25008 5.2086753e-06 0.0001172232 -5.9317621e-05 -4.2279552e-05 -389.25008 0 1663600 -389.25008 -389.25008 -2.157901e-06 -1.3470903e-06 -4.6042863e-06 -5.2232627e-07 -389.25008 0 1663700 -389.25008 -389.25008 -9.8341604e-10 -9.6147722e-09 2.1488354e-08 -1.482383e-08 -389.25008 0 1663759 -389.25008 -389.25008 1.2409964e-09 4.7885629e-09 4.4807827e-09 -5.5463565e-09 -389.25008 0 Loop time of 0.707298 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24329762 -389.25008295 -389.25008295 Force two-norm initial, final = 0.814471 1.27039e-11 Force max component initial, final = 0.764374 6.68204e-12 Final line search alpha, max atom move = 1 6.68204e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57703 | 0.57703 | 0.57703 | 0.0 | 81.58 Neigh | 0.037632 | 0.037632 | 0.037632 | 0.0 | 5.32 Comm | 0.02392 | 0.02392 | 0.02392 | 0.0 | 3.38 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.13 Other | | 0.06764 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 97 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663759 -389.35388 -389.35388 -234.2767 -97.65987 -28.455601 -576.71463 -389.35388 0 1663800 -389.35959 -389.35959 -2.4588283 -1.4689761 1.4593596 -7.3668684 -389.35959 0 1663900 -389.35974 -389.35974 -2.7552516 -0.25352475 -5.6379136 -2.3743165 -389.35974 0 1664000 -389.35976 -389.35976 -1.0874444 -1.7501851 -3.9542391 2.4420911 -389.35976 0 1664100 -389.35976 -389.35976 -1.7695293 -1.3193583 -1.385634 -2.6035955 -389.35976 0 1664200 -389.35976 -389.35976 -0.61384593 -0.59903893 -0.61254658 -0.62995228 -389.35976 0 1664300 -389.35976 -389.35976 -0.032015582 -0.023561213 0.081859532 -0.15434506 -389.35976 0 1664400 -389.35976 -389.35976 -0.0038454953 0.0046191232 -0.0066144674 -0.0095411416 -389.35976 0 1664500 -389.35976 -389.35976 -6.697342e-05 -1.4749269e-05 1.6839518e-05 -0.00020301051 -389.35976 0 1664600 -389.35976 -389.35976 -3.7423519e-05 -1.8206829e-05 -2.0306354e-05 -7.3757374e-05 -389.35976 0 1664700 -389.35976 -389.35976 5.961249e-10 1.1728396e-08 -7.1324841e-10 -9.2267726e-09 -389.35976 0 1664753 -389.35976 -389.35976 -1.1557557e-09 1.9186137e-09 6.5103126e-09 -1.1896193e-08 -389.35976 0 Loop time of 0.778017 on 1 procs for 994 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 = -389.353880993 -389.359763629 -389.359763629 Force two-norm initial, final = 0.7504 2.14898e-11 Force max component initial, final = 0.694371 1.43265e-11 Final line search alpha, max atom move = 1 1.43265e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63383 | 0.63383 | 0.63383 | 0.0 | 81.47 Neigh | 0.043643 | 0.043643 | 0.043643 | 0.0 | 5.61 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 3.29 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.12 Other | | 0.07383 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1664753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664753 -389.44926 -389.44926 -211.11093 -152.94663 3.4679465 -483.85411 -389.44926 0 1664800 -389.45341 -389.45341 23.555381 38.962972 34.151197 -2.4480273 -389.45341 0 1664900 -389.45352 -389.45352 -1.5875941 -1.4179445 -2.2243849 -1.1204529 -389.45352 0 1665000 -389.45353 -389.45353 -0.56208215 -0.62773403 -0.320177 -0.73833543 -389.45353 0 1665100 -389.45353 -389.45353 -0.98966116 -1.2382521 -0.72661894 -1.0041124 -389.45353 0 1665200 -389.45353 -389.45353 0.018548746 -0.017589955 -0.0057958005 0.079031995 -389.45353 0 1665300 -389.45353 -389.45353 3.2336225e-05 9.9349247e-05 4.4079329e-05 -4.64199e-05 -389.45353 0 1665400 -389.45353 -389.45353 -3.2333888e-05 -4.1260278e-05 -5.948478e-05 3.7433949e-06 -389.45353 0 1665500 -389.45353 -389.45353 2.8461956e-07 3.5193121e-07 3.3903587e-07 1.6289159e-07 -389.45353 0 1665600 -389.45353 -389.45353 -8.9801466e-09 -1.6678554e-08 -1.2262495e-08 2.0006085e-09 -389.45353 0 1665664 -389.45353 -389.45353 1.2703871e-08 1.3725836e-08 1.4166835e-08 1.0218941e-08 -389.45353 0 Loop time of 0.699637 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449258773 -389.453526507 -389.453526507 Force two-norm initial, final = 0.650254 2.87461e-11 Force max component initial, final = 0.582383 1.7045e-11 Final line search alpha, max atom move = 1 1.7045e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57849 | 0.57849 | 0.57849 | 0.0 | 82.68 Neigh | 0.030636 | 0.030636 | 0.030636 | 0.0 | 4.38 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 3.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.12 Other | | 0.06685 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1665664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665664 -389.52257 -389.52257 -151.66357 -165.41 42.85942 -332.44014 -389.52257 0 1665700 -389.52486 -389.52486 2.2762019 2.4152578 1.4061428 3.0072051 -389.52486 0 1665800 -389.52493 -389.52493 0.80779589 0.59519699 0.91507014 0.91312055 -389.52493 0 1665900 -389.52493 -389.52493 -0.11481938 0.34581381 -1.0636569 0.37338499 -389.52493 0 1666000 -389.52493 -389.52493 -0.15217656 0.19643039 -0.035837018 -0.61712306 -389.52493 0 1666100 -389.52493 -389.52493 0.01645142 0.02030292 0.014439241 0.0146121 -389.52493 0 1666200 -389.52493 -389.52493 2.1548823e-05 2.4816524e-05 5.4795763e-05 -1.4965818e-05 -389.52493 0 1666300 -389.52493 -389.52493 1.9530331e-07 2.4285551e-07 1.8236541e-07 1.60689e-07 -389.52493 0 1666394 -389.52493 -389.52493 -1.474658e-09 -1.0449092e-09 -1.9715283e-09 -1.4075365e-09 -389.52493 0 Loop time of 0.559327 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522572773 -389.524931377 -389.524931377 Force two-norm initial, final = 0.480016 7.19839e-12 Force max component initial, final = 0.400031 2.37151e-12 Final line search alpha, max atom move = 1 2.37151e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47031 | 0.47031 | 0.47031 | 0.0 | 84.09 Neigh | 0.014999 | 0.014999 | 0.014999 | 0.0 | 2.68 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 3.23 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05518 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1666394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666394 -389.57022 -389.57022 -84.805733 -147.03088 64.487961 -171.87429 -389.57022 0 1666400 -389.5709 -389.5709 -39.939884 -33.738444 -46.689898 -39.391311 -389.5709 0 1666500 -389.57108 -389.57108 0.86163586 0.75349703 0.91201963 0.91939093 -389.57108 0 1666600 -389.57108 -389.57108 0.10259133 0.39507216 0.15774345 -0.24504162 -389.57108 0 1666700 -389.57108 -389.57108 0.31126765 0.34731764 0.36980411 0.21668121 -389.57108 0 1666800 -389.57108 -389.57108 0.0025290222 0.0025391719 0.0025198802 0.0025280146 -389.57108 0 1666900 -389.57108 -389.57108 8.8866322e-06 -5.415426e-05 7.0957581e-05 9.856576e-06 -389.57108 0 1667000 -389.57108 -389.57108 1.8420958e-09 3.1903213e-09 -5.2192101e-11 2.3881582e-09 -389.57108 0 1667062 -389.57108 -389.57108 2.3116865e-09 4.8419079e-09 4.4779822e-10 1.6453534e-09 -389.57108 0 Loop time of 0.506816 on 1 procs for 668 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 = -389.570223765 -389.571081721 -389.571081721 Force two-norm initial, final = 0.300348 7.54611e-12 Force max component initial, final = 0.206781 5.82537e-12 Final line search alpha, max atom move = 1 5.82537e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42532 | 0.42532 | 0.42532 | 0.0 | 83.92 Neigh | 0.015267 | 0.015267 | 0.015267 | 0.0 | 3.01 Comm | 0.016193 | 0.016193 | 0.016193 | 0.0 | 3.19 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.13 Other | | 0.04927 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1667062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667062 -389.59302 -389.59302 -7.8776049 -80.756613 75.204105 -18.080307 -389.59302 0 1667100 -389.5931 -389.5931 -0.27812223 -0.17140886 -0.36571994 -0.2972379 -389.5931 0 1667200 -389.5931 -389.5931 -0.087220848 -0.014519563 -0.066527778 -0.1806152 -389.5931 0 1667300 -389.5931 -389.5931 -0.097581761 -0.035341238 -0.028933658 -0.22847039 -389.5931 0 1667400 -389.5931 -389.5931 -0.039743717 -0.030386653 -0.069130316 -0.019714181 -389.5931 0 1667500 -389.5931 -389.5931 -3.3893474e-05 -3.2895224e-05 -3.5918316e-05 -3.2866881e-05 -389.5931 0 1667600 -389.5931 -389.5931 -3.7199433e-07 -1.2280285e-07 5.5115201e-07 -1.5443321e-06 -389.5931 0 1667700 -389.5931 -389.5931 -5.8746138e-08 -5.8149475e-08 -8.0573485e-08 -3.7515455e-08 -389.5931 0 1667800 -389.5931 -389.5931 -1.5657686e-09 -1.1021887e-09 -2.8174532e-09 -7.7766391e-10 -389.5931 0 1667801 -389.5931 -389.5931 1.8088424e-09 -5.4960759e-10 -2.7472751e-09 8.7234098e-09 -389.5931 0 Loop time of 0.519819 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593022186 -389.593098005 -389.593098005 Force two-norm initial, final = 0.138041 1.1663e-11 Force max component initial, final = 0.0971467 1.0494e-11 Final line search alpha, max atom move = 1 1.0494e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45056 | 0.45056 | 0.45056 | 0.0 | 86.68 Neigh | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.20 Comm | 0.016157 | 0.016157 | 0.016157 | 0.0 | 3.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.13 Other | | 0.05126 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1667801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667801 -389.59306 -389.59306 33.846311 -33.837308 76.738715 58.637528 -389.59306 0 1667900 -389.5931 -389.5931 1.1121337 1.3316388 1.1024912 0.90227115 -389.5931 0 1668000 -389.5931 -389.5931 0.19651227 0.12530343 0.21479053 0.24944286 -389.5931 0 1668100 -389.5931 -389.5931 -0.0086656377 -0.0087811243 -0.0097986102 -0.0074171787 -389.5931 0 1668200 -389.5931 -389.5931 0.00021702148 0.0032062616 -0.0026676487 0.00011245155 -389.5931 0 1668300 -389.5931 -389.5931 1.7441356e-08 -4.9743356e-07 -2.8958351e-07 8.3934114e-07 -389.5931 0 1668400 -389.5931 -389.5931 1.4685273e-08 -5.9560854e-09 1.9937745e-09 4.801813e-08 -389.5931 0 1668453 -389.5931 -389.5931 3.1439268e-09 3.6112559e-09 4.2410969e-09 1.5794276e-09 -389.5931 0 Loop time of 0.51726 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593061411 -389.59309599 -389.59309599 Force two-norm initial, final = 0.123908 8.38695e-12 Force max component initial, final = 0.0923123 5.10156e-12 Final line search alpha, max atom move = 1 5.10156e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44189 | 0.44189 | 0.44189 | 0.0 | 85.43 Neigh | 0.0045803 | 0.0045803 | 0.0045803 | 0.0 | 0.89 Comm | 0.016261 | 0.016261 | 0.016261 | 0.0 | 3.14 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.13 Other | | 0.05372 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668453 -389.57282 -389.57282 59.461955 -12.088192 79.043821 111.43024 -389.57282 0 1668500 -389.57305 -389.57305 -0.84261883 -1.0557979 -0.69489917 -0.77715946 -389.57305 0 1668600 -389.57305 -389.57305 0.036596281 0.04530545 0.036208797 0.028274596 -389.57305 0 1668700 -389.57305 -389.57305 0.048434184 0.050638744 0.061944633 0.032719175 -389.57305 0 1668800 -389.57305 -389.57305 0.0027610066 0.0026196008 0.0029660959 0.0026973231 -389.57305 0 1668900 -389.57305 -389.57305 -3.8238465e-05 -4.3887517e-05 -3.364327e-05 -3.7184608e-05 -389.57305 0 1669000 -389.57305 -389.57305 1.7805923e-09 6.6778544e-09 1.3975979e-09 -2.7336753e-09 -389.57305 0 1669016 -389.57305 -389.57305 -1.0774711e-09 1.7029948e-10 -3.0086343e-09 -3.9407863e-10 -389.57305 0 Loop time of 0.408762 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572824361 -389.573052425 -389.573052425 Force two-norm initial, final = 0.173155 1.36728e-11 Force max component initial, final = 0.13405 3.6194e-12 Final line search alpha, max atom move = 1 3.6194e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34941 | 0.34941 | 0.34941 | 0.0 | 85.48 Neigh | 0.0052392 | 0.0052392 | 0.0052392 | 0.0 | 1.28 Comm | 0.01296 | 0.01296 | 0.01296 | 0.0 | 3.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.12 Other | | 0.0405 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669016 -389.53743 -389.53743 36.203012 -61.816293 82.026968 88.398361 -389.53743 0 1669100 -389.53774 -389.53774 -0.94776325 -1.0056506 -0.4854958 -1.3521433 -389.53774 0 1669200 -389.53774 -389.53774 0.0072647583 0.0015415242 0.0094026283 0.010850122 -389.53774 0 1669300 -389.53774 -389.53774 -9.7779702e-05 -0.0015007004 0.0018152031 -0.00060784184 -389.53774 0 1669400 -389.53774 -389.53774 -3.3301574e-05 -3.3397777e-05 -3.3619899e-05 -3.2887045e-05 -389.53774 0 1669500 -389.53774 -389.53774 1.2054742e-09 -1.4469873e-07 -9.9524573e-08 2.4783973e-07 -389.53774 0 1669586 -389.53774 -389.53774 -3.864622e-09 -4.2761789e-09 -4.2072216e-09 -3.1104655e-09 -389.53774 0 Loop time of 0.425228 on 1 procs for 570 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 = -389.537427944 -389.537743203 -389.537743203 Force two-norm initial, final = 0.176503 1.0072e-11 Force max component initial, final = 0.10635 5.14537e-12 Final line search alpha, max atom move = 1 5.14537e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3623 | 0.3623 | 0.3623 | 0.0 | 85.20 Neigh | 0.0072315 | 0.0072315 | 0.0072315 | 0.0 | 1.70 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 3.15 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.04173 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669586 -389.56013 -389.56013 -69.115552 -16.375791 -53.359659 -137.6112 -389.56013 0 1669600 -389.56044 -389.56044 -2.8590873 -4.3254557 -3.0147893 -1.2370168 -389.56044 0 1669700 -389.56047 -389.56047 -4.858974 -4.1150953 -7.8026466 -2.6591802 -389.56047 0 1669800 -389.56048 -389.56048 -1.3954312 -1.5921859 -0.013721984 -2.5803858 -389.56048 0 1669900 -389.56048 -389.56048 0.34082573 0.36857174 0.68931526 -0.035409808 -389.56048 0 1670000 -389.56048 -389.56048 -0.015324759 0.0042159717 -0.010317147 -0.039873102 -389.56048 0 1670079 -389.56048 -389.56048 0.0027386142 0.0028493523 0.002710927 0.0026555632 -389.56048 0 Loop time of 0.432885 on 1 procs for 493 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 = -389.560132845 -389.560475893 -389.560475893 Force two-norm initial, final = 0.189259 6.35631e-06 Force max component initial, final = 0.165563 3.42772e-06 Final line search alpha, max atom move = 1 3.42772e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33938 | 0.33938 | 0.33938 | 0.0 | 78.40 Neigh | 0.037129 | 0.037129 | 0.037129 | 0.0 | 8.58 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 3.39 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.12 Other | | 0.04107 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1670079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670079 -389.51887 -389.51887 18.238106 -75.10817 96.075815 33.746673 -389.51887 0 1670100 -389.51915 -389.51915 -0.86131558 -0.76880148 -0.21433318 -1.6008121 -389.51915 0 1670200 -389.51915 -389.51915 -0.043235965 0.0080332247 -0.10364563 -0.034095492 -389.51915 0 1670245 -389.51915 -389.51915 -0.013558098 -0.0087128605 -0.034800707 0.0028392735 -389.51915 0 Loop time of 0.133975 on 1 procs for 166 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 = -389.518874384 -389.519148584 -389.519148584 Force two-norm initial, final = 0.165823 8.20174e-05 Force max component initial, final = 0.115581 4.18618e-05 Final line search alpha, max atom move = 1 4.18618e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11171 | 0.11171 | 0.11171 | 0.0 | 83.38 Neigh | 0.0044649 | 0.0044649 | 0.0044649 | 0.0 | 3.33 Comm | 0.004257 | 0.004257 | 0.004257 | 0.0 | 3.18 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.12 Other | | 0.01334 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1670245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670245 -389.47522 -389.47522 64.357027 12.663832 103.13043 77.27682 -389.47522 0 1670300 -389.47558 -389.47558 -0.0019110738 -0.1084689 0.10954646 -0.0068107787 -389.47558 0 1670400 -389.47558 -389.47558 0.012070165 0.0021163448 0.020132284 0.013961865 -389.47558 0 1670417 -389.47558 -389.47558 -0.004076297 0.00030451375 -0.010475586 -0.0020578189 -389.47558 0 Loop time of 0.139642 on 1 procs for 172 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 = -389.475219376 -389.475577541 -389.475577541 Force two-norm initial, final = 0.171961 1.45211e-05 Force max component initial, final = 0.124071 1.26029e-05 Final line search alpha, max atom move = 1 1.26029e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11288 | 0.11288 | 0.11288 | 0.0 | 80.84 Neigh | 0.0085866 | 0.0085866 | 0.0085866 | 0.0 | 6.15 Comm | 0.0046625 | 0.0046625 | 0.0046625 | 0.0 | 3.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.11 Other | | 0.01333 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1670417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670417 -389.43374 -389.43374 182.86188 212.68844 106.20917 229.68803 -389.43374 0 1670500 -389.4345 -389.4345 2.0627078 3.612106 2.5705318 0.0054854924 -389.4345 0 1670600 -389.43451 -389.43451 -0.026837201 -0.045425614 -0.012388917 -0.022697071 -389.43451 0 1670700 -389.43451 -389.43451 -0.00017857702 -0.0019987888 0.00073827048 0.00072478722 -389.43451 0 1670800 -389.43451 -389.43451 -9.7772183e-05 -0.00019931066 5.4800074e-06 -9.94859e-05 -389.43451 0 1670900 -389.43451 -389.43451 -2.8024102e-09 -1.2431285e-08 -1.0079668e-08 1.4103723e-08 -389.43451 0 1670943 -389.43451 -389.43451 2.8435818e-10 -6.4468049e-10 -5.0774037e-10 2.0054954e-09 -389.43451 0 Loop time of 0.398255 on 1 procs for 526 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 = -389.433738287 -389.434506693 -389.434506693 Force two-norm initial, final = 0.407514 4.10586e-12 Force max component initial, final = 0.276348 2.41313e-12 Final line search alpha, max atom move = 1 2.41313e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33595 | 0.33595 | 0.33595 | 0.0 | 84.36 Neigh | 0.010282 | 0.010282 | 0.010282 | 0.0 | 2.58 Comm | 0.012593 | 0.012593 | 0.012593 | 0.0 | 3.16 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.12 Other | | 0.03885 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1670943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670943 -389.39711 -389.39711 281.38575 349.62358 98.966198 395.56747 -389.39711 0 1671000 -389.39845 -389.39845 24.200408 38.212485 14.680654 19.708085 -389.39845 0 1671100 -389.39849 -389.39849 -0.37667674 -1.1747119 0.45239941 -0.40771769 -389.39849 0 1671200 -389.39849 -389.39849 -0.065830188 0.10389269 -0.13700479 -0.16437846 -389.39849 0 1671300 -389.39849 -389.39849 0.01438524 0.018441696 0.08063318 -0.055919156 -389.39849 0 1671400 -389.39849 -389.39849 0.00065392386 0.00067702445 0.00062630865 0.0006584385 -389.39849 0 1671500 -389.39849 -389.39849 -3.6987555e-10 -8.5235055e-08 6.7833443e-07 -5.94209e-07 -389.39849 0 1671563 -389.39849 -389.39849 1.3321212e-08 2.6915874e-08 2.2322901e-08 -9.2751398e-09 -389.39849 0 Loop time of 0.50803 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397114596 -389.398494142 -389.398494142 Force two-norm initial, final = 0.653731 4.57039e-11 Force max component initial, final = 0.476035 3.23927e-11 Final line search alpha, max atom move = 1 3.23927e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41783 | 0.41783 | 0.41783 | 0.0 | 82.24 Neigh | 0.022829 | 0.022829 | 0.022829 | 0.0 | 4.49 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 3.31 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.04979 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 1671563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671563 -389.36739 -389.36739 284.48843 306.62752 69.137261 477.70052 -389.36739 0 1671600 -389.36877 -389.36877 -17.098609 -27.377057 -11.358843 -12.559926 -389.36877 0 1671700 -389.3689 -389.3689 -1.7245176 1.8396466 -4.0591198 -2.9540796 -389.3689 0 1671800 -389.36894 -389.36894 -6.8854126 -7.7149766 -5.159044 -7.7822172 -389.36894 0 1671900 -389.36894 -389.36894 0.062123939 0.021624751 0.078310422 0.086436643 -389.36894 0 1672000 -389.36894 -389.36894 -0.0078641649 -0.0082628927 -0.006744435 -0.0085851669 -389.36894 0 1672032 -389.36894 -389.36894 -0.0025218291 -0.0027104773 -0.0022217364 -0.0026332736 -389.36894 0 Loop time of 0.394473 on 1 procs for 469 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 = -389.367391067 -389.368942729 -389.368942729 Force two-norm initial, final = 0.69383 5.32243e-06 Force max component initial, final = 0.575083 3.26346e-06 Final line search alpha, max atom move = 1 3.26346e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30153 | 0.30153 | 0.30153 | 0.0 | 76.44 Neigh | 0.043436 | 0.043436 | 0.043436 | 0.0 | 11.01 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 3.50 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.11 Other | | 0.03518 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1672032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672032 -389.34564 -389.34564 228.29614 179.08877 33.987523 471.81214 -389.34564 0 1672100 -389.34689 -389.34689 5.5108731 8.7532977 4.2092272 3.5700946 -389.34689 0 1672200 -389.34692 -389.34692 1.8168302 4.2905215 -0.30471749 1.4646864 -389.34692 0 1672300 -389.34692 -389.34692 0.50334178 0.65397676 0.38240186 0.4736467 -389.34692 0 1672400 -389.34692 -389.34692 -0.024678675 0.52723949 -0.1928601 -0.40841542 -389.34692 0 1672500 -389.34693 -389.34693 -0.0073048247 -0.0065300388 -0.0092891712 -0.0060952641 -389.34693 0 1672600 -389.34693 -389.34693 -5.0757988e-05 0.00013938738 -7.8854045e-05 -0.00021280729 -389.34693 0 1672658 -389.34693 -389.34693 -5.0870811e-05 -4.5131516e-05 -5.303451e-05 -5.4446406e-05 -389.34693 0 Loop time of 0.502583 on 1 procs for 626 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 = -389.345640317 -389.346925065 -389.346925065 Force two-norm initial, final = 0.61267 1.08485e-07 Force max component initial, final = 0.568204 6.55577e-08 Final line search alpha, max atom move = 1 6.55577e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39949 | 0.39949 | 0.39949 | 0.0 | 79.49 Neigh | 0.038226 | 0.038226 | 0.038226 | 0.0 | 7.61 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.41 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.12 Other | | 0.04696 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672658 -389.33078 -389.33078 137.88296 8.2129983 -1.9357935 407.37167 -389.33078 0 1672700 -389.33157 -389.33157 -9.1219216 38.842816 -55.443502 -10.765079 -389.33157 0 1672800 -389.33164 -389.33164 1.8229673 4.2515754 0.8437452 0.37358132 -389.33164 0 1672900 -389.33164 -389.33164 1.4647488 2.633602 -0.094828531 1.8554727 -389.33164 0 1673000 -389.33165 -389.33165 -1.383923 -0.60904148 -2.2337252 -1.3090024 -389.33165 0 1673100 -389.33165 -389.33165 -0.10117045 0.11935603 -0.18311123 -0.23975616 -389.33165 0 1673200 -389.33165 -389.33165 -0.33013038 -0.37383637 -0.30140742 -0.31514735 -389.33165 0 1673300 -389.33165 -389.33165 -0.0020090524 -0.047722467 0.017935242 0.023760068 -389.33165 0 1673400 -389.33165 -389.33165 -6.0375955e-06 1.2919395e-05 4.852865e-05 -7.9560832e-05 -389.33165 0 1673500 -389.33165 -389.33165 7.275162e-08 4.6148963e-07 1.4994036e-07 -3.9317513e-07 -389.33165 0 1673600 -389.33165 -389.33165 4.2398505e-10 5.0108378e-10 -2.9408535e-10 1.0649567e-09 -389.33165 0 1673649 -389.33165 -389.33165 -8.1839595e-10 -6.4337315e-10 -2.6277463e-10 -1.5490401e-09 -389.33165 0 Loop time of 0.777941 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33077937 -389.331647037 -389.331647037 Force two-norm initial, final = 0.492983 8.92176e-12 Force max component initial, final = 0.490745 2.60798e-12 Final line search alpha, max atom move = 1 2.60798e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6508 | 0.6508 | 0.6508 | 0.0 | 83.66 Neigh | 0.02547 | 0.02547 | 0.02547 | 0.0 | 3.27 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 3.31 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.12 Other | | 0.07476 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1673649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673649 -389.32106 -389.32106 47.348195 -155.51401 -38.487472 336.04607 -389.32106 0 1673700 -389.32163 -389.32163 -23.618369 -1.4994466 -52.369842 -16.98582 -389.32163 0 1673800 -389.3217 -389.3217 -6.8715883 -9.1041926 -4.2952272 -7.2153452 -389.3217 0 1673900 -389.3217 -389.3217 -0.79172792 -1.3536342 -0.14111984 -0.8804297 -389.3217 0 1674000 -389.3217 -389.3217 0.26279997 0.0072540271 0.27784915 0.50329673 -389.3217 0 1674100 -389.3217 -389.3217 0.10832421 -0.086967467 0.15688145 0.25505865 -389.3217 0 1674200 -389.3217 -389.3217 -0.00070715793 0.00055554543 -0.0003049954 -0.0023720238 -389.3217 0 1674300 -389.3217 -389.3217 -6.7738364e-07 -1.8179779e-05 3.1693707e-06 1.2978257e-05 -389.3217 0 1674400 -389.3217 -389.3217 -3.7253299e-08 -1.8081968e-06 -2.9935241e-06 4.689961e-06 -389.3217 0 1674500 -389.3217 -389.3217 -1.2892371e-08 -1.7372513e-08 -8.7345501e-09 -1.257005e-08 -389.3217 0 1674581 -389.3217 -389.3217 -1.3523753e-09 2.587398e-09 2.8956612e-10 -6.93409e-09 -389.3217 0 Loop time of 0.742042 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321063086 -389.321704289 -389.321704289 Force two-norm initial, final = 0.450485 8.96707e-12 Force max component initial, final = 0.404898 8.35123e-12 Final line search alpha, max atom move = 1 8.35123e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60504 | 0.60504 | 0.60504 | 0.0 | 81.54 Neigh | 0.041415 | 0.041415 | 0.041415 | 0.0 | 5.58 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 3.40 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.13 Other | | 0.06926 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1674581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674581 -389.31616 -389.31616 -4.1204759 -216.82915 -56.851112 261.31883 -389.31616 0 1674600 -389.31653 -389.31653 1.6477851 3.8169403 2.2003157 -1.0739008 -389.31653 0 1674700 -389.31662 -389.31662 -0.11179787 -1.0233952 -0.90852024 1.5965218 -389.31662 0 1674800 -389.31662 -389.31662 -0.75686405 -0.78185503 -0.70758029 -0.78115682 -389.31662 0 1674900 -389.31662 -389.31662 0.00020572965 9.4565993e-05 0.0011731749 -0.00065055191 -389.31662 0 1674938 -389.31662 -389.31662 -4.4361778e-06 -4.2044631e-06 -4.3175633e-06 -4.786507e-06 -389.31662 0 Loop time of 0.298481 on 1 procs for 357 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.316163794 -389.316624936 -389.316624936 Force two-norm initial, final = 0.416897 1.89764e-07 Force max component initial, final = 0.314886 3.84901e-08 Final line search alpha, max atom move = 0.5 1.9245e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23931 | 0.23931 | 0.23931 | 0.0 | 80.18 Neigh | 0.020495 | 0.020495 | 0.020495 | 0.0 | 6.87 Comm | 0.010365 | 0.010365 | 0.010365 | 0.0 | 3.47 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.15 Other | | 0.02777 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674938 -389.31786 -389.31786 -38.502542 -190.01343 -59.049921 133.55572 -389.31786 0 1675000 -389.31811 -389.31811 -4.384821 -8.6719897 -5.3343466 0.85187323 -389.31811 0 1675100 -389.31812 -389.31812 -0.0017492961 -0.04522043 -0.0057905035 0.045763045 -389.31812 0 1675200 -389.31812 -389.31812 -0.015248791 -0.01576371 -0.015599379 -0.014383284 -389.31812 0 1675300 -389.31812 -389.31812 -0.0037835066 -0.0046148114 -0.0035192984 -0.00321641 -389.31812 0 1675400 -389.31812 -389.31812 -6.8426038e-09 1.1212292e-06 3.8468603e-07 -1.526443e-06 -389.31812 0 1675500 -389.31812 -389.31812 8.9108171e-09 8.9074977e-09 -2.3177622e-09 2.0142716e-08 -389.31812 0 1675592 -389.31812 -389.31812 -2.6193981e-09 -8.4542421e-10 -5.9328756e-09 -1.0798945e-09 -389.31812 0 Loop time of 0.51021 on 1 procs for 654 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 = -389.317856642 -389.318115199 -389.318115199 Force two-norm initial, final = 0.293243 1.09371e-11 Force max component initial, final = 0.228969 7.14914e-12 Final line search alpha, max atom move = 1 7.14914e-12 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 84.90 Neigh | 0.009207 | 0.009207 | 0.009207 | 0.0 | 1.80 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 3.27 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.13 Other | | 0.05037 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1675592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675592 -389.32662 -389.32662 -60.810294 -133.24737 -56.853248 7.6697334 -389.32662 0 1675600 -389.3269 -389.3269 36.191717 69.309339 27.216457 12.049354 -389.3269 0 1675700 -389.32694 -389.32694 0.047765206 0.094348205 0.05165915 -0.0027117368 -389.32694 0 1675800 -389.32694 -389.32694 0.0075386546 0.012813493 0.012235239 -0.0024327687 -389.32694 0 1675900 -389.32694 -389.32694 0.0004988982 0.00051901617 0.0004484329 0.00052924552 -389.32694 0 1676000 -389.32694 -389.32694 3.5422402e-08 -4.8286247e-06 2.8889978e-06 2.0458941e-06 -389.32694 0 1676100 -389.32694 -389.32694 7.9528649e-09 8.100562e-09 9.1265198e-09 6.6315128e-09 -389.32694 0 1676122 -389.32694 -389.32694 -9.925207e-09 2.4568952e-09 -1.3544704e-08 -1.8687812e-08 -389.32694 0 Loop time of 0.415667 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326623941 -389.326938023 -389.326938023 Force two-norm initial, final = 0.185684 2.85587e-11 Force max component initial, final = 0.160558 2.25146e-11 Final line search alpha, max atom move = 1 2.25146e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35302 | 0.35302 | 0.35302 | 0.0 | 84.93 Neigh | 0.0074596 | 0.0074596 | 0.0074596 | 0.0 | 1.79 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 3.26 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Other | | 0.04098 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1676122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676122 -389.34089 -389.34089 -79.897352 -114.7678 -56.435161 -68.48909 -389.34089 0 1676200 -389.34128 -389.34128 0.2149644 -0.5510526 0.41231826 0.78362754 -389.34128 0 1676300 -389.34128 -389.34128 0.52253835 2.1259876 -0.38230899 -0.17606359 -389.34128 0 1676400 -389.34128 -389.34128 0.82403483 1.0623886 0.96460919 0.44510667 -389.34128 0 1676500 -389.34128 -389.34128 -0.13712559 -0.30546836 0.30523022 -0.41113862 -389.34128 0 1676600 -389.34128 -389.34128 -0.0033772546 0.0068017261 -0.045867239 0.028933749 -389.34128 0 1676627 -389.34128 -389.34128 -0.0018519843 -0.001970603 -0.0018338637 -0.0017514862 -389.34128 0 Loop time of 0.376224 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340889146 -389.341281067 -389.341281067 Force two-norm initial, final = 0.185448 4.4073e-06 Force max component initial, final = 0.138275 2.3741e-06 Final line search alpha, max atom move = 1 2.3741e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31855 | 0.31855 | 0.31855 | 0.0 | 84.67 Neigh | 0.0090203 | 0.0090203 | 0.0090203 | 0.0 | 2.40 Comm | 0.012503 | 0.012503 | 0.012503 | 0.0 | 3.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.11 Other | | 0.03563 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 1676627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676627 -389.35547 -389.35547 -84.756742 -104.70787 -50.84263 -98.719732 -389.35547 0 1676700 -389.3558 -389.3558 17.171135 21.843185 17.607727 12.062494 -389.3558 0 1676800 -389.35582 -389.35582 -0.97967868 -0.87041718 -1.0647056 -1.0039133 -389.35582 0 1676900 -389.35582 -389.35582 0.1055348 0.24388882 -0.11725157 0.18996715 -389.35582 0 1677000 -389.35582 -389.35582 0.006464097 -0.009374533 0.020627361 0.0081394633 -389.35582 0 1677100 -389.35582 -389.35582 0.00033482562 0.0028095913 -0.00066326739 -0.001141847 -389.35582 0 1677200 -389.35582 -389.35582 3.2789583e-06 1.5244973e-05 -1.0222038e-05 4.81394e-06 -389.35582 0 1677300 -389.35582 -389.35582 4.8005792e-09 -1.0993252e-08 3.7103187e-09 2.1684671e-08 -389.35582 0 1677400 -389.35582 -389.35582 -1.0661598e-08 -1.2475373e-08 -8.7272964e-09 -1.0782125e-08 -389.35582 0 1677411 -389.35582 -389.35582 1.1836616e-08 1.2928587e-08 8.0127063e-09 1.4568555e-08 -389.35582 0 Loop time of 0.642436 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35546981 -389.355818835 -389.355818835 Force two-norm initial, final = 0.191434 2.78254e-11 Force max component initial, final = 0.126134 1.75493e-11 Final line search alpha, max atom move = 1 1.75493e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51569 | 0.51569 | 0.51569 | 0.0 | 80.27 Neigh | 0.043405 | 0.043405 | 0.043405 | 0.0 | 6.76 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 3.47 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.12 Other | | 0.06012 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 104 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 : 1677411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677411 -389.36337 -389.36337 -36.050952 -24.021341 -34.995771 -49.135743 -389.36337 0 1677500 -389.36344 -389.36344 -2.0766747 -0.95872572 -1.4185901 -3.8527084 -389.36344 0 1677600 -389.36344 -389.36344 -1.1861792 -1.3172198 -0.81191575 -1.429402 -389.36344 0 1677700 -389.36344 -389.36344 0.25624869 0.24417539 0.31422411 0.21034658 -389.36344 0 1677800 -389.36344 -389.36344 0.0010216207 0.017036688 0.085892032 -0.099863858 -389.36344 0 1677900 -389.36344 -389.36344 6.4473334e-07 1.9839932e-06 1.842059e-06 -1.8918522e-06 -389.36344 0 1678000 -389.36344 -389.36344 7.5250279e-08 -2.1659384e-08 1.6625031e-07 8.1159915e-08 -389.36344 0 1678089 -389.36344 -389.36344 2.3446724e-09 2.6771537e-09 -7.6805299e-10 5.1249165e-09 -389.36344 0 Loop time of 0.510043 on 1 procs for 678 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 = -389.363371717 -389.363442285 -389.363442285 Force two-norm initial, final = 0.081592 9.62292e-12 Force max component initial, final = 0.0591799 6.17256e-12 Final line search alpha, max atom move = 1 6.17256e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43428 | 0.43428 | 0.43428 | 0.0 | 85.15 Neigh | 0.0079603 | 0.0079603 | 0.0079603 | 0.0 | 1.56 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 3.19 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.13 Other | | 0.05075 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 1678089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678089 -389.35963 -389.35963 29.621529 72.293396 -17.249022 33.820213 -389.35963 0 1678100 -389.35966 -389.35966 1.0933769 1.1204018 0.97096308 1.1887658 -389.35966 0 1678200 -389.35967 -389.35967 0.02368046 0.020654109 0.025201725 0.025185547 -389.35967 0 1678300 -389.35967 -389.35967 -0.0046032958 0.0019549607 -0.0021783397 -0.013586508 -389.35967 0 1678400 -389.35967 -389.35967 -0.00013506247 -0.00014314507 -0.00013199379 -0.00013004855 -389.35967 0 1678500 -389.35967 -389.35967 7.4747493e-08 -4.40783e-07 1.0963622e-06 -4.3133669e-07 -389.35967 0 1678600 -389.35967 -389.35967 1.3101399e-08 6.2071296e-08 -2.4925865e-08 2.1587681e-09 -389.35967 0 1678652 -389.35967 -389.35967 1.1044576e-08 1.0113302e-08 7.1039795e-09 1.5916446e-08 -389.35967 0 Loop time of 0.440506 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359634272 -389.359672193 -389.359672193 Force two-norm initial, final = 0.0996731 2.48017e-11 Force max component initial, final = 0.0870649 1.91688e-11 Final line search alpha, max atom move = 1 1.91688e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.379 | 0.379 | 0.379 | 0.0 | 86.04 Neigh | 0.0031404 | 0.0031404 | 0.0031404 | 0.0 | 0.71 Comm | 0.013672 | 0.013672 | 0.013672 | 0.0 | 3.10 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04405 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 1678652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678652 -389.34201 -389.34201 82.865479 146.13294 -5.7194861 108.18298 -389.34201 0 1678700 -389.34239 -389.34239 -3.3180042 -3.6880498 -4.2051763 -2.0607865 -389.34239 0 1678800 -389.3424 -389.3424 -0.1207789 -0.12370139 -0.11936823 -0.11926707 -389.3424 0 1678900 -389.3424 -389.3424 -0.00014861897 0.0029117761 0.0037833619 -0.0071409949 -389.3424 0 1678901 -389.3424 -389.3424 0.00085330338 0.00078612757 0.00060384766 0.0011699349 -389.3424 0 Loop time of 0.196465 on 1 procs for 249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342010339 -389.342401423 -389.342401423 Force two-norm initial, final = 0.225906 3.0647e-06 Force max component initial, final = 0.176002 1.40907e-06 Final line search alpha, max atom move = 1 1.40907e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1585 | 0.1585 | 0.1585 | 0.0 | 80.67 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 6.71 Comm | 0.0063248 | 0.0063248 | 0.0063248 | 0.0 | 3.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.12 Other | | 0.01818 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 1678901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678901 -389.31015 -389.31015 118.31288 182.87968 7.9818597 164.07709 -389.31015 0 1679000 -389.31115 -389.31115 3.9952752 2.9549011 3.028408 6.0025167 -389.31115 0 1679100 -389.31116 -389.31116 3.9390947 4.4088185 4.4806323 2.9278334 -389.31116 0 1679200 -389.31116 -389.31116 1.1649303 0.23313198 1.0339604 2.2276986 -389.31116 0 1679300 -389.31116 -389.31116 -0.046908687 0.12605237 0.0068014978 -0.27357993 -389.31116 0 1679400 -389.31116 -389.31116 -0.022545594 -0.018093868 -0.044162647 -0.0053802683 -389.31116 0 1679486 -389.31116 -389.31116 -0.0019784313 0.008009705 -0.0063678487 -0.0075771504 -389.31116 0 Loop time of 0.460075 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310152181 -389.311162348 -389.311162348 Force two-norm initial, final = 0.310946 1.63627e-05 Force max component initial, final = 0.220298 9.65006e-06 Final line search alpha, max atom move = 1 9.65006e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38976 | 0.38976 | 0.38976 | 0.0 | 84.72 Neigh | 0.009721 | 0.009721 | 0.009721 | 0.0 | 2.11 Comm | 0.0144 | 0.0144 | 0.0144 | 0.0 | 3.13 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.12 Other | | 0.04557 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1679486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679486 -389.26319 -389.26319 146.33987 185.58428 28.344259 225.09108 -389.26319 0 1679500 -389.26507 -389.26507 -3.1511033 -2.0811695 -2.2913406 -5.0807999 -389.26507 0 1679600 -389.26526 -389.26526 0.099927476 0.85062884 -1.0121704 0.46132396 -389.26526 0 1679700 -389.26527 -389.26527 0.0077471318 0.16041632 -0.21946826 0.082293333 -389.26527 0 1679800 -389.26527 -389.26527 0.013261183 0.023176626 0.016456049 0.00015087374 -389.26527 0 1679900 -389.26527 -389.26527 5.9034099e-05 -0.00038201059 0.00079018129 -0.0002310684 -389.26527 0 1680000 -389.26527 -389.26527 -1.7348997e-09 -9.9132621e-10 1.6391407e-09 -5.8525134e-09 -389.26527 0 1680045 -389.26527 -389.26527 1.3944629e-08 2.3911266e-08 -2.0036664e-09 1.9926288e-08 -389.26527 0 Loop time of 0.469423 on 1 procs for 559 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 = -389.263194607 -389.26526902 -389.26526902 Force two-norm initial, final = 0.383087 3.80647e-11 Force max component initial, final = 0.271213 2.88181e-11 Final line search alpha, max atom move = 1 2.88181e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38414 | 0.38414 | 0.38414 | 0.0 | 81.83 Neigh | 0.024172 | 0.024172 | 0.024172 | 0.0 | 5.15 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 3.22 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.12 Other | | 0.0453 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1680045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680045 -389.20106 -389.20106 132.98857 116.84756 48.317013 233.80113 -389.20106 0 1680100 -389.2041 -389.2041 16.696741 20.218173 18.42281 11.449239 -389.2041 0 1680200 -389.20412 -389.20412 0.90001888 0.50773735 1.5426126 0.64970671 -389.20412 0 1680300 -389.20412 -389.20412 1.0254349 1.362052 0.37245214 1.3418006 -389.20412 0 1680400 -389.20412 -389.20412 0.013340095 0.05169425 0.017384198 -0.029058162 -389.20412 0 1680500 -389.20412 -389.20412 0.010686686 0.011124625 0.010722624 0.010212809 -389.20412 0 1680512 -389.20412 -389.20412 -0.00060482092 -0.0049946196 0.010083393 -0.006903236 -389.20412 0 Loop time of 0.362978 on 1 procs for 467 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201064763 -389.204123666 -389.204123666 Force two-norm initial, final = 0.374164 1.60006e-05 Force max component initial, final = 0.281787 1.21548e-05 Final line search alpha, max atom move = 1 1.21548e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29183 | 0.29183 | 0.29183 | 0.0 | 80.40 Neigh | 0.026373 | 0.026373 | 0.026373 | 0.0 | 7.27 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 3.28 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.12 Other | | 0.0323 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 64 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 : 1680512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680512 -389.1246 -389.1246 98.281608 14.946688 63.760117 216.13802 -389.1246 0 1680600 -389.12818 -389.12818 0.15624357 -0.36806967 -0.19967015 1.0364705 -389.12818 0 1680700 -389.12818 -389.12818 0.0059530205 0.053231652 0.0056840113 -0.041056601 -389.12818 0 1680800 -389.12818 -389.12818 -0.014712935 -0.010970906 -0.014912002 -0.018255896 -389.12818 0 1680900 -389.12818 -389.12818 5.9705317e-05 -0.0036271638 0.002931506 0.00087477375 -389.12818 0 1681000 -389.12818 -389.12818 3.2842903e-08 6.1843508e-07 -3.4430455e-07 -1.7560182e-07 -389.12818 0 1681100 -389.12818 -389.12818 1.8230317e-09 -4.5955412e-10 7.772696e-09 -1.8440467e-09 -389.12818 0 1681161 -389.12818 -389.12818 2.8073576e-10 -2.2170032e-12 -1.0477297e-09 1.892154e-09 -389.12818 0 Loop time of 0.50661 on 1 procs for 649 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 = -389.124601727 -389.128182065 -389.128182065 Force two-norm initial, final = 0.349065 3.60112e-12 Force max component initial, final = 0.260563 2.28106e-12 Final line search alpha, max atom move = 1 2.28106e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42327 | 0.42327 | 0.42327 | 0.0 | 83.55 Neigh | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.57 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 3.20 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.0483 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1681161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681161 -389.036 -389.036 111.80471 -35.698362 90.283101 280.8294 -389.036 0 1681200 -389.04029 -389.04029 15.032549 12.292212 14.243102 18.562333 -389.04029 0 1681300 -389.04035 -389.04035 0.30451037 0.11147135 0.17464696 0.6274128 -389.04035 0 1681400 -389.04035 -389.04035 0.46271262 0.5159252 0.62703975 0.24517291 -389.04035 0 1681500 -389.04035 -389.04035 0.17914725 0.10883281 0.6694713 -0.24086236 -389.04035 0 1681600 -389.04036 -389.04036 0.029229259 0.034757136 0.016121356 0.036809285 -389.04036 0 1681700 -389.04036 -389.04036 9.979263e-06 2.1452033e-05 3.1812481e-05 -2.3326726e-05 -389.04036 0 1681761 -389.04036 -389.04036 -5.5497601e-07 -7.4453884e-06 3.3814299e-07 5.4423173e-06 -389.04036 0 Loop time of 0.481419 on 1 procs for 600 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 = -389.035996962 -389.040355308 -389.040355308 Force two-norm initial, final = 0.430414 2.9853e-08 Force max component initial, final = 0.338617 8.98207e-09 Final line search alpha, max atom move = 1 8.98207e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39972 | 0.39972 | 0.39972 | 0.0 | 83.03 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 3.89 Comm | 0.015384 | 0.015384 | 0.015384 | 0.0 | 3.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04689 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1681761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681761 -388.94175 -388.94175 171.9047 2.5751914 112.0756 401.0633 -388.94175 0 1681800 -388.94679 -388.94679 -3.7904993 -9.5809785 -10.977783 9.1872635 -388.94679 0 1681900 -388.94696 -388.94696 5.1589459 5.5475806 7.1357606 2.7934964 -388.94696 0 1682000 -388.94696 -388.94696 0.013006178 0.093477985 -0.22209112 0.16763166 -388.94696 0 1682100 -388.94696 -388.94696 -0.11238993 -0.10535673 -0.13775023 -0.094062829 -388.94696 0 1682161 -388.94696 -388.94696 -3.880683e-05 -7.3311652e-05 -0.00039745082 0.00035434198 -388.94696 0 Loop time of 0.395794 on 1 procs for 400 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941754257 -388.946962115 -388.946962115 Force two-norm initial, final = 0.559736 7.31403e-07 Force max component initial, final = 0.483709 4.79438e-07 Final line search alpha, max atom move = 1 4.79438e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27091 | 0.27091 | 0.27091 | 0.0 | 68.45 Neigh | 0.075315 | 0.075315 | 0.075315 | 0.0 | 19.03 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 4.02 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.10 Other | | 0.03316 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 175 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 : 1682161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682161 -388.85001 -388.85001 225.0027 54.714007 121.29943 498.99466 -388.85001 0 1682200 -388.8557 -388.8557 94.726146 73.22684 132.28724 78.664357 -388.8557 0 1682300 -388.85587 -388.85587 3.9339221 3.7076602 4.0927602 4.0013459 -388.85587 0 1682400 -388.85588 -388.85588 1.0182261 0.91420411 1.4751775 0.66529661 -388.85588 0 1682500 -388.85588 -388.85588 1.2798864 0.74129157 1.1155956 1.9827719 -388.85588 0 1682600 -388.85588 -388.85588 -0.0057722251 -0.024912696 0.02528214 -0.017686119 -388.85588 0 1682700 -388.85588 -388.85588 -1.3024182e-05 -4.3801332e-05 -3.6537416e-07 5.0941593e-06 -388.85588 0 1682800 -388.85588 -388.85588 -1.5050043e-07 8.2058686e-06 -6.8320532e-06 -1.8253166e-06 -388.85588 0 1682900 -388.85588 -388.85588 -2.926695e-07 -1.4012665e-07 -3.8248493e-07 -3.5539693e-07 -388.85588 0 1683000 -388.85588 -388.85588 -4.6871505e-09 -2.4250137e-09 -9.0889496e-09 -2.5474883e-09 -388.85588 0 1683058 -388.85588 -388.85588 3.0163575e-09 2.3976994e-09 3.7411351e-09 2.9102379e-09 -388.85588 0 Loop time of 0.686512 on 1 procs for 897 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 = -388.850010461 -388.855878773 -388.855878773 Force two-norm initial, final = 0.669363 1.0847e-11 Force max component initial, final = 0.602048 4.51549e-12 Final line search alpha, max atom move = 1 4.51549e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56855 | 0.56855 | 0.56855 | 0.0 | 82.82 Neigh | 0.030976 | 0.030976 | 0.030976 | 0.0 | 4.51 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 3.20 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.06403 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1683058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683058 -388.76698 -388.76698 218.55481 58.302266 100.27124 497.09092 -388.76698 0 1683100 -388.77229 -388.77229 -15.713135 -7.8995587 -42.12531 2.8854626 -388.77229 0 1683200 -388.77261 -388.77261 5.5945711 18.439214 -6.7292116 5.0737109 -388.77261 0 1683300 -388.77262 -388.77262 -0.31236133 -0.15718085 0.27784164 -1.0577448 -388.77262 0 1683400 -388.77262 -388.77262 -0.26844175 -0.17019475 0.061415552 -0.69654605 -388.77262 0 1683500 -388.77262 -388.77262 0.012470994 0.021101302 0.012729168 0.0035825113 -388.77262 0 1683600 -388.77262 -388.77262 -0.0033629615 -0.0018998369 -0.0036419394 -0.0045471083 -388.77262 0 1683700 -388.77262 -388.77262 2.9191084e-06 -2.2007118e-06 2.4899928e-06 8.4680442e-06 -388.77262 0 1683800 -388.77262 -388.77262 1.1958287e-06 3.3959281e-06 1.8559474e-06 -1.6643894e-06 -388.77262 0 1683868 -388.77262 -388.77262 3.6706704e-08 5.261061e-09 4.9191764e-08 5.5667288e-08 -388.77262 0 Loop time of 0.66619 on 1 procs for 810 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 = -388.766976483 -388.772620371 -388.772620371 Force two-norm initial, final = 0.65699 9.01705e-11 Force max component initial, final = 0.600053 6.71942e-11 Final line search alpha, max atom move = 1 6.71942e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53938 | 0.53938 | 0.53938 | 0.0 | 80.96 Neigh | 0.041185 | 0.041185 | 0.041185 | 0.0 | 6.18 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 3.30 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.12 Other | | 0.06273 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683868 -388.69516 -388.69516 201.11681 61.966403 76.344721 465.03932 -388.69516 0 1683900 -388.70049 -388.70049 40.014056 56.098472 46.168512 17.775184 -388.70049 0 1684000 -388.70091 -388.70091 -2.9871948 -2.0292621 -1.864236 -5.0680862 -388.70091 0 1684100 -388.70091 -388.70091 -0.52782094 -0.6495148 0.71327143 -1.6472195 -388.70091 0 1684200 -388.70091 -388.70091 0.2048096 0.17156413 0.065212228 0.37765244 -388.70091 0 1684300 -388.70091 -388.70091 -0.00015361028 0.00031852634 0.00046053842 -0.0012398956 -388.70091 0 1684343 -388.70091 -388.70091 -0.00024002682 -9.1220844e-05 0.00010086319 -0.00072972282 -388.70091 0 Loop time of 0.377961 on 1 procs for 475 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 = -388.695159854 -388.700909462 -388.700909462 Force two-norm initial, final = 0.612319 9.44609e-07 Force max component initial, final = 0.56166 8.81287e-07 Final line search alpha, max atom move = 1 8.81287e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30432 | 0.30432 | 0.30432 | 0.0 | 80.52 Neigh | 0.026248 | 0.026248 | 0.026248 | 0.0 | 6.94 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 3.30 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.12 Other | | 0.03438 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 66 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 : 1684343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684343 -388.64028 -388.64028 256.10657 178.65101 88.045924 501.62278 -388.64028 0 1684400 -388.64805 -388.64805 -1.8196093 38.199893 -38.033822 -5.6248984 -388.64805 0 1684500 -388.6484 -388.6484 2.6568125 -1.2628403 3.5176956 5.7155823 -388.6484 0 1684600 -388.64841 -388.64841 2.0934037 3.2086059 0.90886043 2.1627448 -388.64841 0 1684700 -388.64841 -388.64841 0.23914848 0.1002806 0.37671991 0.24044495 -388.64841 0 1684800 -388.64841 -388.64841 -0.052752151 -0.051492162 -0.056221431 -0.050542859 -388.64841 0 1684808 -388.64841 -388.64841 -0.029465304 -0.029132566 -0.032759218 -0.026504127 -388.64841 0 Loop time of 0.37347 on 1 procs for 465 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 = -388.640284498 -388.648410951 -388.648410951 Force two-norm initial, final = 0.686038 6.95021e-05 Force max component initial, final = 0.606213 3.96337e-05 Final line search alpha, max atom move = 1 3.96337e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29271 | 0.29271 | 0.29271 | 0.0 | 78.38 Neigh | 0.034493 | 0.034493 | 0.034493 | 0.0 | 9.24 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 3.36 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.12 Other | | 0.03319 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684808 -388.61253 -388.61253 291.6408 311.094 115.7965 448.03191 -388.61253 0 1684900 -388.62042 -388.62042 -0.67468977 -3.949914 2.2111089 -0.28526419 -388.62042 0 1685000 -388.62066 -388.62066 -0.050794909 -0.3454471 0.70243553 -0.50937315 -388.62066 0 1685100 -388.62067 -388.62067 0.45316485 0.55857958 0.3843268 0.41658817 -388.62067 0 1685200 -388.62067 -388.62067 -0.0019819093 -0.0019729627 -0.0019571434 -0.0020156219 -388.62067 0 1685300 -388.62067 -388.62067 -2.0665396e-05 -2.0510571e-05 -2.2385611e-05 -1.9100007e-05 -388.62067 0 1685400 -388.62067 -388.62067 6.3918543e-09 2.426349e-09 1.39615e-10 1.6609599e-08 -388.62067 0 1685500 -388.62067 -388.62067 -1.6965723e-09 2.2226479e-09 6.0701466e-09 -1.3382511e-08 -388.62067 0 1685600 -388.62067 -388.62067 4.3803088e-10 -4.2368623e-10 2.3724359e-09 -6.3465707e-10 -388.62067 0 1685611 -388.62067 -388.62067 9.3860839e-09 9.7662237e-09 8.4952402e-09 9.8967879e-09 -388.62067 0 Loop time of 0.630028 on 1 procs for 803 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 = -388.612531388 -388.620665106 -388.620665106 Force two-norm initial, final = 0.69816 2.06842e-11 Force max component initial, final = 0.541983 1.19727e-11 Final line search alpha, max atom move = 1 1.19727e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50547 | 0.50547 | 0.50547 | 0.0 | 80.23 Neigh | 0.046068 | 0.046068 | 0.046068 | 0.0 | 7.31 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 3.28 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.12 Other | | 0.05692 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 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 : 1685611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685611 -388.60641 -388.60641 268.56567 352.39806 115.39727 337.90167 -388.60641 0 1685700 -388.6104 -388.6104 21.292605 47.805103 -12.507665 28.580378 -388.6104 0 1685800 -388.6108 -388.6108 -0.8698185 -0.82325213 -1.0287322 -0.75747116 -388.6108 0 1685900 -388.6108 -388.6108 -1.2677388 -1.5001043 0.19199459 -2.4951067 -388.6108 0 1686000 -388.6108 -388.6108 -2.3934794 -2.8197451 -2.1822175 -2.1784756 -388.6108 0 1686100 -388.6108 -388.6108 -0.68763695 -0.91287392 -0.35349925 -0.79653769 -388.6108 0 1686200 -388.6108 -388.6108 0.21492573 0.24631539 0.25958397 0.13887782 -388.6108 0 1686300 -388.6108 -388.6108 -0.13240012 -0.089756848 -0.14732844 -0.16011506 -388.6108 0 1686400 -388.6108 -388.6108 2.5396869e-05 -7.2623363e-05 0.00013337906 1.5434912e-05 -388.6108 0 1686500 -388.6108 -388.6108 -7.6901319e-08 -2.450455e-06 2.3323072e-06 -1.1255609e-07 -388.6108 0 1686600 -388.6108 -388.6108 -3.4149889e-09 4.435452e-08 -2.5451645e-08 -2.9147841e-08 -388.6108 0 1686700 -388.6108 -388.6108 -2.4144701e-09 -5.0367922e-10 -6.4647023e-09 -2.750287e-10 -388.6108 0 1686719 -388.6108 -388.6108 1.600748e-09 3.3815087e-09 -2.0493907e-09 3.4701261e-09 -388.6108 0 Loop time of 0.891658 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606411606 -388.610799178 -388.610799178 Force two-norm initial, final = 0.62016 6.87922e-12 Force max component initial, final = 0.426801 4.20313e-12 Final line search alpha, max atom move = 1 4.20313e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73079 | 0.73079 | 0.73079 | 0.0 | 81.96 Neigh | 0.046509 | 0.046509 | 0.046509 | 0.0 | 5.22 Comm | 0.028963 | 0.028963 | 0.028963 | 0.0 | 3.25 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.12 Other | | 0.08414 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15383 Ave neighs/atom = 132.612 Neighbor list builds = 111 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686719 -388.60709 -388.60709 184.58031 278.26775 75.700482 199.7727 -388.60709 0 1686800 -388.60849 -388.60849 39.496959 48.80028 48.686801 21.003796 -388.60849 0 1686900 -388.60853 -388.60853 1.4179629 2.1695261 1.2657912 0.81857134 -388.60853 0 1687000 -388.60853 -388.60853 0.16941053 0.060294468 1.021349 -0.57341192 -388.60853 0 1687100 -388.60853 -388.60853 -0.30503016 -0.49316031 0.39988304 -0.8218132 -388.60853 0 1687200 -388.60853 -388.60853 -0.084717615 -0.067819049 -0.088122564 -0.098211232 -388.60853 0 1687300 -388.60853 -388.60853 -0.075563209 -0.088032028 -0.089408662 -0.049248935 -388.60853 0 1687400 -388.60853 -388.60853 -0.079447813 -0.12124239 -0.12230645 0.0052054045 -388.60853 0 1687500 -388.60853 -388.60853 -2.1595015e-06 -8.4760326e-07 8.817034e-05 -9.3801241e-05 -388.60853 0 1687600 -388.60853 -388.60853 -1.3486297e-07 6.7374419e-07 1.1986403e-06 -2.2769733e-06 -388.60853 0 1687618 -388.60853 -388.60853 -1.2131355e-06 -4.1527831e-07 -1.6496594e-06 -1.5744688e-06 -388.60853 0 Loop time of 0.690092 on 1 procs for 899 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 = -388.60708927 -388.60853102 -388.60853102 Force two-norm initial, final = 0.430707 2.87098e-09 Force max component initial, final = 0.337343 2.0013e-09 Final line search alpha, max atom move = 1 2.0013e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57072 | 0.57072 | 0.57072 | 0.0 | 82.70 Neigh | 0.030931 | 0.030931 | 0.030931 | 0.0 | 4.48 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 3.18 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.12 Other | | 0.06546 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15385 ave 15385 max 15385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15385 Ave neighs/atom = 132.629 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 : 1687618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687618 -388.6078 -388.6078 84.992181 143.32331 29.103019 82.550219 -388.6078 0 1687700 -388.60805 -388.60805 -1.2905942 -1.2164144 -1.5400993 -1.115269 -388.60805 0 1687800 -388.60805 -388.60805 -1.2632893 -1.4445752 -1.3782179 -0.96707491 -388.60805 0 1687900 -388.60805 -388.60805 -0.99399636 -0.59176242 -0.55301871 -1.837208 -388.60805 0 1688000 -388.60805 -388.60805 -0.025275032 0.80572285 0.73583474 -1.6173827 -388.60805 0 1688100 -388.60805 -388.60805 0.023734856 -0.057312691 0.083088975 0.045428282 -388.60805 0 1688200 -388.60805 -388.60805 0.00032072161 0.00048049685 0.00029462495 0.00018704301 -388.60805 0 1688300 -388.60805 -388.60805 0.00042655423 0.00044037579 0.00039061627 0.00044867063 -388.60805 0 1688400 -388.60805 -388.60805 -1.6882924e-07 1.5031853e-06 1.031215e-06 -3.040888e-06 -388.60805 0 1688478 -388.60805 -388.60805 -1.7450727e-08 -1.7742554e-08 -1.4654911e-08 -1.9954718e-08 -388.60805 0 Loop time of 0.620041 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607804076 -388.608054373 -388.608054373 Force two-norm initial, final = 0.205459 4.27336e-11 Force max component initial, final = 0.173852 2.42066e-11 Final line search alpha, max atom move = 1 2.42066e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53034 | 0.53034 | 0.53034 | 0.0 | 85.53 Neigh | 0.0074077 | 0.0074077 | 0.0074077 | 0.0 | 1.19 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 3.19 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.14 Other | | 0.06148 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 1688478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688478 -388.6081 -388.6081 -16.68372 -20.3016 -14.072435 -15.677127 -388.6081 0 1688500 -388.60811 -388.60811 3.8214772 3.5159196 7.7227581 0.22575388 -388.60811 0 1688600 -388.60811 -388.60811 0.0095625916 -0.0070008851 0.015720944 0.019967716 -388.60811 0 1688700 -388.60811 -388.60811 0.0012980875 0.0010817066 0.0013979729 0.001414583 -388.60811 0 1688800 -388.60811 -388.60811 6.7887519e-06 3.0259541e-05 -4.3726294e-06 -5.5206564e-06 -388.60811 0 1688900 -388.60811 -388.60811 -2.4681929e-07 -2.4226582e-07 -2.6115245e-07 -2.3703962e-07 -388.60811 0 1689000 -388.60811 -388.60811 1.5805709e-09 5.3680803e-09 7.6414528e-09 -8.2678203e-09 -388.60811 0 1689074 -388.60811 -388.60811 -1.2291145e-08 -1.5415819e-08 -1.6600672e-08 -4.8569455e-09 -388.60811 0 Loop time of 0.44156 on 1 procs for 596 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 = -388.608101912 -388.608110986 -388.608110986 Force two-norm initial, final = 0.0358557 2.93673e-11 Force max component initial, final = 0.0246324 2.0141e-11 Final line search alpha, max atom move = 1 2.0141e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37898 | 0.37898 | 0.37898 | 0.0 | 85.83 Neigh | 0.003551 | 0.003551 | 0.003551 | 0.0 | 0.80 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 3.28 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04387 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1689074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689074 -388.60839 -388.60839 -116.51626 -178.04465 -57.618587 -113.88554 -388.60839 0 1689100 -388.60876 -388.60876 -0.30623516 -1.5762568 -2.9936693 3.6512206 -388.60876 0 1689200 -388.60887 -388.60887 0.014660864 0.01246147 0.012324347 0.019196777 -388.60887 0 1689300 -388.60887 -388.60887 -0.26366809 0.58981698 -0.40175053 -0.97907071 -388.60887 0 1689400 -388.60887 -388.60887 -0.024845702 -0.001833205 -0.021575489 -0.051128411 -388.60887 0 1689437 -388.60887 -388.60887 4.3278638e-05 -0.00027893959 0.0001831546 0.0002256209 -388.60887 0 Loop time of 0.289599 on 1 procs for 363 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 = -388.608388512 -388.60887429 -388.60887429 Force two-norm initial, final = 0.268276 4.15134e-06 Force max component initial, final = 0.216015 1.06553e-06 Final line search alpha, max atom move = 1 1.06553e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22801 | 0.22801 | 0.22801 | 0.0 | 78.73 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 8.46 Comm | 0.010298 | 0.010298 | 0.010298 | 0.0 | 3.56 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.12 Other | | 0.02637 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 1689437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689437 -388.61064 -388.61064 -196.0155 -277.64549 -104.19993 -206.20108 -388.61064 0 1689500 -388.61221 -388.61221 14.764795 46.558385 11.674815 -13.938816 -388.61221 0 1689600 -388.61241 -388.61241 -0.91079453 -4.0954818 7.7747206 -6.4116224 -388.61241 0 1689700 -388.61241 -388.61241 0.16033728 0.14973389 0.18327417 0.14800376 -388.61241 0 1689800 -388.61241 -388.61241 0.00073447097 0.0011378055 -0.00018984623 0.0012554536 -388.61241 0 1689900 -388.61241 -388.61241 -3.9788761e-07 -2.293007e-07 2.3826617e-07 -1.2026283e-06 -388.61241 0 1690000 -388.61241 -388.61241 -4.3542882e-08 1.8100973e-08 -7.0610776e-08 -7.8118843e-08 -388.61241 0 1690098 -388.61241 -388.61241 1.2430961e-09 7.4774334e-10 1.1442175e-09 1.8373275e-09 -388.61241 0 Loop time of 0.544279 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610644004 -388.612411726 -388.612411726 Force two-norm initial, final = 0.44396 5.45597e-12 Force max component initial, final = 0.336735 2.22811e-12 Final line search alpha, max atom move = 1 2.22811e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42269 | 0.42269 | 0.42269 | 0.0 | 77.66 Neigh | 0.052692 | 0.052692 | 0.052692 | 0.0 | 9.68 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 3.60 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.11 Other | | 0.04858 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 1690098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690098 -388.62036 -388.62036 -239.52108 -290.14634 -149.92954 -278.48736 -388.62036 0 1690100 -388.62045 -388.62045 -2.5453943 42.326008 -91.532812 41.570621 -388.62045 0 1690200 -388.62424 -388.62424 0.83320437 1.1443253 1.1305571 0.22473071 -388.62424 0 1690300 -388.62429 -388.62429 -3.0701177 -2.6117631 -3.4004295 -3.1981605 -388.62429 0 1690400 -388.62429 -388.62429 -0.047914693 -0.042460958 -0.12152328 0.020240164 -388.62429 0 1690500 -388.62429 -388.62429 -0.0065338357 -0.04808357 0.032253658 -0.0037715957 -388.62429 0 1690600 -388.62429 -388.62429 -0.0029141805 -0.012085947 0.0018016934 0.0015417123 -388.62429 0 1690700 -388.62429 -388.62429 -3.0664604e-05 4.0249802e-05 -9.3178246e-05 -3.9065368e-05 -388.62429 0 1690800 -388.62429 -388.62429 -3.8299936e-07 -3.5989279e-07 -3.760287e-07 -4.1307659e-07 -388.62429 0 1690900 -388.62429 -388.62429 1.5422533e-08 2.9532073e-08 1.4697251e-08 2.0382764e-09 -388.62429 0 1690987 -388.62429 -388.62429 -1.6989096e-09 -2.8927111e-09 -6.2405109e-10 -1.5799666e-09 -388.62429 0 Loop time of 0.713666 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620359081 -388.624291377 -388.624291377 Force two-norm initial, final = 0.532621 5.42051e-12 Force max component initial, final = 0.351665 3.50344e-12 Final line search alpha, max atom move = 1 3.50344e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57797 | 0.57797 | 0.57797 | 0.0 | 80.99 Neigh | 0.043008 | 0.043008 | 0.043008 | 0.0 | 6.03 Comm | 0.02454 | 0.02454 | 0.02454 | 0.0 | 3.44 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.06713 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1690987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690987 -388.64548 -388.64548 -247.55289 -224.8283 -167.02533 -350.80505 -388.64548 0 1691000 -388.64971 -388.64971 -20.377437 -63.639676 -44.206304 46.71367 -388.64971 0 1691100 -388.65315 -388.65315 -8.52522 -9.2910485 -8.6348135 -7.6497979 -388.65315 0 1691200 -388.65333 -388.65333 0.016452984 0.067203201 0.11431984 -0.13216409 -388.65333 0 1691300 -388.65334 -388.65334 -0.064633974 -0.011512741 -0.14697659 -0.035412586 -388.65334 0 1691400 -388.65334 -388.65334 -0.00020744478 0.0073565554 0.00025075249 -0.0082296422 -388.65334 0 1691415 -388.65334 -388.65334 0.0032206408 -0.001019535 -0.0011125329 0.01179399 -388.65334 0 Loop time of 0.388065 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645479077 -388.653335052 -388.653335052 Force two-norm initial, final = 0.566262 1.46503e-05 Force max component initial, final = 0.424797 1.42814e-05 Final line search alpha, max atom move = 1 1.42814e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28309 | 0.28309 | 0.28309 | 0.0 | 72.95 Neigh | 0.05694 | 0.05694 | 0.05694 | 0.0 | 14.67 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.71 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.11 Other | | 0.03312 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691415 -388.69876 -388.69876 -272.08253 -158.05488 -150.12132 -508.07138 -388.69876 0 1691500 -388.70892 -388.70892 -140.5759 -147.45352 -147.94354 -126.33062 -388.70892 0 1691600 -388.71047 -388.71047 -53.950846 -31.620178 -39.5116 -90.720759 -388.71047 0 1691700 -388.71069 -388.71069 -11.814119 -8.2128272 -8.4518648 -18.777664 -388.71069 0 1691800 -388.71072 -388.71072 -0.65319016 -0.54959989 -0.28152311 -1.1284475 -388.71072 0 1691900 -388.71072 -388.71072 1.0677277 1.0131204 1.0959702 1.0940924 -388.71072 0 1692000 -388.71072 -388.71072 0.43230722 0.95968222 0.1107559 0.22648355 -388.71072 0 1692100 -388.71072 -388.71072 0.27277917 0.53469199 0.092498281 0.19114723 -388.71072 0 1692200 -388.71072 -388.71072 -0.35487315 -0.76220698 -0.15451235 -0.1479001 -388.71072 0 1692300 -388.71072 -388.71072 -0.011655774 -0.11300565 -0.028442069 0.10648039 -388.71072 0 1692400 -388.71072 -388.71072 -0.0020720441 -0.00046676718 -0.0056673102 -8.205498e-05 -388.71072 0 1692500 -388.71072 -388.71072 -5.7784007e-06 -1.0985909e-05 -1.0338434e-05 3.9891406e-06 -388.71072 0 1692600 -388.71072 -388.71072 3.5664482e-06 3.6747826e-06 3.6877815e-06 3.3367804e-06 -388.71072 0 1692700 -388.71072 -388.71072 -9.9343344e-08 -1.2278084e-07 -3.6010465e-09 -1.7164814e-07 -388.71072 0 1692703 -388.71072 -388.71072 5.4229605e-09 1.3864421e-08 -9.9775155e-09 1.2381976e-08 -388.71072 0 Loop time of 1.12537 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698763052 -388.710721111 -388.710721111 Force two-norm initial, final = 0.697629 3.40531e-11 Force max component initial, final = 0.614459 1.67432e-11 Final line search alpha, max atom move = 1 1.67432e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83302 | 0.83302 | 0.83302 | 0.0 | 74.02 Neigh | 0.15279 | 0.15279 | 0.15279 | 0.0 | 13.58 Comm | 0.041599 | 0.041599 | 0.041599 | 0.0 | 3.70 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.10 Other | | 0.09652 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 Neighbor list builds = 388 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692703 -388.78367 -388.78367 -272.50276 -81.815111 -121.97105 -613.72211 -388.78367 0 1692800 -388.79275 -388.79275 -31.897935 -36.010225 -35.735506 -23.948074 -388.79275 0 1692900 -388.7929 -388.7929 0.94839142 1.0219034 0.75643839 1.0668324 -388.7929 0 1693000 -388.79291 -388.79291 0.43622362 0.24287934 -1.4196814 2.4854729 -388.79291 0 1693100 -388.79291 -388.79291 0.080690966 0.045957235 0.10251223 0.093603429 -388.79291 0 1693119 -388.79291 -388.79291 -0.011843252 -0.019310121 -0.013412464 -0.0028071713 -388.79291 0 Loop time of 0.416959 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.78367353 -388.792909493 -388.792909493 Force two-norm initial, final = 0.792821 6.41052e-05 Force max component initial, final = 0.741255 2.32964e-05 Final line search alpha, max atom move = 1 2.32964e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27349 | 0.27349 | 0.27349 | 0.0 | 65.59 Neigh | 0.094239 | 0.094239 | 0.094239 | 0.0 | 22.60 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 3.97 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.10 Other | | 0.03217 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 210 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 : 1693119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693119 -388.88441 -388.88441 -298.76106 -83.239959 -131.65016 -681.39305 -388.88441 0 1693200 -388.89303 -388.89303 28.263051 19.687675 -12.948849 78.050327 -388.89303 0 1693300 -388.89317 -388.89317 -2.7521386 -6.8800111 -0.067295883 -1.3091088 -388.89317 0 1693400 -388.89318 -388.89318 -1.6531112 -2.2465347 -2.9917906 0.27899165 -388.89318 0 1693500 -388.89319 -388.89319 0.89598112 1.6151667 1.158471 -0.085694285 -388.89319 0 1693600 -388.89319 -388.89319 0.24685482 0.65422315 -0.16589131 0.25223263 -388.89319 0 1693700 -388.89319 -388.89319 0.0061977114 0.0036212911 0.0069014013 0.0080704419 -388.89319 0 1693800 -388.89319 -388.89319 0.0022904708 0.0031054095 0.0010699395 0.0026960634 -388.89319 0 1693900 -388.89319 -388.89319 0.00027654292 0.00035450816 0.000194111 0.0002810096 -388.89319 0 1694000 -388.89319 -388.89319 -1.4953874e-07 -2.088096e-07 -1.5212425e-07 -8.768238e-08 -388.89319 0 1694050 -388.89319 -388.89319 -6.5696068e-08 -7.9213358e-08 -4.1981319e-08 -7.5893528e-08 -388.89319 0 Loop time of 0.781496 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884407457 -388.893194121 -388.893194121 Force two-norm initial, final = 0.877863 1.46548e-10 Force max component initial, final = 0.822243 9.54922e-11 Final line search alpha, max atom move = 1 9.54922e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61738 | 0.61738 | 0.61738 | 0.0 | 79.00 Neigh | 0.06395 | 0.06395 | 0.06395 | 0.0 | 8.18 Comm | 0.027518 | 0.027518 | 0.027518 | 0.0 | 3.52 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.11 Other | | 0.07162 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1694050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694050 -388.99832 -388.99832 -315.32903 -79.537674 -136.60482 -729.84461 -388.99832 0 1694100 -389.00684 -389.00684 95.23908 107.92062 65.458271 112.33835 -389.00684 0 1694200 -389.00727 -389.00727 -7.7461854 -8.7109461 -12.543454 -1.9841564 -389.00727 0 1694300 -389.00727 -389.00727 0.41698962 1.2814014 -0.33330375 0.30287123 -389.00727 0 1694400 -389.00728 -389.00728 0.35900084 -0.30404438 0.88307236 0.49797454 -389.00728 0 1694500 -389.00728 -389.00728 0.14385079 0.20852242 0.08322035 0.13980959 -389.00728 0 1694600 -389.00728 -389.00728 0.17695417 0.15438741 0.20224185 0.17423324 -389.00728 0 1694700 -389.00728 -389.00728 -0.065426767 -0.065882196 -0.19624761 0.0658495 -389.00728 0 1694800 -389.00728 -389.00728 0.0029623046 -0.0045615246 0.023258605 -0.0098101665 -389.00728 0 1694863 -389.00728 -389.00728 -0.00064305636 -0.0015855951 0.00086489087 -0.0012084648 -389.00728 0 Loop time of 0.662983 on 1 procs for 813 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 = -388.998322948 -389.007275445 -389.007275445 Force two-norm initial, final = 0.939852 2.91245e-06 Force max component initial, final = 0.880046 1.91014e-06 Final line search alpha, max atom move = 1 1.91014e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53684 | 0.53684 | 0.53684 | 0.0 | 80.97 Neigh | 0.039012 | 0.039012 | 0.039012 | 0.0 | 5.88 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 3.33 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.12 Other | | 0.06408 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1694863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694863 -389.12085 -389.12085 -296.12308 -49.833131 -112.52474 -726.01136 -389.12085 0 1694900 -389.12892 -389.12892 50.908058 39.660656 47.351898 65.711619 -389.12892 0 1695000 -389.12944 -389.12944 -20.663945 -13.405723 -10.444473 -38.141638 -389.12944 0 1695100 -389.12951 -389.12951 -5.4811511 -8.3614637 -9.068577 0.98658725 -389.12951 0 1695200 -389.12951 -389.12951 0.77368306 -0.73242131 -0.69770874 3.7511792 -389.12951 0 1695300 -389.12951 -389.12951 0.19742177 -0.36108361 0.4126296 0.5407193 -389.12951 0 1695400 -389.12951 -389.12951 0.20822068 0.09995632 0.20399802 0.32070769 -389.12951 0 1695500 -389.12951 -389.12951 0.091879932 0.12954356 0.14501882 0.0010774121 -389.12951 0 1695600 -389.12951 -389.12951 -0.69933262 -0.63285361 -0.89749029 -0.56765397 -389.12951 0 1695700 -389.12951 -389.12951 -0.036954614 -0.019882838 -0.03571172 -0.055269285 -389.12951 0 1695800 -389.12951 -389.12951 0.001917409 0.0028835829 -0.0032186455 0.0060872897 -389.12951 0 1695900 -389.12951 -389.12951 -0.024634429 -0.023765148 -0.030631062 -0.019507079 -389.12951 0 1696000 -389.12951 -389.12951 1.6990694e-05 -2.0757716e-05 -4.5430088e-05 0.00011715989 -389.12951 0 1696100 -389.12951 -389.12951 -1.3420701e-09 2.7895997e-07 5.1846448e-08 -3.3483263e-07 -389.12951 0 1696200 -389.12951 -389.12951 3.8710025e-08 -2.2933775e-08 1.019526e-07 3.7111244e-08 -389.12951 0 1696229 -389.12951 -389.12951 2.7028951e-09 2.9592804e-09 4.5982114e-09 5.5119351e-10 -389.12951 0 Loop time of 1.14713 on 1 procs for 1366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120854872 -389.129512199 -389.129512199 Force two-norm initial, final = 0.932018 1.00224e-11 Force max component initial, final = 0.874855 5.53837e-12 Final line search alpha, max atom move = 1 5.53837e-12 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85372 | 0.85372 | 0.85372 | 0.0 | 74.42 Neigh | 0.15156 | 0.15156 | 0.15156 | 0.0 | 13.21 Comm | 0.040971 | 0.040971 | 0.040971 | 0.0 | 3.57 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.03 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.11 Other | | 0.09933 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 374 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696229 -389.24427 -389.24427 -252.63585 -35.534373 -65.539568 -656.8336 -389.24427 0 1696300 -389.25152 -389.25152 0.25825563 -1.8501433 1.8961736 0.72873656 -389.25152 0 1696400 -389.25163 -389.25163 0.52405812 0.83694047 -1.2257237 1.9609576 -389.25163 0 1696500 -389.25163 -389.25163 0.54245123 -0.66757566 0.35107215 1.9438572 -389.25163 0 1696600 -389.25163 -389.25163 -0.47657757 0.40911963 -0.43209657 -1.4067558 -389.25163 0 1696700 -389.25163 -389.25163 0.045025273 0.032338834 0.042482894 0.060254091 -389.25163 0 1696800 -389.25163 -389.25163 -3.1825488e-05 -5.1987989e-05 -3.8689943e-05 -4.7985314e-06 -389.25163 0 1696900 -389.25163 -389.25163 -1.1158945e-06 1.4360406e-07 4.1895488e-07 -3.9102423e-06 -389.25163 0 1697000 -389.25163 -389.25163 5.6971107e-07 4.8250445e-07 6.5205717e-07 5.7457158e-07 -389.25163 0 1697078 -389.25163 -389.25163 -4.5298882e-10 1.5250192e-08 -3.7186257e-09 -1.2890533e-08 -389.25163 0 Loop time of 0.669256 on 1 procs for 849 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24426943 -389.251630378 -389.251630378 Force two-norm initial, final = 0.844898 2.74671e-11 Force max component initial, final = 0.791088 1.83553e-11 Final line search alpha, max atom move = 1 1.83553e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54362 | 0.54362 | 0.54362 | 0.0 | 81.23 Neigh | 0.039861 | 0.039861 | 0.039861 | 0.0 | 5.96 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 3.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.12 Other | | 0.06291 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697078 -389.35902 -389.35902 -224.7113 -82.882605 -18.716193 -572.53511 -389.35902 0 1697100 -389.36463 -389.36463 11.038579 -41.523889 72.205459 2.434166 -389.36463 0 1697200 -389.36495 -389.36495 -12.534566 -10.308503 -25.868741 -1.4264532 -389.36495 0 1697300 -389.36498 -389.36498 -5.3157785 -2.4435807 -4.1450217 -9.3587331 -389.36498 0 1697400 -389.36498 -389.36498 0.27081355 0.97120619 0.66103701 -0.81980254 -389.36498 0 1697500 -389.36498 -389.36498 -0.16043171 -0.15965733 -0.1299863 -0.19165149 -389.36498 0 1697600 -389.36498 -389.36498 -0.011168887 -0.010620888 -0.0078403367 -0.015045436 -389.36498 0 1697700 -389.36498 -389.36498 -0.016542623 -0.021151451 -0.014078657 -0.014397762 -389.36498 0 1697800 -389.36498 -389.36498 3.220389e-05 -0.00015726803 7.2717574e-05 0.00018116212 -389.36498 0 1697900 -389.36498 -389.36498 3.0631833e-08 1.9323381e-06 -1.726165e-06 -1.1427763e-07 -389.36498 0 1697951 -389.36498 -389.36498 4.123671e-09 -5.1870838e-09 1.6221752e-08 1.3363443e-09 -389.36498 0 Loop time of 0.75191 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359018896 -389.364980184 -389.364980184 Force two-norm initial, final = 0.745702 2.20838e-11 Force max component initial, final = 0.689307 1.95235e-11 Final line search alpha, max atom move = 1 1.95235e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5651 | 0.5651 | 0.5651 | 0.0 | 75.16 Neigh | 0.092855 | 0.092855 | 0.092855 | 0.0 | 12.35 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 3.51 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.12 Other | | 0.06649 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 232 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 : 1697951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697951 -389.45757 -389.45757 -195.62701 -142.65162 20.244221 -464.47363 -389.45757 0 1698000 -389.4617 -389.4617 -12.883794 -19.065083 -9.0626171 -10.523683 -389.4617 0 1698100 -389.46176 -389.46176 -0.45939962 -0.18967631 -0.57350802 -0.61501453 -389.46176 0 1698200 -389.46176 -389.46176 -0.40842275 -0.37497575 -0.39672383 -0.45356867 -389.46176 0 1698300 -389.46176 -389.46176 -0.050400885 -0.15296785 0.0093615095 -0.007596316 -389.46176 0 1698400 -389.46176 -389.46176 0.0079402104 0.0082080805 0.007709419 0.0079031317 -389.46176 0 1698500 -389.46176 -389.46176 0.00014109428 6.4455011e-05 0.0001825481 0.00017627972 -389.46176 0 1698600 -389.46176 -389.46176 1.1166479e-06 3.0731738e-06 1.3166048e-06 -1.0398348e-06 -389.46176 0 1698700 -389.46176 -389.46176 1.9810346e-07 2.0491089e-07 7.8470509e-08 3.1092898e-07 -389.46176 0 1698800 -389.46176 -389.46176 -2.9762343e-09 2.9637532e-08 -2.7165992e-08 -1.1400243e-08 -389.46176 0 1698873 -389.46176 -389.46176 2.2246864e-09 4.6044788e-09 2.4267679e-09 -3.5718762e-10 -389.46176 0 Loop time of 0.722115 on 1 procs for 922 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457571387 -389.461758638 -389.461758638 Force two-norm initial, final = 0.627888 7.88723e-12 Force max component initial, final = 0.559048 5.54057e-12 Final line search alpha, max atom move = 1 5.54057e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59943 | 0.59943 | 0.59943 | 0.0 | 83.01 Neigh | 0.027381 | 0.027381 | 0.027381 | 0.0 | 3.79 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 3.23 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.07099 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1698873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698873 -389.53344 -389.53344 -152.66649 -169.14841 44.469372 -333.32044 -389.53344 0 1698900 -389.53582 -389.53582 11.876544 -2.7990519 -9.2679726 47.696656 -389.53582 0 1699000 -389.5359 -389.5359 -1.5739195 -6.5957587 0.075568276 1.798432 -389.5359 0 1699100 -389.5359 -389.5359 -0.99088951 -0.3756715 -1.9369784 -0.66001863 -389.5359 0 1699200 -389.5359 -389.5359 -0.29355117 -0.099619452 -0.2786339 -0.50240016 -389.5359 0 1699300 -389.5359 -389.5359 -6.1274101e-05 0.0002509885 -0.00024721206 -0.00018759874 -389.5359 0 1699400 -389.5359 -389.5359 9.9379186e-05 0.000123806 0.00012175153 5.2580035e-05 -389.5359 0 1699500 -389.5359 -389.5359 2.2188632e-07 2.010129e-07 2.1199832e-07 2.5264774e-07 -389.5359 0 1699552 -389.5359 -389.5359 -3.3395328e-08 -9.8637039e-09 -5.3759063e-08 -3.6563216e-08 -389.5359 0 Loop time of 0.541654 on 1 procs for 679 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 = -389.533438539 -389.535899015 -389.535899015 Force two-norm initial, final = 0.48523 7.92151e-11 Force max component initial, final = 0.401099 6.46668e-11 Final line search alpha, max atom move = 1 6.46668e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45001 | 0.45001 | 0.45001 | 0.0 | 83.08 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.70 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 3.22 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.05333 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1699552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699552 -389.58386 -389.58386 -95.329529 -148.78793 53.57291 -190.77357 -389.58386 0 1699600 -389.58482 -389.58482 1.3696178 -17.230676 8.7238642 12.615666 -389.58482 0 1699700 -389.58483 -389.58483 -0.12068013 -0.44542707 -1.9320729 2.0154596 -389.58483 0 1699800 -389.58483 -389.58483 0.69565357 0.84739549 0.039963006 1.1996022 -389.58483 0 1699900 -389.58483 -389.58483 0.19106952 -0.027113611 -0.024520176 0.62484235 -389.58483 0 1700000 -389.58484 -389.58484 0.0041656996 0.0073113477 0.0025553017 0.0026304493 -389.58484 0 1700100 -389.58484 -389.58484 -0.0016814705 -0.0025116756 -0.00064360191 -0.001889134 -389.58484 0 1700153 -389.58484 -389.58484 4.6985324e-05 -1.3095833e-05 8.1576217e-05 7.2475588e-05 -389.58484 0 Loop time of 0.481977 on 1 procs for 601 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 = -389.583855426 -389.584835031 -389.584835031 Force two-norm initial, final = 0.317018 4.22049e-07 Force max component initial, final = 0.229524 9.81356e-08 Final line search alpha, max atom move = 1 9.81356e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38859 | 0.38859 | 0.38859 | 0.0 | 80.63 Neigh | 0.030762 | 0.030762 | 0.030762 | 0.0 | 6.38 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 3.36 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.12 Other | | 0.04572 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 74 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 : 1700153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700153 -389.60907 -389.60907 -24.848054 -84.996071 56.882763 -46.430855 -389.60907 0 1700200 -389.60919 -389.60919 -1.4297867 -0.86200525 -1.8320235 -1.5953314 -389.60919 0 1700300 -389.60919 -389.60919 -0.16155388 0.37941606 -0.28337842 -0.58069929 -389.60919 0 1700400 -389.60919 -389.60919 -0.036820147 -0.020967975 -0.049067277 -0.040425189 -389.60919 0 1700500 -389.60919 -389.60919 -0.059142206 -0.059103578 -0.060741361 -0.057581679 -389.60919 0 1700600 -389.60919 -389.60919 3.4819406e-05 0.00046159933 8.7788981e-05 -0.0004449301 -389.60919 0 1700700 -389.60919 -389.60919 1.2240738e-07 6.1943812e-08 6.2796449e-08 2.4248187e-07 -389.60919 0 1700800 -389.60919 -389.60919 -2.5280647e-08 -5.6186423e-08 -1.6866398e-08 -2.78912e-09 -389.60919 0 1700900 -389.60919 -389.60919 -3.6618531e-09 1.9367665e-09 -5.8804592e-09 -7.0418665e-09 -389.60919 0 1700923 -389.60919 -389.60919 5.2501005e-10 8.1247445e-10 1.7811021e-11 7.4474469e-10 -389.60919 0 Loop time of 0.541529 on 1 procs for 770 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 = -389.609072832 -389.609191879 -389.609191879 Force two-norm initial, final = 0.140474 2.04785e-12 Force max component initial, final = 0.102248 9.77465e-13 Final line search alpha, max atom move = 1 9.77465e-13 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46988 | 0.46988 | 0.46988 | 0.0 | 86.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 3.10 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05401 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1700923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700923 -389.61093 -389.61093 9.9624943 -40.258191 53.120744 17.02493 -389.61093 0 1701000 -389.61093 -389.61093 0.010074326 0.0097716753 0.0094999276 0.010951376 -389.61093 0 1701100 -389.61093 -389.61093 0.00028500246 0.0010767065 -0.0013314918 0.0011097927 -389.61093 0 1701200 -389.61093 -389.61093 -4.13227e-06 -5.7003836e-06 -3.7874792e-06 -2.908947e-06 -389.61093 0 1701300 -389.61093 -389.61093 9.5329244e-08 -1.9525788e-07 -1.2637846e-07 6.0762408e-07 -389.61093 0 1701400 -389.61093 -389.61093 -3.5710715e-10 -5.8556527e-09 -3.6751906e-09 8.4595219e-09 -389.61093 0 1701453 -389.61093 -389.61093 -1.2850085e-09 7.2229873e-09 -1.1592521e-09 -9.9187607e-09 -389.61093 0 Loop time of 0.367972 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.610925664 -389.610931609 -389.610931609 Force two-norm initial, final = 0.0827814 1.53353e-11 Force max component initial, final = 0.063901 1.19316e-11 Final line search alpha, max atom move = 1 1.19316e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31926 | 0.31926 | 0.31926 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 3.12 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.03667 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1701453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701453 -389.59221 -389.59221 29.080476 -23.493776 57.931217 52.803987 -389.59221 0 1701500 -389.5923 -389.5923 0.54942779 -0.13409438 2.1068395 -0.32446174 -389.5923 0 1701600 -389.5923 -389.5923 0.70730244 0.94267221 0.2317595 0.94747562 -389.5923 0 1701700 -389.5923 -389.5923 0.3690949 0.43335755 0.37614091 0.29778624 -389.5923 0 1701800 -389.5923 -389.5923 0.048372321 0.11755456 -0.024598858 0.052161257 -389.5923 0 1701900 -389.5923 -389.5923 -0.04075172 -0.036101992 -0.046440416 -0.039712751 -389.5923 0 1702000 -389.5923 -389.5923 -3.3044221e-05 -4.1823654e-05 1.9777996e-05 -7.7087004e-05 -389.5923 0 1702100 -389.5923 -389.5923 2.9586156e-07 1.3880895e-06 7.4222595e-07 -1.2427308e-06 -389.5923 0 1702200 -389.5923 -389.5923 -1.0183878e-09 -8.9229677e-09 -1.4242972e-09 7.2921015e-09 -389.5923 0 1702270 -389.5923 -389.5923 4.8116026e-09 8.7628102e-09 9.2301273e-09 -3.5581297e-09 -389.5923 0 Loop time of 0.593106 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.592210923 -389.592301255 -389.592301255 Force two-norm initial, final = 0.104193 1.62173e-11 Force max component initial, final = 0.0696886 1.11032e-11 Final line search alpha, max atom move = 1 1.11032e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50755 | 0.50755 | 0.50755 | 0.0 | 85.58 Neigh | 0.0065372 | 0.0065372 | 0.0065372 | 0.0 | 1.10 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 3.16 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.13 Other | | 0.05933 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702270 -389.55833 -389.55833 17.011436 -73.094285 79.304938 44.823654 -389.55833 0 1702300 -389.55853 -389.55853 1.9719335 1.4897567 0.5996579 3.8263859 -389.55853 0 1702400 -389.55853 -389.55853 0.481924 0.35535551 1.0492674 0.04114913 -389.55853 0 1702500 -389.55853 -389.55853 0.031767892 0.013220925 0.014811403 0.067271349 -389.55853 0 1702600 -389.55853 -389.55853 0.054819551 0.026133427 0.099994729 0.038330497 -389.55853 0 1702700 -389.55853 -389.55853 -0.0017029619 -0.0015698086 -0.0018781887 -0.0016608885 -389.55853 0 1702735 -389.55853 -389.55853 -7.0289426e-05 -9.443979e-05 -0.00011660887 1.8038496e-07 -389.55853 0 Loop time of 0.323516 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558332691 -389.558530811 -389.558530811 Force two-norm initial, final = 0.150599 2.28787e-07 Force max component initial, final = 0.0954035 1.40268e-07 Final line search alpha, max atom move = 1 1.40268e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27809 | 0.27809 | 0.27809 | 0.0 | 85.96 Neigh | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 1.10 Comm | 0.010001 | 0.010001 | 0.010001 | 0.0 | 3.09 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.12 Other | | 0.03137 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702735 -389.57202 -389.57202 -43.212651 -10.280341 -34.873105 -84.484507 -389.57202 0 1702800 -389.57214 -389.57214 1.4604017 4.176659 0.073011104 0.13153513 -389.57214 0 1702900 -389.57215 -389.57215 1.3850233 -0.99353131 2.85765 2.2909511 -389.57215 0 1703000 -389.57215 -389.57215 0.83197743 -0.22774053 1.7450542 0.97861861 -389.57215 0 1703100 -389.57215 -389.57215 -0.56660336 -0.49635053 -0.60795017 -0.59550939 -389.57215 0 1703200 -389.57215 -389.57215 0.0069593237 0.0030099986 0.012902956 0.0049650167 -389.57215 0 1703300 -389.57215 -389.57215 -0.00027224739 -0.00028434095 -0.00026748233 -0.0002649189 -389.57215 0 1703400 -389.57215 -389.57215 -3.1329616e-08 -2.2591587e-07 -1.3877802e-07 2.7070505e-07 -389.57215 0 1703500 -389.57215 -389.57215 -4.3984499e-09 -4.1901651e-09 8.222932e-09 -1.7228117e-08 -389.57215 0 1703586 -389.57215 -389.57215 -4.6202757e-11 -2.1229445e-09 -4.2518592e-10 2.4095222e-09 -389.57215 0 Loop time of 0.654127 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 = -389.572015846 -389.572147679 -389.572147679 Force two-norm initial, final = 0.116871 5.06377e-12 Force max component initial, final = 0.101636 2.89877e-12 Final line search alpha, max atom move = 1 2.89877e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55604 | 0.55604 | 0.55604 | 0.0 | 85.00 Neigh | 0.011414 | 0.011414 | 0.011414 | 0.0 | 1.74 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 3.16 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.12 Other | | 0.06505 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1703586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703586 -389.53184 -389.53184 4.5464246 -76.978872 93.535576 -2.9174305 -389.53184 0 1703600 -389.53203 -389.53203 3.4762862 3.3962197 3.0138349 4.0188039 -389.53203 0 1703700 -389.53203 -389.53203 0.0061654192 0.017155618 -0.018899371 0.020240011 -389.53203 0 1703800 -389.53203 -389.53203 0.0003638972 0.00040529639 0.00025468036 0.00043171484 -389.53203 0 Loop time of 0.159619 on 1 procs for 214 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 = -389.531841592 -389.532034644 -389.532034644 Force two-norm initial, final = 0.155878 1.16167e-06 Force max component initial, final = 0.112519 5.19344e-07 Final line search alpha, max atom move = 1 5.19344e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13515 | 0.13515 | 0.13515 | 0.0 | 84.67 Neigh | 0.0035017 | 0.0035017 | 0.0035017 | 0.0 | 2.19 Comm | 0.0050688 | 0.0050688 | 0.0050688 | 0.0 | 3.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.14 Other | | 0.01565 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1703800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703800 -389.4895 -389.4895 61.371346 21.984271 111.35784 50.771923 -389.4895 0 1703900 -389.48978 -389.48978 0.070109997 0.11217454 0.035783609 0.062371839 -389.48978 0 1704000 -389.48978 -389.48978 0.077939786 0.038789643 0.071709542 0.12332017 -389.48978 0 1704100 -389.48978 -389.48978 0.081349415 0.073652716 0.11826415 0.052131382 -389.48978 0 1704200 -389.48978 -389.48978 -1.7779726e-05 -0.00056341972 0.00065296011 -0.00014287957 -389.48978 0 1704300 -389.48978 -389.48978 4.0408729e-07 1.8957222e-07 6.7536681e-07 3.4732282e-07 -389.48978 0 1704362 -389.48978 -389.48978 3.8159587e-09 4.0170416e-09 3.1053804e-09 4.3254542e-09 -389.48978 0 Loop time of 0.408865 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489497401 -389.48978281 -389.48978281 Force two-norm initial, final = 0.163154 1.07264e-11 Force max component initial, final = 0.133959 5.20375e-12 Final line search alpha, max atom move = 1 5.20375e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34951 | 0.34951 | 0.34951 | 0.0 | 85.48 Neigh | 0.0060592 | 0.0060592 | 0.0060592 | 0.0 | 1.48 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 3.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.12 Other | | 0.03997 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1704362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704362 -389.44855 -389.44855 194.94565 242.4646 117.34873 225.02362 -389.44855 0 1704400 -389.44928 -389.44928 -15.536631 -14.830996 -15.365796 -16.413101 -389.44928 0 1704500 -389.44932 -389.44932 -0.58849698 -0.60883856 -0.69430567 -0.46234671 -389.44932 0 1704600 -389.44932 -389.44932 -0.0053084158 -0.0010502054 0.0050657655 -0.019940807 -389.44932 0 1704700 -389.44932 -389.44932 -0.001450203 -0.0016551028 -0.0014177197 -0.0012777863 -389.44932 0 1704800 -389.44932 -389.44932 -8.9789738e-09 -1.0257246e-07 9.2678298e-08 -1.7042757e-08 -389.44932 0 1704900 -389.44932 -389.44932 -4.0738975e-09 9.7710337e-09 -3.0546702e-08 8.5539756e-09 -389.44932 0 1704936 -389.44932 -389.44932 7.1190365e-10 -2.6702551e-09 1.9101048e-09 2.8958612e-09 -389.44932 0 Loop time of 0.445525 on 1 procs for 574 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 = -389.448548872 -389.449321842 -389.449321842 Force two-norm initial, final = 0.431188 6.17077e-12 Force max component initial, final = 0.291699 3.48432e-12 Final line search alpha, max atom move = 1 3.48432e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37574 | 0.37574 | 0.37574 | 0.0 | 84.34 Neigh | 0.011163 | 0.011163 | 0.011163 | 0.0 | 2.51 Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 3.17 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.13 Other | | 0.04377 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704936 -389.41162 -389.41162 286.2383 362.67853 98.720388 397.31599 -389.41162 0 1705000 -389.41301 -389.41301 1.9258174 2.4145344 -0.00042000153 3.3633379 -389.41301 0 1705100 -389.41304 -389.41304 1.2766585 0.45223706 1.0689249 2.3088136 -389.41304 0 1705200 -389.41304 -389.41304 -0.67420609 -0.41462121 -1.1395813 -0.46841573 -389.41304 0 1705300 -389.41304 -389.41304 -0.08341514 -0.038404914 -0.11920383 -0.092636677 -389.41304 0 1705400 -389.41304 -389.41304 -0.093643914 -0.10710315 -0.083812035 -0.090016562 -389.41304 0 1705500 -389.41304 -389.41304 -5.0735388e-05 -0.00028570934 0.00057415113 -0.00044064795 -389.41304 0 1705526 -389.41304 -389.41304 -0.00027128617 -0.00029692022 -0.00023662824 -0.00028031004 -389.41304 0 Loop time of 0.443705 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 = -389.411619313 -389.413037087 -389.413037087 Force two-norm initial, final = 0.66519 5.69871e-07 Force max component initial, final = 0.478114 3.57318e-07 Final line search alpha, max atom move = 1 3.57318e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36033 | 0.36033 | 0.36033 | 0.0 | 81.21 Neigh | 0.027683 | 0.027683 | 0.027683 | 0.0 | 6.24 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 3.28 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.11 Other | | 0.04055 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 1705526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705526 -389.38127 -389.38127 286.3269 306.73756 66.31184 485.9313 -389.38127 0 1705600 -389.3829 -389.3829 -4.2953018 -2.7344727 -3.7218325 -6.4296002 -389.3829 0 1705700 -389.38292 -389.38292 0.19940809 -0.71522903 1.6728293 -0.359376 -389.38292 0 1705800 -389.38292 -389.38292 -0.0011403168 -0.041675433 0.012698246 0.025556236 -389.38292 0 1705900 -389.38292 -389.38292 -0.0016649274 0.064673552 -0.062635051 -0.0070332833 -389.38292 0 1706000 -389.38292 -389.38292 -0.00071555153 -0.001491735 0.00036947119 -0.0010243908 -389.38292 0 1706100 -389.38292 -389.38292 -7.4805546e-06 -7.576402e-06 -7.9005484e-06 -6.9647135e-06 -389.38292 0 1706200 -389.38292 -389.38292 3.0345562e-08 2.0334396e-08 4.8062914e-08 2.2639376e-08 -389.38292 0 1706299 -389.38292 -389.38292 -1.1403446e-09 -3.4250009e-09 -1.0881114e-09 1.0920785e-09 -389.38292 0 Loop time of 0.590227 on 1 procs for 773 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 = -389.381270449 -389.38291995 -389.38291995 Force two-norm initial, final = 0.701652 6.46118e-12 Force max component initial, final = 0.584966 4.12367e-12 Final line search alpha, max atom move = 1 4.12367e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4912 | 0.4912 | 0.4912 | 0.0 | 83.22 Neigh | 0.022496 | 0.022496 | 0.022496 | 0.0 | 3.81 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 3.23 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.12 Other | | 0.05662 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 1706299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706299 -389.35909 -389.35909 231.22911 176.17726 32.370175 485.13991 -389.35909 0 1706300 -389.35919 -389.35919 -107.97761 -140.28483 -232.87674 49.228747 -389.35919 0 1706400 -389.36048 -389.36048 -22.247137 -24.282385 -6.6521849 -35.806841 -389.36048 0 1706500 -389.36049 -389.36049 0.041663749 -0.9477536 0.11111048 0.96163436 -389.36049 0 1706600 -389.36049 -389.36049 -0.19900689 -0.24296476 -0.18095088 -0.17310503 -389.36049 0 1706700 -389.36049 -389.36049 0.00051760658 0.00074611119 0.00037877755 0.00042793099 -389.36049 0 1706800 -389.36049 -389.36049 3.9400217e-06 -7.2473482e-06 1.6537553e-05 2.5298607e-06 -389.36049 0 1706900 -389.36049 -389.36049 6.4519524e-08 4.8383463e-08 4.8066788e-08 9.7108322e-08 -389.36049 0 1706917 -389.36049 -389.36049 -7.7904123e-09 -7.7404103e-09 -6.9887616e-09 -8.642065e-09 -389.36049 0 Loop time of 0.517819 on 1 procs for 618 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 = -389.359092665 -389.360490644 -389.360490644 Force two-norm initial, final = 0.626312 2.04418e-11 Force max component initial, final = 0.584236 1.04051e-11 Final line search alpha, max atom move = 1 1.04051e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41403 | 0.41403 | 0.41403 | 0.0 | 79.96 Neigh | 0.036522 | 0.036522 | 0.036522 | 0.0 | 7.05 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 3.46 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.04859 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 87 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706917 -389.34399 -389.34399 137.99314 3.703235 -3.3608115 413.63701 -389.34399 0 1707000 -389.34488 -389.34488 22.334421 5.1886803 24.201128 37.613456 -389.34488 0 1707100 -389.34491 -389.34491 0.87383689 0.3822598 1.2872653 0.95198554 -389.34491 0 1707200 -389.34491 -389.34491 -0.108078 -0.090641026 -0.10943094 -0.12416204 -389.34491 0 1707299 -389.34491 -389.34491 4.577365e-05 0.00054725884 -0.00042670402 1.6766124e-05 -389.34491 0 Loop time of 0.315152 on 1 procs for 382 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 = -389.343985998 -389.344913867 -389.344913867 Force two-norm initial, final = 0.500482 1.79008e-06 Force max component initial, final = 0.498282 6.59469e-07 Final line search alpha, max atom move = 1 6.59469e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24252 | 0.24252 | 0.24252 | 0.0 | 76.95 Neigh | 0.033608 | 0.033608 | 0.033608 | 0.0 | 10.66 Comm | 0.01136 | 0.01136 | 0.01136 | 0.0 | 3.60 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.11 Other | | 0.02726 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1707299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707299 -389.3339 -389.3339 43.760189 -167.06648 -40.573272 338.92032 -389.3339 0 1707300 -389.33403 -389.33403 -107.66874 -121.33273 -111.15291 -90.520584 -389.33403 0 1707400 -389.33457 -389.33457 1.246605 0.50463135 0.64146402 2.5937195 -389.33457 0 1707500 -389.33457 -389.33457 0.068533034 1.2781166 -0.24768784 -0.82482967 -389.33457 0 1707600 -389.33457 -389.33457 -0.38606531 -0.0789323 -0.38411392 -0.6951497 -389.33457 0 1707700 -389.33457 -389.33457 -0.0032547223 -0.0031429541 -0.0035000055 -0.0031212072 -389.33457 0 1707800 -389.33457 -389.33457 -1.1829197e-05 -6.7925044e-05 -4.5111222e-07 3.2888565e-05 -389.33457 0 1707900 -389.33457 -389.33457 -3.1184667e-08 -6.7791938e-08 -1.0043464e-07 7.4672577e-08 -389.33457 0 1708000 -389.33457 -389.33457 8.3286934e-09 9.1729057e-09 8.4415545e-09 7.3716198e-09 -389.33457 0 1708024 -389.33457 -389.33457 2.9553972e-09 3.9397336e-09 1.9905371e-09 2.9359208e-09 -389.33457 0 Loop time of 0.566046 on 1 procs for 725 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 = -389.333895765 -389.334569917 -389.334569917 Force two-norm initial, final = 0.459782 7.97119e-12 Force max component initial, final = 0.408355 4.74879e-12 Final line search alpha, max atom move = 1 4.74879e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47915 | 0.47915 | 0.47915 | 0.0 | 84.65 Neigh | 0.012495 | 0.012495 | 0.012495 | 0.0 | 2.21 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 3.33 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.05473 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1708024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708024 -389.32827 -389.32827 -18.007638 -236.11776 -68.611304 250.70615 -389.32827 0 1708100 -389.3287 -389.3287 4.1071796 3.1925944 5.2562173 3.872727 -389.3287 0 1708200 -389.32872 -389.32872 0.1961739 -0.15048561 0.40648173 0.33252559 -389.32872 0 1708300 -389.32872 -389.32872 -0.092791629 0.041856092 0.087551981 -0.40778296 -389.32872 0 1708400 -389.32872 -389.32872 -0.00044143609 0.00068403522 2.3132205e-07 -0.0020085748 -389.32872 0 1708500 -389.32872 -389.32872 -5.5037977e-06 7.0469509e-05 -6.8128046e-05 -1.8852856e-05 -389.32872 0 1708600 -389.32872 -389.32872 -6.0866998e-06 -2.4197739e-06 -7.090347e-06 -8.7499786e-06 -389.32872 0 1708700 -389.32872 -389.32872 4.009975e-09 -5.5027245e-10 9.6744136e-09 2.9057837e-09 -389.32872 0 1708799 -389.32872 -389.32872 -2.6326303e-09 -5.5634681e-09 -4.1773914e-09 1.8429685e-09 -389.32872 0 Loop time of 0.597923 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 = -389.328267852 -389.328715501 -389.328715501 Force two-norm initial, final = 0.425179 1.03629e-11 Force max component initial, final = 0.302094 6.70632e-12 Final line search alpha, max atom move = 1 6.70632e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50169 | 0.50169 | 0.50169 | 0.0 | 83.91 Neigh | 0.018087 | 0.018087 | 0.018087 | 0.0 | 3.03 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 3.33 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.12 Other | | 0.05736 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1708799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708799 -389.32888 -389.32888 -53.638979 -200.85561 -73.209076 113.14775 -389.32888 0 1708800 -389.32892 -389.32892 94.009644 50.215082 91.324138 140.48971 -389.32892 0 1708900 -389.32914 -389.32914 0.092410445 0.042616471 0.29098683 -0.056371968 -389.32914 0 1709000 -389.32914 -389.32914 0.40471216 0.62460842 0.35388826 0.2356398 -389.32914 0 1709100 -389.32914 -389.32914 0.050613279 0.10297836 -0.030863372 0.079724851 -389.32914 0 1709200 -389.32914 -389.32914 -0.00042814436 -0.0094133351 0.0039706539 0.0041582481 -389.32914 0 1709300 -389.32914 -389.32914 -0.00010308237 -0.00010299883 -9.0840665e-05 -0.0001154076 -389.32914 0 1709400 -389.32914 -389.32914 -1.052392e-07 2.1642173e-07 5.2325259e-07 -1.0553919e-06 -389.32914 0 1709500 -389.32914 -389.32914 -1.8704763e-10 -1.8580399e-09 8.5499434e-10 4.419027e-10 -389.32914 0 1709508 -389.32914 -389.32914 -1.7049199e-10 1.1594523e-09 1.4991136e-11 -1.6859194e-09 -389.32914 0 Loop time of 0.528227 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328875149 -389.329135865 -389.329135865 Force two-norm initial, final = 0.296325 5.23745e-12 Force max component initial, final = 0.242027 2.03086e-12 Final line search alpha, max atom move = 1 2.03086e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45071 | 0.45071 | 0.45071 | 0.0 | 85.33 Neigh | 0.0086939 | 0.0086939 | 0.0086939 | 0.0 | 1.65 Comm | 0.017367 | 0.017367 | 0.017367 | 0.0 | 3.29 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.12 Other | | 0.05065 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1709508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709508 -389.33666 -389.33666 -67.293109 -130.38903 -67.795941 -3.694359 -389.33666 0 1709600 -389.33698 -389.33698 -0.94268203 -1.8051284 -0.41529471 -0.60762295 -389.33698 0 1709700 -389.33698 -389.33698 0.00099709054 0.00084170541 0.00060648655 0.0015430796 -389.33698 0 1709800 -389.33698 -389.33698 0.001541904 0.00010716418 0.002055366 0.0024631818 -389.33698 0 1709865 -389.33698 -389.33698 -4.5628083e-07 2.0712913e-08 -1.2748466e-06 -1.1470878e-07 -389.33698 0 Loop time of 0.286326 on 1 procs for 357 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.336662025 -389.336975749 -389.336975749 Force two-norm initial, final = 0.187581 2.35593e-08 Force max component initial, final = 0.157106 5.51913e-09 Final line search alpha, max atom move = 0.5 2.75957e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24077 | 0.24077 | 0.24077 | 0.0 | 84.09 Neigh | 0.0076902 | 0.0076902 | 0.0076902 | 0.0 | 2.69 Comm | 0.0094395 | 0.0094395 | 0.0094395 | 0.0 | 3.30 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.12 Other | | 0.02802 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1709865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709865 -389.34996 -389.34996 -87.373293 -117.17264 -67.00106 -77.946184 -389.34996 0 1709900 -389.35034 -389.35034 18.691528 13.570955 31.451758 11.05187 -389.35034 0 1710000 -389.35036 -389.35036 -1.2724682 -1.918614 -1.5326861 -0.36610435 -389.35036 0 1710100 -389.35036 -389.35036 -0.26295367 -0.86695598 0.42361109 -0.34551613 -389.35036 0 1710200 -389.35036 -389.35036 -0.12999675 -0.390395 0.056712113 -0.056307361 -389.35036 0 1710300 -389.35036 -389.35036 0.0016175789 0.028687551 -0.011558036 -0.012276779 -389.35036 0 1710400 -389.35036 -389.35036 -0.0022751077 -0.0025462317 -0.0021532736 -0.0021258178 -389.35036 0 1710500 -389.35036 -389.35036 -1.9476046e-06 -3.3317366e-06 -2.4241109e-06 -8.6966374e-08 -389.35036 0 1710600 -389.35036 -389.35036 -5.7540625e-09 9.3298235e-08 -1.1450169e-07 3.9412658e-09 -389.35036 0 1710700 -389.35036 -389.35036 4.7458453e-09 7.2330063e-09 4.4004233e-09 2.6041064e-09 -389.35036 0 1710718 -389.35036 -389.35036 3.898344e-09 4.0445984e-09 3.837779e-09 3.8126546e-09 -389.35036 0 Loop time of 0.651521 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349963433 -389.350364404 -389.350364404 Force two-norm initial, final = 0.197532 9.87636e-12 Force max component initial, final = 0.141163 4.87234e-12 Final line search alpha, max atom move = 1 4.87234e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55729 | 0.55729 | 0.55729 | 0.0 | 85.54 Neigh | 0.0079546 | 0.0079546 | 0.0079546 | 0.0 | 1.22 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 3.27 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.12 Other | | 0.06402 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 1710718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710718 -389.36328 -389.36328 -84.814227 -98.914078 -57.3623 -98.166301 -389.36328 0 1710800 -389.36359 -389.36359 2.9650196 -3.617518 1.5828176 10.929759 -389.36359 0 1710900 -389.3636 -389.3636 -5.342768 -6.3145034 -6.0436126 -3.670188 -389.3636 0 1711000 -389.36361 -389.36361 -0.79536527 -0.043503022 0.027439411 -2.3700322 -389.36361 0 1711100 -389.36361 -389.36361 0.0083379221 -0.0057766702 -0.37639412 0.40718456 -389.36361 0 1711200 -389.36361 -389.36361 0.00034309407 -0.0049975172 0.0035505619 0.0024762376 -389.36361 0 1711300 -389.36361 -389.36361 0.0014847129 0.0014731647 0.0015521265 0.0014288474 -389.36361 0 1711400 -389.36361 -389.36361 1.9131401e-05 2.4880375e-05 3.8020608e-05 -5.50678e-06 -389.36361 0 1711459 -389.36361 -389.36361 4.9251383e-05 5.0592476e-05 4.9422513e-05 4.773916e-05 -389.36361 0 Loop time of 0.63999 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363284654 -389.36360577 -389.36360577 Force two-norm initial, final = 0.188462 1.05195e-07 Force max component initial, final = 0.119145 6.09332e-08 Final line search alpha, max atom move = 1 6.09332e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48116 | 0.48116 | 0.48116 | 0.0 | 75.18 Neigh | 0.078867 | 0.078867 | 0.078867 | 0.0 | 12.32 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 3.64 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.11 Other | | 0.05585 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 1711459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711459 -389.36927 -389.36927 -33.85252 -17.969332 -40.391966 -43.196262 -389.36927 0 1711500 -389.36932 -389.36932 1.9979558 1.9977235 1.9063716 2.0897723 -389.36932 0 1711600 -389.36933 -389.36933 -0.20896234 -0.19884647 -0.28936341 -0.13867716 -389.36933 0 1711700 -389.36933 -389.36933 -0.0077244839 -0.013208228 0.0040147133 -0.013979937 -389.36933 0 1711800 -389.36933 -389.36933 -3.0342144e-05 -0.0022862692 0.0060710026 -0.0038757598 -389.36933 0 1711900 -389.36933 -389.36933 -3.3760269e-06 -3.4070159e-06 -3.507503e-06 -3.2135618e-06 -389.36933 0 1712000 -389.36933 -389.36933 8.823788e-09 -3.1671193e-09 8.8363392e-09 2.0802144e-08 -389.36933 0 1712100 -389.36933 -389.36933 -1.513546e-10 -9.7558958e-10 2.9917156e-10 2.2235421e-10 -389.36933 0 1712162 -389.36933 -389.36933 6.3728394e-11 3.5433948e-10 -4.0667824e-10 2.4352394e-10 -389.36933 0 Loop time of 0.535526 on 1 procs for 703 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 = -389.369274533 -389.369327017 -389.369327017 Force two-norm initial, final = 0.077053 1.06697e-12 Force max component initial, final = 0.0520223 4.89749e-13 Final line search alpha, max atom move = 1 4.89749e-13 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45787 | 0.45787 | 0.45787 | 0.0 | 85.50 Neigh | 0.0062599 | 0.0062599 | 0.0062599 | 0.0 | 1.17 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 3.17 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.13 Other | | 0.05361 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 1712162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712162 -389.36311 -389.36311 36.344657 79.648682 -17.361385 46.746673 -389.36311 0 1712200 -389.36317 -389.36317 -9.639214 -5.3921512 -16.526803 -6.9986876 -389.36317 0 1712300 -389.36317 -389.36317 -1.4497942 -1.8107379 -1.2113607 -1.3272839 -389.36317 0 1712400 -389.36317 -389.36317 -0.82849639 -0.57304961 -1.1568193 -0.75562023 -389.36317 0 1712500 -389.36317 -389.36317 -0.73840764 -0.97008193 -0.48645912 -0.75868187 -389.36317 0 1712600 -389.36317 -389.36317 0.16731563 0.22712024 -0.057200906 0.33202757 -389.36317 0 1712700 -389.36317 -389.36317 -0.032777937 -0.11603034 -0.047254236 0.064950765 -389.36317 0 1712800 -389.36317 -389.36317 -0.0030532608 0.0010165263 0.030695991 -0.0408723 -389.36317 0 1712900 -389.36317 -389.36317 -6.5976758e-06 -1.773471e-05 9.5921317e-05 -9.7979635e-05 -389.36317 0 1713000 -389.36317 -389.36317 -4.2897259e-07 -2.5222076e-07 -2.5694658e-07 -7.7775043e-07 -389.36317 0 1713100 -389.36317 -389.36317 -5.9732833e-09 -9.6500924e-09 -4.7587516e-09 -3.511006e-09 -389.36317 0 1713200 -389.36317 -389.36317 3.6995166e-09 -8.3899774e-09 -6.1935222e-09 2.5682049e-08 -389.36317 0 1713300 -389.36317 -389.36317 1.2924231e-09 -4.8543945e-10 4.7537174e-10 3.887337e-09 -389.36317 0 1713330 -389.36317 -389.36317 1.2135686e-09 5.1540275e-10 -6.939582e-11 3.1946989e-09 -389.36317 0 Loop time of 0.914371 on 1 procs for 1168 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 = -389.363107974 -389.36317234 -389.36317234 Force two-norm initial, final = 0.115165 4.14427e-12 Force max component initial, final = 0.0959163 3.8472e-12 Final line search alpha, max atom move = 1 3.8472e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78476 | 0.78476 | 0.78476 | 0.0 | 85.83 Neigh | 0.0080869 | 0.0080869 | 0.0080869 | 0.0 | 0.88 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 3.08 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.03 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.13 Other | | 0.09195 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 1713330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713330 -389.34247 -389.34247 98.290403 155.49548 7.0008892 132.37484 -389.34247 0 1713400 -389.34297 -389.34297 16.305243 15.22487 20.561548 13.12931 -389.34297 0 1713500 -389.343 -389.343 0.80378284 0.76893625 -0.074795309 1.7172076 -389.343 0 1713600 -389.343 -389.343 -1.399147 -1.4735576 -1.5280425 -1.1958409 -389.343 0 1713700 -389.343 -389.343 -0.076438816 -0.52325475 0.014399477 0.27953882 -389.343 0 1713800 -389.343 -389.343 -8.6557187e-05 -0.0003818952 0.00085065142 -0.00072842778 -389.343 0 1713900 -389.343 -389.343 0.0010654922 0.0010408322 0.0010959807 0.0010596638 -389.343 0 1714000 -389.343 -389.343 -1.1886006e-06 3.671646e-05 -0.00014692432 0.00010664206 -389.343 0 1714100 -389.343 -389.343 -8.0060672e-08 -4.5730519e-08 -4.8303627e-08 -1.4614787e-07 -389.343 0 1714200 -389.343 -389.343 8.2191304e-09 1.035737e-08 4.6725229e-09 9.6274988e-09 -389.343 0 1714300 -389.343 -389.343 1.145209e-10 7.0743669e-10 -2.8325233e-10 -8.0621671e-11 -389.343 0 1714377 -389.343 -389.343 -3.0903078e-11 -1.1623832e-09 -1.8832439e-09 2.9529179e-09 -389.343 0 Loop time of 0.836749 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 = -389.342469945 -389.342998221 -389.342998221 Force two-norm initial, final = 0.254179 4.51847e-12 Force max component initial, final = 0.187268 3.55628e-12 Final line search alpha, max atom move = 1 3.55628e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68794 | 0.68794 | 0.68794 | 0.0 | 82.22 Neigh | 0.040654 | 0.040654 | 0.040654 | 0.0 | 4.86 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 3.22 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.12 Other | | 0.08006 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714377 -389.3074 -389.3074 140.80822 197.12864 26.514976 198.78105 -389.3074 0 1714400 -389.30856 -389.30856 12.976039 12.488188 12.420409 14.019521 -389.30856 0 1714500 -389.30869 -389.30869 -12.716705 -6.4050318 -13.405331 -18.339753 -389.30869 0 1714600 -389.30869 -389.30869 0.096325043 0.70592836 0.082807427 -0.49976065 -389.30869 0 1714700 -389.30869 -389.30869 0.007502921 0.022900198 -0.011894946 0.011503511 -389.30869 0 1714800 -389.30869 -389.30869 0.029722882 0.047933416 0.03427336 0.006961871 -389.30869 0 1714900 -389.30869 -389.30869 1.5343657e-05 0.00047637738 -6.5247568e-05 -0.00036509884 -389.30869 0 1715000 -389.30869 -389.30869 4.08909e-07 5.3959757e-07 6.718577e-08 6.1994365e-07 -389.30869 0 1715100 -389.30869 -389.30869 -4.6938845e-08 -6.0864131e-08 -3.6137753e-08 -4.381465e-08 -389.30869 0 1715200 -389.30869 -389.30869 -5.7935057e-09 8.3507018e-09 -1.041184e-08 -1.5319379e-08 -389.30869 0 1715255 -389.30869 -389.30869 -1.9844903e-09 -5.6752973e-10 -5.2396001e-09 -1.4634118e-10 -389.30869 0 Loop time of 0.680235 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 = -389.307395711 -389.308690623 -389.308690623 Force two-norm initial, final = 0.355238 7.84339e-12 Force max component initial, final = 0.239447 6.31379e-12 Final line search alpha, max atom move = 1 6.31379e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56909 | 0.56909 | 0.56909 | 0.0 | 83.66 Neigh | 0.023592 | 0.023592 | 0.023592 | 0.0 | 3.47 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 3.15 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.0651 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 59 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 : 1715255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715255 -389.25765 -389.25765 160.77845 189.26266 39.071577 254.0011 -389.25765 0 1715300 -389.25997 -389.25997 -6.5493485 -13.063331 3.8328318 -10.417546 -389.25997 0 1715400 -389.26004 -389.26004 1.6689831 2.7476916 1.2177141 1.0415436 -389.26004 0 1715500 -389.26004 -389.26004 1.0527964 0.47313246 0.77264975 1.9126069 -389.26004 0 1715600 -389.26005 -389.26005 0.6951573 0.318972 0.90173283 0.86476708 -389.26005 0 1715700 -389.26005 -389.26005 -0.0013306832 0.001445209 -0.0071955335 0.0017582749 -389.26005 0 1715800 -389.26005 -389.26005 -0.0010054421 -0.0042184927 0.0035544448 -0.0023522786 -389.26005 0 1715900 -389.26005 -389.26005 -0.00030716786 -0.0002805308 -0.00034977378 -0.00029119901 -389.26005 0 1716000 -389.26005 -389.26005 -1.0610407e-05 -1.9170435e-05 -3.1965294e-06 -9.4642548e-06 -389.26005 0 1716100 -389.26005 -389.26005 -6.4494738e-09 -6.7744979e-08 6.7939843e-08 -1.9543285e-08 -389.26005 0 1716169 -389.26005 -389.26005 -1.0835557e-08 -1.4397474e-08 -1.9951049e-08 1.8418515e-09 -389.26005 0 Loop time of 0.76148 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257654409 -389.260045471 -389.260045471 Force two-norm initial, final = 0.416405 3.35077e-11 Force max component initial, final = 0.306051 2.40468e-11 Final line search alpha, max atom move = 1 2.40468e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63563 | 0.63563 | 0.63563 | 0.0 | 83.47 Neigh | 0.026294 | 0.026294 | 0.026294 | 0.0 | 3.45 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 3.18 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.13 Other | | 0.07422 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1716169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716169 -389.19293 -389.19293 133.97122 104.58231 51.279659 246.05168 -389.19293 0 1716200 -389.19615 -389.19615 2.5178228 6.1822066 4.0643 -2.6930382 -389.19615 0 1716300 -389.19622 -389.19622 3.8184031 3.18401 2.7291034 5.5420958 -389.19622 0 1716400 -389.19622 -389.19622 -0.52665519 -0.69912251 -0.31360033 -0.56724273 -389.19622 0 1716500 -389.19622 -389.19622 0.59763771 0.92859578 0.17620257 0.68811479 -389.19622 0 1716600 -389.19622 -389.19622 -0.0043296479 -0.0019712707 -0.019064355 0.0080466821 -389.19622 0 1716700 -389.19622 -389.19622 1.8250916e-05 4.1051911e-05 1.0395661e-05 3.305175e-06 -389.19622 0 1716800 -389.19622 -389.19622 -4.3001348e-06 -2.1303692e-05 -3.5639492e-07 8.7596823e-06 -389.19622 0 1716900 -389.19622 -389.19622 -2.3505238e-08 8.4207629e-07 -8.7485098e-07 -3.7741021e-08 -389.19622 0 1716993 -389.19622 -389.19622 -3.8173707e-08 -7.0340691e-08 -3.793081e-08 -6.2496183e-09 -389.19622 0 Loop time of 0.64119 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192930143 -389.196222536 -389.196222536 Force two-norm initial, final = 0.384646 9.73005e-11 Force max component initial, final = 0.296561 8.48103e-11 Final line search alpha, max atom move = 1 8.48103e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5321 | 0.5321 | 0.5321 | 0.0 | 82.99 Neigh | 0.027191 | 0.027191 | 0.027191 | 0.0 | 4.24 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 3.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.13 Other | | 0.06066 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716993 -389.1146 -389.1146 108.15455 4.3897883 78.814893 241.25897 -389.1146 0 1717000 -389.11803 -389.11803 -1.2542241 10.710656 -57.685343 43.212015 -389.11803 0 1717100 -389.11866 -389.11866 -2.6909797 -5.0516761 -2.602159 -0.41910399 -389.11866 0 1717200 -389.11867 -389.11867 -0.90378332 -1.937399 -1.7812136 1.0072627 -389.11867 0 1717300 -389.11867 -389.11867 -0.20810686 -0.22814018 0.11852838 -0.51470877 -389.11867 0 1717400 -389.11867 -389.11867 -0.1175312 -0.14730307 -0.11259113 -0.092699388 -389.11867 0 1717500 -389.11867 -389.11867 -0.0023649752 -0.0019151264 -0.0030467596 -0.0021330396 -389.11867 0 1717600 -389.11867 -389.11867 -0.0035212298 -0.0015179196 -0.0036528487 -0.005392921 -389.11867 0 1717700 -389.11867 -389.11867 1.4458753e-06 1.5788941e-06 1.646117e-06 1.1126149e-06 -389.11867 0 1717800 -389.11867 -389.11867 -1.8373134e-08 3.2191238e-08 -6.8335678e-08 -1.8974963e-08 -389.11867 0 1717900 -389.11867 -389.11867 -1.163934e-08 -1.0943009e-08 -1.5836907e-08 -8.1381041e-09 -389.11867 0 1718000 -389.11867 -389.11867 -2.535994e-09 -1.8498143e-09 -2.8214535e-09 -2.9367142e-09 -389.11867 0 1718011 -389.11867 -389.11867 -5.7847344e-10 -8.3994532e-10 -6.6236761e-10 -2.3310739e-10 -389.11867 0 Loop time of 0.78987 on 1 procs for 1018 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 = -389.114596628 -389.118667664 -389.118667664 Force two-norm initial, final = 0.382782 2.15835e-12 Force max component initial, final = 0.290857 1.01308e-12 Final line search alpha, max atom move = 1 1.01308e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66863 | 0.66863 | 0.66863 | 0.0 | 84.65 Neigh | 0.018671 | 0.018671 | 0.018671 | 0.0 | 2.36 Comm | 0.024865 | 0.024865 | 0.024865 | 0.0 | 3.15 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.12 Other | | 0.07654 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1718011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718011 -389.02592 -389.02592 120.51484 -38.174121 106.84963 292.869 -389.02592 0 1718100 -389.03044 -389.03044 -0.18108073 -0.10850724 -0.39673867 -0.037996279 -389.03044 0 1718200 -389.03044 -389.03044 0.23441931 0.1602942 0.27193091 0.27103283 -389.03044 0 1718300 -389.03044 -389.03044 0.01585207 0.048081799 -0.038821465 0.038295876 -389.03044 0 1718400 -389.03044 -389.03044 -0.00056026133 -0.00063327995 -0.00056759144 -0.00047991261 -389.03044 0 1718500 -389.03044 -389.03044 -8.8222782e-06 -9.2075245e-06 -8.5967779e-06 -8.6625322e-06 -389.03044 0 1718600 -389.03044 -389.03044 3.0682454e-08 3.2698733e-08 2.6751331e-08 3.2597298e-08 -389.03044 0 1718662 -389.03044 -389.03044 7.9959936e-09 9.9111962e-09 2.9527124e-09 1.1124072e-08 -389.03044 0 Loop time of 0.534005 on 1 procs for 651 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 = -389.025916022 -389.03044161 -389.03044161 Force two-norm initial, final = 0.449161 1.9208e-11 Force max component initial, final = 0.353155 1.34135e-11 Final line search alpha, max atom move = 1 1.34135e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4411 | 0.4411 | 0.4411 | 0.0 | 82.60 Neigh | 0.023653 | 0.023653 | 0.023653 | 0.0 | 4.43 Comm | 0.017024 | 0.017024 | 0.017024 | 0.0 | 3.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.05144 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1718662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718662 -388.93216 -388.93216 194.97984 17.935425 140.25044 426.75366 -388.93216 0 1718700 -388.93744 -388.93744 -28.402016 -80.184191 -47.899965 42.878109 -388.93744 0 1718800 -388.93769 -388.93769 -0.36969639 0.95196583 -0.77376586 -1.2872891 -388.93769 0 1718900 -388.93769 -388.93769 -0.20236237 -0.21203097 -0.1924065 -0.20264965 -388.93769 0 1719000 -388.93769 -388.93769 -9.9236731e-06 6.3503666e-06 -3.3811875e-05 -2.3095111e-06 -388.93769 0 1719100 -388.93769 -388.93769 -3.417943e-09 4.2332347e-08 -4.7502266e-08 -5.0839093e-09 -388.93769 0 1719179 -388.93769 -388.93769 6.4956412e-09 4.8314535e-08 -3.0268613e-08 1.4410021e-09 -388.93769 0 Loop time of 0.41896 on 1 procs for 517 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 = -388.932160225 -388.937686281 -388.937686281 Force two-norm initial, final = 0.597428 7.01697e-11 Force max component initial, final = 0.514734 5.83136e-11 Final line search alpha, max atom move = 1 5.83136e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33231 | 0.33231 | 0.33231 | 0.0 | 79.32 Neigh | 0.032428 | 0.032428 | 0.032428 | 0.0 | 7.74 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 3.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.12 Other | | 0.0392 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1719179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719179 -388.84215 -388.84215 250.77965 79.501234 152.57664 520.26108 -388.84215 0 1719200 -388.84766 -388.84766 -31.654983 -101.98429 55.355666 -48.336327 -388.84766 0 1719300 -388.84828 -388.84828 3.8843943 2.6836343 7.2681103 1.7014382 -388.84828 0 1719400 -388.84829 -388.84829 0.11938245 1.6975918 -1.6223986 0.28295409 -388.84829 0 1719500 -388.84829 -388.84829 0.58739195 0.64441651 0.61308931 0.50467004 -388.84829 0 1719600 -388.84829 -388.84829 0.017004541 -0.11741081 0.1602925 0.0081319325 -388.84829 0 1719700 -388.84829 -388.84829 0.0022258599 0.0030083339 0.0016419208 0.002027325 -388.84829 0 1719800 -388.84829 -388.84829 -0.00021420552 -0.00029281282 -0.00010707035 -0.00024273338 -388.84829 0 1719900 -388.84829 -388.84829 2.0421523e-05 5.6061756e-05 -1.6732276e-05 2.1935089e-05 -388.84829 0 1720000 -388.84829 -388.84829 3.8008274e-09 -5.700289e-08 -5.1187288e-08 1.1959266e-07 -388.84829 0 1720044 -388.84829 -388.84829 5.2723208e-11 -1.4377385e-10 -4.4194933e-09 4.7214367e-09 -388.84829 0 Loop time of 0.694091 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 = -388.842151804 -388.84828647 -388.84828647 Force two-norm initial, final = 0.706024 9.24194e-12 Force max component initial, final = 0.627782 5.69707e-12 Final line search alpha, max atom move = 1 5.69707e-12 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58008 | 0.58008 | 0.58008 | 0.0 | 83.57 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 3.43 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 3.18 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.0671 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720044 -388.7612 -388.7612 234.41232 75.253308 131.15779 496.82587 -388.7612 0 1720100 -388.76654 -388.76654 -3.7655734 -17.068046 -5.3921045 11.16343 -388.76654 0 1720200 -388.76673 -388.76673 -20.917425 -14.888485 -17.832911 -30.030881 -388.76673 0 1720300 -388.76676 -388.76676 -2.7827504 -0.60127122 -0.77092634 -6.9760536 -388.76676 0 1720400 -388.76676 -388.76676 4.4346947 3.186011 7.9573823 2.1606907 -388.76676 0 1720500 -388.76676 -388.76676 -0.12024308 -0.080689306 -0.17201958 -0.10802034 -388.76676 0 1720600 -388.76676 -388.76676 0.0021063465 0.0018827827 0.005252329 -0.00081607228 -388.76676 0 1720700 -388.76676 -388.76676 1.6072709e-05 -0.00052966041 0.00016401951 0.00041385902 -388.76676 0 1720774 -388.76676 -388.76676 -1.2009234e-05 -1.5218549e-05 -7.4241557e-06 -1.3384997e-05 -388.76676 0 Loop time of 0.68945 on 1 procs for 730 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 = -388.761195704 -388.766762187 -388.766762187 Force two-norm initial, final = 0.667061 2.85152e-08 Force max component initial, final = 0.599824 1.83847e-08 Final line search alpha, max atom move = 1 1.83847e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47794 | 0.47794 | 0.47794 | 0.0 | 69.32 Neigh | 0.12935 | 0.12935 | 0.12935 | 0.0 | 18.76 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 3.71 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.10 Other | | 0.05574 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15415 ave 15415 max 15415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15415 Ave neighs/atom = 132.888 Neighbor list builds = 300 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720774 -388.69044 -388.69044 212.00843 68.247413 101.20384 466.57405 -388.69044 0 1720800 -388.69555 -388.69555 -11.562803 -14.819523 -9.2331819 -10.635703 -388.69555 0 1720900 -388.69622 -388.69622 -1.7945941 -1.8790367 -1.5025084 -2.0022371 -388.69622 0 1721000 -388.69622 -388.69622 -0.80799217 -0.82530738 -0.16693068 -1.4317385 -388.69622 0 1721100 -388.69622 -388.69622 -0.55628639 0.27395927 -1.3257676 -0.61705083 -388.69622 0 1721200 -388.69622 -388.69622 0.078892738 0.078135578 0.093637244 0.064905392 -388.69622 0 1721300 -388.69622 -388.69622 -0.0041739586 -0.0040879904 -0.0009054358 -0.0075284497 -388.69622 0 1721301 -388.69622 -388.69622 4.2950064e-06 -1.716168e-05 -1.3148563e-06 3.1361556e-05 -388.69622 0 Loop time of 0.42954 on 1 procs for 527 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 = -388.690444325 -388.696221517 -388.696221517 Force two-norm initial, final = 0.621081 7.52992e-07 Force max component initial, final = 0.563596 2.28291e-07 Final line search alpha, max atom move = 1 2.28291e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35179 | 0.35179 | 0.35179 | 0.0 | 81.90 Neigh | 0.022522 | 0.022522 | 0.022522 | 0.0 | 5.24 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 3.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.13 Other | | 0.04066 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15423 ave 15423 max 15423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15423 Ave neighs/atom = 132.957 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 : 1721301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721301 -388.63626 -388.63626 266.04084 183.80393 106.85615 507.46245 -388.63626 0 1721400 -388.64474 -388.64474 4.9188319 36.139969 -9.5856444 -11.797829 -388.64474 0 1721500 -388.64479 -388.64479 -3.8496117 -1.6147045 -1.6546957 -8.279435 -388.64479 0 1721600 -388.64479 -388.64479 1.6499781 0.58564727 1.3231928 3.0410942 -388.64479 0 1721700 -388.64479 -388.64479 1.0425449 0.68266506 1.1858481 1.2591214 -388.64479 0 1721763 -388.6448 -388.6448 0.024843208 0.026434014 0.026585398 0.021510211 -388.6448 0 Loop time of 0.47051 on 1 procs for 462 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 = -388.636256345 -388.644795021 -388.644795021 Force two-norm initial, final = 0.699302 6.69036e-05 Force max component initial, final = 0.613352 3.217e-05 Final line search alpha, max atom move = 1 3.217e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.309 | 0.309 | 0.309 | 0.0 | 65.67 Neigh | 0.10612 | 0.10612 | 0.10612 | 0.0 | 22.55 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 3.89 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.03655 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15399 ave 15399 max 15399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15399 Ave neighs/atom = 132.75 Neighbor list builds = 260 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 : 1721763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721763 -388.61054 -388.61054 304.00168 323.99245 138.20638 449.80619 -388.61054 0 1721800 -388.61664 -388.61664 143.50399 185.68163 212.23834 32.592001 -388.61664 0 1721900 -388.61838 -388.61838 2.0297671 2.243647 5.8007296 -1.9550752 -388.61838 0 1722000 -388.61841 -388.61841 -1.5388848 -2.4431722 -1.0045974 -1.1688847 -388.61841 0 1722100 -388.61841 -388.61841 0.13484289 0.12613833 -0.038186014 0.31657636 -388.61841 0 1722200 -388.61841 -388.61841 0.014068346 -0.026200613 0.019056428 0.049349222 -388.61841 0 1722300 -388.61841 -388.61841 -0.00012920016 -0.00014193033 -0.00013113516 -0.00011453498 -388.61841 0 1722400 -388.61841 -388.61841 -1.7463433e-07 4.9600667e-07 -2.1988336e-07 -8.0002629e-07 -388.61841 0 1722500 -388.61841 -388.61841 -9.9202667e-07 -1.0574642e-06 -9.94687e-07 -9.2392877e-07 -388.61841 0 1722600 -388.61841 -388.61841 6.7663653e-09 -1.4074507e-08 2.1279478e-08 1.3094125e-08 -388.61841 0 1722700 -388.61841 -388.61841 8.2947251e-09 8.9618651e-09 1.6689836e-08 -7.675258e-10 -388.61841 0 1722728 -388.61841 -388.61841 2.541754e-09 2.859524e-09 2.6691699e-09 2.0965681e-09 -388.61841 0 Loop time of 0.803534 on 1 procs for 965 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 = -388.610543582 -388.61840783 -388.61840783 Force two-norm initial, final = 0.714106 6.2228e-12 Force max component initial, final = 0.544211 3.46288e-12 Final line search alpha, max atom move = 1 3.46288e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64411 | 0.64411 | 0.64411 | 0.0 | 80.16 Neigh | 0.056391 | 0.056391 | 0.056391 | 0.0 | 7.02 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 3.30 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.11 Other | | 0.07536 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15383 Ave neighs/atom = 132.612 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 : 1722728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722728 -388.60523 -388.60523 282.07914 362.57641 136.34941 347.31162 -388.60523 0 1722800 -388.60949 -388.60949 2.2222462 1.0424278 3.0274569 2.5968538 -388.60949 0 1722900 -388.60974 -388.60974 0.2529108 4.633502 0.40624987 -4.2810195 -388.60974 0 1723000 -388.60976 -388.60976 -2.2305146 -2.8233292 -1.3516668 -2.5165479 -388.60976 0 1723100 -388.60976 -388.60976 -2.1333416 1.9012289 -2.6573305 -5.6439231 -388.60976 0 1723200 -388.60976 -388.60976 0.026741787 0.032063029 0.03304335 0.015118983 -388.60976 0 1723300 -388.60976 -388.60976 2.7246586e-07 1.3186732e-07 -2.0774278e-06 2.762958e-06 -388.60976 0 1723400 -388.60976 -388.60976 -5.9621811e-08 1.5111735e-06 -6.0331255e-07 -1.0867263e-06 -388.60976 0 1723451 -388.60976 -388.60976 1.0952254e-08 2.3009356e-09 -4.3825655e-09 3.4938393e-08 -388.60976 0 Loop time of 0.589738 on 1 procs for 723 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 = -388.605227205 -388.609763319 -388.609763319 Force two-norm initial, final = 0.642246 4.64522e-11 Force max component initial, final = 0.439187 4.23243e-11 Final line search alpha, max atom move = 1 4.23243e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46846 | 0.46846 | 0.46846 | 0.0 | 79.44 Neigh | 0.046643 | 0.046643 | 0.046643 | 0.0 | 7.91 Comm | 0.019753 | 0.019753 | 0.019753 | 0.0 | 3.35 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05403 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15383 Ave neighs/atom = 132.612 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 : 1723451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723451 -388.60689 -388.60689 182.198 268.64099 86.095827 191.85719 -388.60689 0 1723500 -388.60801 -388.60801 42.507739 46.804392 26.547735 54.17109 -388.60801 0 1723600 -388.60817 -388.60817 5.1035406 1.6537308 6.2419077 7.4149834 -388.60817 0 1723700 -388.60818 -388.60818 4.0036702 4.2487881 4.6560137 3.1062089 -388.60818 0 1723800 -388.60819 -388.60819 0.25080228 0.42620029 0.73101234 -0.40480579 -388.60819 0 1723900 -388.60819 -388.60819 -0.024690496 -0.016035679 -0.060472173 0.0024363621 -388.60819 0 1724000 -388.60819 -388.60819 -0.00034086811 -0.00035821172 -0.00031731561 -0.00034707701 -388.60819 0 1724100 -388.60819 -388.60819 -4.2554819e-06 -4.1842511e-06 -4.5624296e-06 -4.0197649e-06 -388.60819 0 1724200 -388.60819 -388.60819 2.8186469e-08 8.257168e-07 1.3337701e-06 -2.0749275e-06 -388.60819 0 1724300 -388.60819 -388.60819 -6.3732248e-09 -1.1348258e-08 -1.8099213e-09 -5.9614949e-09 -388.60819 0 1724400 -388.60819 -388.60819 -1.3496736e-08 -1.6510002e-08 -9.516522e-09 -1.4463684e-08 -388.60819 0 1724500 -388.60819 -388.60819 -2.1760574e-08 -1.8768474e-08 -1.5754618e-08 -3.0758628e-08 -388.60819 0 1724514 -388.60819 -388.60819 -1.2902416e-08 -1.3231106e-08 -6.9258405e-09 -1.8550301e-08 -388.60819 0 Loop time of 0.856765 on 1 procs for 1063 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 = -388.606889591 -388.608188926 -388.608188926 Force two-norm initial, final = 0.418473 3.0023e-11 Force max component initial, final = 0.325732 2.24947e-11 Final line search alpha, max atom move = 1 2.24947e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71139 | 0.71139 | 0.71139 | 0.0 | 83.03 Neigh | 0.033574 | 0.033574 | 0.033574 | 0.0 | 3.92 Comm | 0.027539 | 0.027539 | 0.027539 | 0.0 | 3.21 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.12 Other | | 0.083 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15385 ave 15385 max 15385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15385 Ave neighs/atom = 132.629 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724514 -388.60755 -388.60755 85.94699 139.1029 35.007263 83.730812 -388.60755 0 1724600 -388.60779 -388.60779 -0.4937764 1.8058522 1.5002162 -4.7873976 -388.60779 0 1724700 -388.6078 -388.6078 0.1565496 -0.023067829 0.84361845 -0.35090181 -388.6078 0 1724800 -388.6078 -388.6078 -0.23166941 0.27882573 -0.37681624 -0.59701773 -388.6078 0 1724900 -388.6078 -388.6078 0.0458705 0.069966022 -0.060021762 0.12766724 -388.6078 0 1725000 -388.6078 -388.6078 0.0085676999 0.0034851823 0.0087609273 0.01345699 -388.6078 0 1725100 -388.6078 -388.6078 8.6169423e-05 8.6473062e-05 8.8303064e-05 8.3732142e-05 -388.6078 0 1725200 -388.6078 -388.6078 1.032367e-07 1.9906433e-07 1.2037646e-07 -9.7306776e-09 -388.6078 0 1725219 -388.6078 -388.6078 3.7219429e-07 4.2823166e-07 2.1528956e-07 4.7306165e-07 -388.6078 0 Loop time of 0.545414 on 1 procs for 705 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 = -388.607547704 -388.607801554 -388.607801554 Force two-norm initial, final = 0.203173 8.45125e-10 Force max component initial, final = 0.168761 5.73955e-10 Final line search alpha, max atom move = 1 5.73955e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46243 | 0.46243 | 0.46243 | 0.0 | 84.79 Neigh | 0.0074852 | 0.0074852 | 0.0074852 | 0.0 | 1.37 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 3.19 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.12 Other | | 0.05728 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 1725219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725219 -388.60787 -388.60787 -24.029926 -30.091447 -18.869886 -23.128446 -388.60787 0 1725300 -388.60789 -388.60789 0.26874873 -0.38659551 1.9295147 -0.73667297 -388.60789 0 1725400 -388.60789 -388.60789 0.31353016 0.44996287 0.021608914 0.46901868 -388.60789 0 1725500 -388.60789 -388.60789 0.39532243 0.46010642 0.50562829 0.2202326 -388.60789 0 1725600 -388.60789 -388.60789 -0.0015935542 -0.0033684401 0.0029517977 -0.0043640201 -388.60789 0 1725700 -388.60789 -388.60789 -5.4024058e-05 -0.001380467 0.0010452397 0.00017315513 -388.60789 0 1725800 -388.60789 -388.60789 -1.8761958e-05 -2.019038e-05 -1.8079398e-05 -1.8016095e-05 -388.60789 0 1725900 -388.60789 -388.60789 1.0779098e-07 8.0158267e-08 1.3891997e-07 1.0429471e-07 -388.60789 0 1725956 -388.60789 -388.60789 2.3492382e-08 2.7367884e-08 2.3812901e-08 1.9296362e-08 -388.60789 0 Loop time of 0.514964 on 1 procs for 737 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 = -388.607870386 -388.607889506 -388.607889506 Force two-norm initial, final = 0.05192 5.43092e-11 Force max component initial, final = 0.0365171 3.321e-11 Final line search alpha, max atom move = 1 3.321e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4432 | 0.4432 | 0.4432 | 0.0 | 86.06 Neigh | 0.0042703 | 0.0042703 | 0.0042703 | 0.0 | 0.83 Comm | 0.01688 | 0.01688 | 0.01688 | 0.0 | 3.28 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.12 Other | | 0.04985 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 1725956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725956 -388.60805 -388.60805 -127.04464 -186.51367 -71.704429 -122.91583 -388.60805 0 1726000 -388.60851 -388.60851 8.5156938 -6.9233885 28.804643 3.6658267 -388.60851 0 1726100 -388.60855 -388.60855 3.0586752 9.5739426 7.3496748 -7.7475919 -388.60855 0 1726200 -388.60858 -388.60858 -0.42960563 -0.32923336 -0.35767957 -0.60190396 -388.60858 0 1726300 -388.60858 -388.60858 -0.11980628 -0.084179576 -0.24583299 -0.029406268 -388.60858 0 1726319 -388.60858 -388.60858 0.0096933124 0.012088552 0.00907932 0.0079120653 -388.60858 0 Loop time of 0.301724 on 1 procs for 363 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 = -388.608048061 -388.608583543 -388.608583543 Force two-norm initial, final = 0.28723 4.5737e-05 Force max component initial, final = 0.226324 1.46652e-05 Final line search alpha, max atom move = 1 1.46652e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22986 | 0.22986 | 0.22986 | 0.0 | 76.18 Neigh | 0.033803 | 0.033803 | 0.033803 | 0.0 | 11.20 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 3.64 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.12 Other | | 0.02665 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 1726319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726319 -388.60968 -388.60968 -206.63057 -281.28825 -125.7702 -212.83327 -388.60968 0 1726400 -388.61151 -388.61151 -2.0207708 -5.9104485 -10.215013 10.06315 -388.61151 0 1726500 -388.61152 -388.61152 0.030747659 0.19419466 -0.10165256 -0.00029913254 -388.61152 0 1726600 -388.61152 -388.61152 -0.18102499 -0.1705686 -0.37696058 0.0044542288 -388.61152 0 1726700 -388.61152 -388.61152 -0.044870214 -0.043843338 -0.047491362 -0.043275942 -388.61152 0 1726800 -388.61152 -388.61152 -9.0324013e-05 -0.00017409424 -5.4932237e-05 -4.1945561e-05 -388.61152 0 1726900 -388.61152 -388.61152 -3.6870502e-06 -1.4017211e-05 1.6502303e-06 1.3058298e-06 -388.61152 0 1727000 -388.61152 -388.61152 1.1059692e-07 1.3047814e-07 1.2804367e-07 7.3268941e-08 -388.61152 0 1727043 -388.61152 -388.61152 -8.7663287e-09 -1.3727021e-08 -3.5244432e-09 -9.047522e-09 -388.61152 0 Loop time of 0.576685 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609679468 -388.61152332 -388.61152332 Force two-norm initial, final = 0.460006 2.13392e-11 Force max component initial, final = 0.341198 1.66424e-11 Final line search alpha, max atom move = 1 1.66424e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47655 | 0.47655 | 0.47655 | 0.0 | 82.64 Neigh | 0.024227 | 0.024227 | 0.024227 | 0.0 | 4.20 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 3.38 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05559 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 1727043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727043 -388.61888 -388.61888 -259.99469 -303.98065 -179.2922 -296.71121 -388.61888 0 1727100 -388.62232 -388.62232 16.014746 62.989216 39.961524 -54.906501 -388.62232 0 1727200 -388.62292 -388.62292 16.413236 4.9738201 7.0685908 37.197296 -388.62292 0 1727300 -388.62309 -388.62309 18.606931 13.418019 13.969308 28.433465 -388.62309 0 1727400 -388.62312 -388.62312 0.17669899 0.1380213 0.16823484 0.22384083 -388.62312 0 1727500 -388.62313 -388.62313 0.44236488 1.1601661 1.1889796 -1.0220511 -388.62313 0 1727600 -388.62313 -388.62313 0.086917014 0.10169059 -0.072483699 0.23154415 -388.62313 0 1727700 -388.62313 -388.62313 0.46126786 0.58217504 0.3321551 0.46947345 -388.62313 0 1727800 -388.62313 -388.62313 -0.0206859 -0.020138129 -0.021797387 -0.020122183 -388.62313 0 1727900 -388.62313 -388.62313 1.212716e-06 2.8911875e-06 -1.4972341e-05 1.5719301e-05 -388.62313 0 1728000 -388.62313 -388.62313 6.6091633e-08 5.1148882e-08 2.4970707e-07 -1.0258105e-07 -388.62313 0 1728085 -388.62313 -388.62313 -1.2877002e-08 -1.8926124e-08 1.8572686e-07 -2.0543175e-07 -388.62313 0 Loop time of 0.956777 on 1 procs for 1042 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 = -388.618883279 -388.623130444 -388.623130444 Force two-norm initial, final = 0.571211 3.38964e-10 Force max component initial, final = 0.368472 2.4898e-10 Final line search alpha, max atom move = 1 2.4898e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67169 | 0.67169 | 0.67169 | 0.0 | 70.20 Neigh | 0.16868 | 0.16868 | 0.16868 | 0.0 | 17.63 Comm | 0.036951 | 0.036951 | 0.036951 | 0.0 | 3.86 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.07832 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 412 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728085 -388.6441 -388.6441 -267.21733 -234.75394 -197.3995 -369.49854 -388.6441 0 1728100 -388.64879 -388.64879 40.390402 148.23056 106.63887 -133.69823 -388.64879 0 1728200 -388.65192 -388.65192 91.16249 76.539939 77.35042 119.59711 -388.65192 0 1728300 -388.65217 -388.65217 -1.771974 1.9572941 -2.6022032 -4.6710128 -388.65217 0 1728400 -388.65218 -388.65218 2.7133447 2.7975084 2.6426561 2.6998695 -388.65218 0 1728500 -388.65218 -388.65218 0.00028996642 0.082967591 -0.27260749 0.1905098 -388.65218 0 1728600 -388.65218 -388.65218 0.0066668092 -0.031715555 0.0031532543 0.048562728 -388.65218 0 1728700 -388.65218 -388.65218 -0.0083001561 -0.00717171 -0.009001922 -0.0087268363 -388.65218 0 1728800 -388.65218 -388.65218 9.4027852e-07 9.3889876e-05 -0.00010232837 1.1259333e-05 -388.65218 0 1728883 -388.65218 -388.65218 1.9475041e-07 2.0523612e-07 1.9472977e-07 1.8428536e-07 -388.65218 0 Loop time of 0.689022 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 = -388.644096029 -388.652178143 -388.652178143 Force two-norm initial, final = 0.604008 9.96059e-10 Force max component initial, final = 0.447467 2.48237e-10 Final line search alpha, max atom move = 1 2.48237e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50469 | 0.50469 | 0.50469 | 0.0 | 73.25 Neigh | 0.099792 | 0.099792 | 0.099792 | 0.0 | 14.48 Comm | 0.025773 | 0.025773 | 0.025773 | 0.0 | 3.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.10 Other | | 0.05787 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 247 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728883 -388.6981 -388.6981 -293.05943 -160.59162 -179.16188 -539.42478 -388.6981 0 1728900 -388.70528 -388.70528 -1.326577 -175.28917 -125.16621 296.47565 -388.70528 0 1729000 -388.71016 -388.71016 -86.44131 -71.517377 -73.680817 -114.12573 -388.71016 0 1729100 -388.71068 -388.71068 -21.464923 -13.484782 -15.283297 -35.626691 -388.71068 0 1729200 -388.71071 -388.71071 -3.4185825 -1.1643527 -1.8122664 -7.2791285 -388.71071 0 1729300 -388.71072 -388.71072 1.4875193 2.4651125 2.2762099 -0.27876463 -388.71072 0 1729400 -388.71072 -388.71072 0.030870892 -0.060919702 0.1530987 0.00043368224 -388.71072 0 1729500 -388.71072 -388.71072 0.16164892 0.6808913 -0.24127796 0.045333425 -388.71072 0 1729600 -388.71072 -388.71072 0.0063984567 -0.088436975 -0.0075353177 0.11516766 -388.71072 0 1729700 -388.71072 -388.71072 -0.0013793428 -0.0030259213 -0.0014851447 0.00037303763 -388.71072 0 1729757 -388.71072 -388.71072 -2.511248e-05 2.7154999e-05 -8.0465225e-05 -2.2027214e-05 -388.71072 0 Loop time of 0.83415 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698103753 -388.710720244 -388.710720244 Force two-norm initial, final = 0.744234 1.57978e-07 Force max component initial, final = 0.652422 9.71837e-08 Final line search alpha, max atom move = 1 9.71837e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58741 | 0.58741 | 0.58741 | 0.0 | 70.42 Neigh | 0.14438 | 0.14438 | 0.14438 | 0.0 | 17.31 Comm | 0.031893 | 0.031893 | 0.031893 | 0.0 | 3.82 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.06946 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 348 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729757 -388.78396 -388.78396 -287.75018 -88.854015 -151.98223 -622.41429 -388.78396 0 1729800 -388.79267 -388.79267 0.41903128 21.06153 12.294852 -32.099288 -388.79267 0 1729900 -388.79339 -388.79339 -6.3972565 -4.4553845 -9.6171421 -5.1192428 -388.79339 0 1730000 -388.79339 -388.79339 -0.81492002 -2.655525 -1.1214643 1.3322292 -388.79339 0 1730100 -388.79339 -388.79339 0.60513108 0.36873085 1.5696339 -0.12297149 -388.79339 0 1730200 -388.7934 -388.7934 -0.078383859 0.20182415 0.62157846 -1.0585542 -388.7934 0 1730300 -388.7934 -388.7934 0.0011435256 -0.0013715271 0.0038596761 0.00094242781 -388.7934 0 1730400 -388.7934 -388.7934 6.9720404e-07 -4.7124371e-05 4.8636419e-05 5.795636e-07 -388.7934 0 1730500 -388.7934 -388.7934 -5.4998346e-08 4.5948712e-08 3.882769e-08 -2.4977144e-07 -388.7934 0 1730600 -388.7934 -388.7934 6.0183214e-08 7.9142504e-08 2.623296e-08 7.5174179e-08 -388.7934 0 1730700 -388.7934 -388.7934 5.5191382e-10 -5.0789427e-10 -2.7066391e-09 4.8702748e-09 -388.7934 0 1730763 -388.7934 -388.7934 6.7268801e-10 1.426486e-09 5.1185166e-11 5.4039288e-10 -388.7934 0 Loop time of 0.787821 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783960864 -388.793395387 -388.793395387 Force two-norm initial, final = 0.812337 2.06335e-12 Force max component initial, final = 0.751803 1.72105e-12 Final line search alpha, max atom move = 1 1.72105e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62431 | 0.62431 | 0.62431 | 0.0 | 79.25 Neigh | 0.063906 | 0.063906 | 0.063906 | 0.0 | 8.11 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 3.51 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.11 Other | | 0.07089 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 152 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 : 1730763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730763 -388.88467 -388.88467 -315.60154 -100.36367 -162.34986 -684.0911 -388.88467 0 1730800 -388.89245 -388.89245 -118.04006 -128.05469 -110.36498 -115.70053 -388.89245 0 1730900 -388.8935 -388.8935 -25.107233 -5.889354 -6.4857978 -62.946547 -388.8935 0 1731000 -388.89359 -388.89359 7.7636178 9.5706868 9.1572861 4.5628806 -388.89359 0 1731100 -388.89361 -388.89361 -0.21532597 -2.1975676 -1.8792707 3.4308604 -388.89361 0 1731200 -388.89361 -388.89361 -1.3616599 -1.7997507 -1.0815013 -1.2037277 -388.89361 0 1731300 -388.89361 -388.89361 0.30400219 0.46847944 0.0042455656 0.43928157 -388.89361 0 1731400 -388.89361 -388.89361 -0.86478713 -1.3183677 -0.70158278 -0.57441091 -388.89361 0 1731500 -388.89361 -388.89361 -0.91326997 -0.80510852 -0.90759622 -1.0271052 -388.89361 0 1731600 -388.89361 -388.89361 -0.019080659 -0.044108775 -0.028648564 0.015515363 -388.89361 0 1731700 -388.89361 -388.89361 -0.00098129613 -0.0013860008 -0.0015540885 -3.7990686e-06 -388.89361 0 1731800 -388.89361 -388.89361 -8.3535877e-07 2.6161641e-06 -4.3342447e-07 -4.688816e-06 -388.89361 0 1731900 -388.89361 -388.89361 -1.9070072e-11 -3.2129403e-09 1.2433281e-09 1.9124019e-09 -388.89361 0 1732000 -388.89361 -388.89361 1.1119469e-08 5.4704464e-09 1.992395e-08 7.9640093e-09 -388.89361 0 1732012 -388.89361 -388.89361 8.0143697e-09 -9.194872e-09 2.6100607e-08 7.1373736e-09 -388.89361 0 Loop time of 1.15906 on 1 procs for 1249 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884667173 -388.89360956 -388.89360956 Force two-norm initial, final = 0.89193 3.4909e-11 Force max component initial, final = 0.825547 3.1474e-11 Final line search alpha, max atom move = 1 3.1474e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84079 | 0.84079 | 0.84079 | 0.0 | 72.54 Neigh | 0.17505 | 0.17505 | 0.17505 | 0.0 | 15.10 Comm | 0.043218 | 0.043218 | 0.043218 | 0.0 | 3.73 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.10 Other | | 0.09857 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 410 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732012 -388.99867 -388.99867 -334.00513 -93.972529 -165.12699 -742.91587 -388.99867 0 1732100 -389.00794 -389.00794 0.88447905 2.3342999 -2.293051 2.6121883 -389.00794 0 1732200 -389.00802 -389.00802 -2.3938479 -2.0261741 0.38889663 -5.5442662 -389.00802 0 1732300 -389.00802 -389.00802 -0.8608612 -0.75635345 -0.58995188 -1.2362783 -389.00802 0 1732400 -389.00802 -389.00802 -0.50778456 -0.38082407 -0.60599774 -0.53653188 -389.00802 0 1732500 -389.00802 -389.00802 -0.28313459 -0.51357528 0.085165325 -0.4209938 -389.00802 0 1732600 -389.00802 -389.00802 -0.053664286 -0.095895954 -0.034778742 -0.030318161 -389.00802 0 1732700 -389.00802 -389.00802 -0.030983212 -0.041926445 -0.028245301 -0.022777891 -389.00802 0 1732732 -389.00802 -389.00802 0.006284098 0.010501384 0.0025477004 0.0058032096 -389.00802 0 Loop time of 0.598986 on 1 procs for 720 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99866986 -389.00802209 -389.00802209 Force two-norm initial, final = 0.964414 1.48061e-05 Force max component initial, final = 0.895839 1.26507e-05 Final line search alpha, max atom move = 1 1.26507e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46237 | 0.46237 | 0.46237 | 0.0 | 77.19 Neigh | 0.060849 | 0.060849 | 0.060849 | 0.0 | 10.16 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 3.44 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.11 Other | | 0.05436 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1732732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732732 -389.12222 -389.12222 -306.18173 -52.816681 -129.38143 -736.34709 -389.12222 0 1732800 -389.13097 -389.13097 -52.382732 -59.764483 -52.079938 -45.303774 -389.13097 0 1732900 -389.13115 -389.13115 -7.5442489 -8.8467666 -9.0976211 -4.6883592 -389.13115 0 1733000 -389.13115 -389.13115 0.79673543 -0.032902892 -0.099078389 2.5221876 -389.13115 0 1733100 -389.13115 -389.13115 0.020730379 0.26598494 -0.10478352 -0.099010278 -389.13115 0 1733200 -389.13115 -389.13115 0.011298397 0.1500333 -0.24074703 0.12460892 -389.13115 0 1733300 -389.13115 -389.13115 -0.19689067 -0.16364666 -0.25567924 -0.17134611 -389.13115 0 1733400 -389.13115 -389.13115 -0.039438727 -0.060394414 -0.035029709 -0.022892057 -389.13115 0 1733500 -389.13115 -389.13115 0.0032903716 0.00050967754 0.0040608579 0.0053005794 -389.13115 0 1733600 -389.13115 -389.13115 5.6562575e-09 -6.5779032e-07 7.3346091e-07 -5.8701817e-08 -389.13115 0 1733700 -389.13115 -389.13115 2.8497638e-09 -7.3366031e-09 5.5597796e-08 -3.9711902e-08 -389.13115 0 1733797 -389.13115 -389.13115 -2.9079637e-09 -1.7787557e-09 -3.2560018e-09 -3.6891336e-09 -389.13115 0 Loop time of 0.892533 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122224281 -389.131153746 -389.131153746 Force two-norm initial, final = 0.948231 7.21472e-12 Force max component initial, final = 0.887306 4.44654e-12 Final line search alpha, max atom move = 1 4.44654e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67927 | 0.67927 | 0.67927 | 0.0 | 76.11 Neigh | 0.10196 | 0.10196 | 0.10196 | 0.0 | 11.42 Comm | 0.031085 | 0.031085 | 0.031085 | 0.0 | 3.48 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.11 Other | | 0.07898 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 244 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733797 -389.24733 -389.24733 -259.16426 -35.578325 -69.923098 -671.99134 -389.24733 0 1733800 -389.24979 -389.24979 944.91995 638.51101 713.75195 1482.4969 -389.24979 0 1733900 -389.25506 -389.25506 9.0160886 -3.8103986 6.5618845 24.29678 -389.25506 0 1734000 -389.25516 -389.25516 -4.9135873 -8.5116901 -10.404943 4.1758716 -389.25516 0 1734100 -389.25517 -389.25517 -3.0391359 -3.2334849 -3.3454149 -2.5385079 -389.25517 0 1734200 -389.25517 -389.25517 0.4893408 0.45108551 0.55666761 0.46026929 -389.25517 0 1734300 -389.25517 -389.25517 0.14152681 0.26346918 0.077997399 0.083113859 -389.25517 0 1734400 -389.25517 -389.25517 0.33631078 0.33750738 0.38481583 0.28660913 -389.25517 0 1734500 -389.25517 -389.25517 0.023498445 0.05115863 -0.037683767 0.057020472 -389.25517 0 1734600 -389.25517 -389.25517 -0.031979726 -0.038887243 -0.038889297 -0.018162638 -389.25517 0 1734700 -389.25517 -389.25517 0.005869952 0.014659758 0.010554082 -0.0076039842 -389.25517 0 1734800 -389.25517 -389.25517 -0.00031744661 -0.0015177468 -0.00064431054 0.0012097175 -389.25517 0 1734900 -389.25517 -389.25517 2.2794426e-07 3.6572134e-05 8.8364841e-06 -4.4724785e-05 -389.25517 0 1735000 -389.25517 -389.25517 -1.0343049e-09 -5.4507454e-10 -4.7257329e-09 2.1678926e-09 -389.25517 0 1735062 -389.25517 -389.25517 -8.3071902e-09 -5.1804523e-09 -1.7075775e-08 -2.665343e-09 -389.25517 0 Loop time of 1.06836 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247331539 -389.255170376 -389.255170376 Force two-norm initial, final = 0.865376 2.19287e-11 Force max component initial, final = 0.809321 2.05582e-11 Final line search alpha, max atom move = 1 2.05582e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79625 | 0.79625 | 0.79625 | 0.0 | 74.53 Neigh | 0.14048 | 0.14048 | 0.14048 | 0.0 | 13.15 Comm | 0.037655 | 0.037655 | 0.037655 | 0.0 | 3.52 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.11 Other | | 0.09256 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 354 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735062 -389.36487 -389.36487 -205.53105 -67.718725 3.0236795 -551.8981 -389.36487 0 1735100 -389.37047 -389.37047 -25.174316 -87.194184 33.004149 -21.332915 -389.37047 0 1735200 -389.37061 -389.37061 -1.3288943 -2.4054012 -1.8851407 0.30385901 -389.37061 0 1735300 -389.37061 -389.37061 -1.082338 -1.1205865 -1.3347559 -0.79167164 -389.37061 0 1735400 -389.37061 -389.37061 -0.011141382 -0.033843914 -0.0075993019 0.0080190689 -389.37061 0 1735500 -389.37061 -389.37061 7.2918163e-08 -5.7310788e-06 1.3623445e-05 -7.6736119e-06 -389.37061 0 1735573 -389.37061 -389.37061 -3.5893282e-08 -4.2119274e-08 -4.6389646e-08 -1.9170926e-08 -389.37061 0 Loop time of 0.417022 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364868546 -389.370611067 -389.370611067 Force two-norm initial, final = 0.720166 8.82977e-11 Force max component initial, final = 0.664435 5.58305e-11 Final line search alpha, max atom move = 1 5.58305e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32958 | 0.32958 | 0.32958 | 0.0 | 79.03 Neigh | 0.03404 | 0.03404 | 0.03404 | 0.0 | 8.16 Comm | 0.014178 | 0.014178 | 0.014178 | 0.0 | 3.40 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.12 Other | | 0.03864 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1735573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735573 -389.46474 -389.46474 -181.58677 -134.48845 35.953303 -446.22517 -389.46474 0 1735600 -389.46866 -389.46866 -11.765937 -0.27476368 -24.732108 -10.290938 -389.46866 0 1735700 -389.4688 -389.4688 -3.9300343 -3.7672717 -4.5110437 -3.5117876 -389.4688 0 1735800 -389.4688 -389.4688 -0.11258009 -0.094522164 -0.020140657 -0.22307745 -389.4688 0 1735900 -389.4688 -389.4688 0.0008635215 0.034162078 -0.0050075682 -0.026563946 -389.4688 0 1736000 -389.4688 -389.4688 0.00054650857 0.0003702938 -0.00012210373 0.0013913356 -389.4688 0 1736100 -389.4688 -389.4688 0.00010379137 0.00012026978 8.4171579e-05 0.00010693275 -389.4688 0 1736200 -389.4688 -389.4688 6.2001371e-08 2.2896243e-07 -2.6818411e-07 2.2522579e-07 -389.4688 0 1736300 -389.4688 -389.4688 1.5067511e-09 -2.7808679e-10 6.5205225e-09 -1.7221825e-09 -389.4688 0 1736400 -389.4688 -389.4688 -3.0489422e-09 -1.5836494e-09 -3.3919228e-09 -4.1712543e-09 -389.4688 0 1736408 -389.4688 -389.4688 -9.2408585e-10 -1.5552754e-09 5.9567065e-10 -1.8126528e-09 -389.4688 0 Loop time of 0.618995 on 1 procs for 835 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 = -389.464741612 -389.46880087 -389.46880087 Force two-norm initial, final = 0.606986 3.12528e-12 Force max component initial, final = 0.537082 2.18213e-12 Final line search alpha, max atom move = 1 2.18213e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51772 | 0.51772 | 0.51772 | 0.0 | 83.64 Neigh | 0.021474 | 0.021474 | 0.021474 | 0.0 | 3.47 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 3.19 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.05911 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1736408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736408 -389.54167 -389.54167 -160.19159 -176.89038 34.817689 -338.50209 -389.54167 0 1736500 -389.54421 -389.54421 -10.040745 -14.231451 -4.7123262 -11.178459 -389.54421 0 1736600 -389.54422 -389.54422 -0.31523422 -0.37920757 -0.44663811 -0.11985697 -389.54422 0 1736700 -389.54422 -389.54422 -0.0029367742 -0.0073076367 -0.0014985029 -4.1829879e-06 -389.54422 0 1736800 -389.54422 -389.54422 6.1551018e-06 2.7876297e-06 -6.7479432e-06 2.2425619e-05 -389.54422 0 1736900 -389.54422 -389.54422 -1.8474148e-08 -2.2829784e-08 -1.4617991e-08 -1.7974669e-08 -389.54422 0 1737000 -389.54422 -389.54422 2.2163237e-09 -1.9987922e-09 3.9245651e-09 4.7231983e-09 -389.54422 0 1737036 -389.54422 -389.54422 9.8210272e-10 1.462556e-09 1.0372164e-09 4.4653574e-10 -389.54422 0 Loop time of 0.501459 on 1 procs for 628 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 = -389.541668322 -389.54421618 -389.54421618 Force two-norm initial, final = 0.494839 3.9724e-12 Force max component initial, final = 0.407344 1.75982e-12 Final line search alpha, max atom move = 1 1.75982e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41681 | 0.41681 | 0.41681 | 0.0 | 83.12 Neigh | 0.017877 | 0.017877 | 0.017877 | 0.0 | 3.57 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.23 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.13 Other | | 0.04979 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1737036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737036 -389.59332 -389.59332 -106.41559 -150.27211 36.637473 -205.61213 -389.59332 0 1737100 -389.59437 -389.59437 1.7510419 4.505812 1.0139584 -0.26664477 -389.59437 0 1737200 -389.59438 -389.59438 -0.037607726 0.063285279 -0.02491577 -0.15119269 -389.59438 0 1737300 -389.59438 -389.59438 -0.021005271 0.048991883 0.04564013 -0.15764783 -389.59438 0 1737400 -389.59438 -389.59438 0.00015283731 0.00037941657 -0.0010577535 0.0011368488 -389.59438 0 1737500 -389.59438 -389.59438 6.2873912e-08 -2.1062339e-06 2.3960514e-06 -1.0119584e-07 -389.59438 0 1737600 -389.59438 -389.59438 1.1236134e-08 2.3287774e-09 9.3163787e-09 2.2063246e-08 -389.59438 0 1737682 -389.59438 -389.59438 1.4841293e-09 2.459308e-09 1.5630788e-09 4.3000117e-10 -389.59438 0 Loop time of 0.484493 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593318679 -389.594381521 -389.594381521 Force two-norm initial, final = 0.329264 5.05518e-12 Force max component initial, final = 0.247382 2.95886e-12 Final line search alpha, max atom move = 1 2.95886e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40954 | 0.40954 | 0.40954 | 0.0 | 84.53 Neigh | 0.010673 | 0.010673 | 0.010673 | 0.0 | 2.20 Comm | 0.015521 | 0.015521 | 0.015521 | 0.0 | 3.20 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.04804 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1737682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737682 -389.6194 -389.6194 -40.345044 -89.78063 36.166906 -67.421408 -389.6194 0 1737700 -389.61955 -389.61955 0.87247366 -0.41527519 2.7016185 0.33107764 -389.61955 0 1737800 -389.61955 -389.61955 0.43184411 0.95924574 1.617242 -1.2809554 -389.61955 0 1737900 -389.61956 -389.61956 -0.45682885 0.13586146 -1.3937579 -0.11259015 -389.61956 0 1738000 -389.61956 -389.61956 -0.091405639 0.25211737 0.16490648 -0.69124076 -389.61956 0 1738100 -389.61956 -389.61956 -0.0001076004 -0.0088943777 0.014063213 -0.0054916367 -389.61956 0 1738200 -389.61956 -389.61956 -0.00033146512 -0.00035868717 -0.00031536043 -0.00032034776 -389.61956 0 1738300 -389.61956 -389.61956 -2.0924446e-08 -5.4325749e-08 2.2351466e-08 -3.0799054e-08 -389.61956 0 1738374 -389.61956 -389.61956 -1.1369249e-09 2.1497503e-09 1.8142476e-09 -7.3747725e-09 -389.61956 0 Loop time of 0.536923 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 = -389.619396076 -389.619555619 -389.619555619 Force two-norm initial, final = 0.148542 1.28942e-11 Force max component initial, final = 0.108005 8.87186e-12 Final line search alpha, max atom move = 1 8.87186e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46059 | 0.46059 | 0.46059 | 0.0 | 85.78 Neigh | 0.0029588 | 0.0029588 | 0.0029588 | 0.0 | 0.55 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 3.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.12 Other | | 0.05563 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1738374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738374 -389.62165 -389.62165 -2.7374801 -43.600609 38.021839 -2.6336705 -389.62165 0 1738400 -389.62166 -389.62166 -0.013436886 -0.44088901 0.35398215 0.046596195 -389.62166 0 1738500 -389.62166 -389.62166 0.0012992435 0.0012554269 0.0016350173 0.0010072864 -389.62166 0 1738543 -389.62166 -389.62166 -0.0026755834 -0.0040236228 -0.00028702282 -0.0037161047 -389.62166 0 Loop time of 0.122829 on 1 procs for 169 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 = -389.621652554 -389.621656677 -389.621656677 Force two-norm initial, final = 0.0697413 6.61988e-06 Force max component initial, final = 0.0524484 4.84046e-06 Final line search alpha, max atom move = 1 4.84046e-06 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10554 | 0.10554 | 0.10554 | 0.0 | 85.93 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.88 Comm | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 3.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.14 Other | | 0.01219 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1738543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738543 -389.60323 -389.60323 17.028039 -27.801612 53.596336 25.289392 -389.60323 0 1738600 -389.60329 -389.60329 0.6153049 0.52375782 1.2908844 0.031272481 -389.60329 0 1738700 -389.60329 -389.60329 0.023073498 0.048014376 0.0078937312 0.013312388 -389.60329 0 1738800 -389.60329 -389.60329 0.023909026 0.022397344 0.017120959 0.032208776 -389.60329 0 1738900 -389.60329 -389.60329 0.0012519751 0.0080253587 0.0078989581 -0.012168391 -389.60329 0 1739000 -389.60329 -389.60329 7.9227422e-06 8.6884656e-08 5.8851927e-06 1.7796149e-05 -389.60329 0 1739100 -389.60329 -389.60329 5.561158e-07 6.1037143e-07 5.402414e-07 5.1773456e-07 -389.60329 0 1739200 -389.60329 -389.60329 -1.7301952e-08 -3.143732e-09 -7.4868074e-10 -4.8013443e-08 -389.60329 0 1739203 -389.60329 -389.60329 2.3204391e-09 5.9136111e-09 1.0608924e-08 -9.5612176e-09 -389.60329 0 Loop time of 0.502288 on 1 procs for 660 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 = -389.603234377 -389.603286571 -389.603286571 Force two-norm initial, final = 0.0830809 2.40916e-11 Force max component initial, final = 0.0644724 1.27612e-11 Final line search alpha, max atom move = 1 1.27612e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43065 | 0.43065 | 0.43065 | 0.0 | 85.74 Neigh | 0.0031645 | 0.0031645 | 0.0031645 | 0.0 | 0.63 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 3.17 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.12 Other | | 0.0518 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739203 -389.57013 -389.57013 -1.341313 -81.99758 72.882568 5.0910732 -389.57013 0 1739300 -389.57024 -389.57024 -0.0041859331 -0.0033982902 0.040759813 -0.049919322 -389.57024 0 1739400 -389.57024 -389.57024 -0.0063347722 -0.0048384504 -0.0069448048 -0.0072210613 -389.57024 0 1739500 -389.57024 -389.57024 -1.3696543e-05 8.3946374e-06 -3.9357373e-05 -1.0126894e-05 -389.57024 0 1739600 -389.57024 -389.57024 -2.2276591e-07 -1.1750065e-07 -3.3839265e-07 -2.1240442e-07 -389.57024 0 1739700 -389.57024 -389.57024 -3.9653038e-08 2.5072497e-08 -1.1128518e-07 -3.2746435e-08 -389.57024 0 1739777 -389.57024 -389.57024 2.1790734e-09 1.8949948e-09 2.3303704e-09 2.3118551e-09 -389.57024 0 Loop time of 0.426478 on 1 procs for 574 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 = -389.570125076 -389.570242121 -389.570242121 Force two-norm initial, final = 0.138575 6.88162e-12 Force max component initial, final = 0.0986391 2.803e-12 Final line search alpha, max atom move = 1 2.803e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36802 | 0.36802 | 0.36802 | 0.0 | 86.29 Neigh | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.50 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 3.07 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.04259 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739777 -389.57458 -389.57458 -12.259874 -3.1277639 -10.270071 -23.381788 -389.57458 0 1739800 -389.57459 -389.57459 0.84394992 1.2471331 1.3280324 -0.043315728 -389.57459 0 1739900 -389.5746 -389.5746 0.28157861 0.27198931 0.33908934 0.23365718 -389.5746 0 1740000 -389.5746 -389.5746 0.032061507 0.070507916 0.0081538473 0.017522758 -389.5746 0 1740100 -389.5746 -389.5746 0.0015864874 0.010092311 -0.014022875 0.0086900266 -389.5746 0 1740200 -389.5746 -389.5746 1.5230024e-05 5.9882882e-05 -3.4442016e-05 2.0249207e-05 -389.5746 0 1740300 -389.5746 -389.5746 1.6180004e-08 7.0811555e-09 -4.5484128e-08 8.6942986e-08 -389.5746 0 1740305 -389.5746 -389.5746 6.0998097e-09 6.8324024e-09 9.1609988e-09 2.3060279e-09 -389.5746 0 Loop time of 0.398192 on 1 procs for 528 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 = -389.574584296 -389.574595019 -389.574595019 Force two-norm initial, final = 0.0327244 1.87331e-11 Force max component initial, final = 0.0281271 1.102e-11 Final line search alpha, max atom move = 1 1.102e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34321 | 0.34321 | 0.34321 | 0.0 | 86.19 Neigh | 0.0028665 | 0.0028665 | 0.0028665 | 0.0 | 0.72 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 3.07 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.12 Other | | 0.03929 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1740305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740305 -389.53463 -389.53463 -5.6162661 -76.426269 88.142876 -28.565405 -389.53463 0 1740400 -389.53477 -389.53477 0.0048303882 0.043136899 -0.035104958 0.0064592234 -389.53477 0 1740487 -389.53477 -389.53477 -0.0036513035 -0.0053686906 -0.010414772 0.004829552 -389.53477 0 Loop time of 0.147106 on 1 procs for 182 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 = -389.534629359 -389.534774493 -389.534774493 Force two-norm initial, final = 0.152067 2.92416e-05 Force max component initial, final = 0.10603 1.25265e-05 Final line search alpha, max atom move = 1 1.25265e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12412 | 0.12412 | 0.12412 | 0.0 | 84.37 Neigh | 0.0036461 | 0.0036461 | 0.0036461 | 0.0 | 2.48 Comm | 0.0046093 | 0.0046093 | 0.0046093 | 0.0 | 3.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.13 Other | | 0.01452 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1740487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740487 -389.49277 -389.49277 62.697459 31.390057 114.34306 42.359258 -389.49277 0 1740500 -389.49301 -389.49301 29.290899 40.292085 20.130043 27.450568 -389.49301 0 1740600 -389.49302 -389.49302 -1.3840469 -0.56986436 -2.2503257 -1.3319505 -389.49302 0 1740700 -389.49302 -389.49302 -0.55959144 -1.0936846 -0.24617249 -0.33891722 -389.49302 0 1740800 -389.49302 -389.49302 -0.048005483 -0.019330396 -0.11294315 -0.011742902 -389.49302 0 1740900 -389.49302 -389.49302 -0.00034350015 -0.0014164022 -0.0023374648 0.0027233665 -389.49302 0 1741000 -389.49302 -389.49302 -6.3999792e-05 -6.5197991e-05 -6.7728061e-05 -5.9073324e-05 -389.49302 0 1741100 -389.49302 -389.49302 1.2683962e-07 1.6293602e-07 1.7516124e-07 4.2421615e-08 -389.49302 0 1741176 -389.49302 -389.49302 -6.7307518e-09 -7.0771548e-09 -7.7854817e-09 -5.3296189e-09 -389.49302 0 Loop time of 0.52135 on 1 procs for 689 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 = -389.492767038 -389.493023219 -389.493023219 Force two-norm initial, final = 0.163579 1.82592e-11 Force max component initial, final = 0.137546 9.36537e-12 Final line search alpha, max atom move = 1 9.36537e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45026 | 0.45026 | 0.45026 | 0.0 | 86.36 Neigh | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 0.55 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 3.07 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.12 Other | | 0.05146 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1741176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741176 -389.45203 -389.45203 205.96158 261.23993 122.25738 234.38743 -389.45203 0 1741200 -389.45277 -389.45277 10.239385 27.111034 52.653658 -49.046537 -389.45277 0 1741300 -389.45284 -389.45284 1.8087259 2.9938591 1.1195353 1.3127832 -389.45284 0 1741400 -389.45284 -389.45284 0.31807153 0.67500498 -0.046061034 0.32527063 -389.45284 0 1741500 -389.45284 -389.45284 0.53728078 0.62115384 0.43150507 0.55918342 -389.45284 0 1741600 -389.45284 -389.45284 -0.13801792 -0.1962617 -0.12377725 -0.09401482 -389.45284 0 1741700 -389.45284 -389.45284 -0.015359549 -0.018872624 -0.022696787 -0.0045092355 -389.45284 0 1741800 -389.45284 -389.45284 0.0082934229 0.02373606 0.0042964833 -0.0031522744 -389.45284 0 1741900 -389.45284 -389.45284 0.00013189663 0.0065740222 -0.0055111721 -0.0006671602 -389.45284 0 1742000 -389.45284 -389.45284 2.1754394e-06 2.8235807e-06 1.574691e-06 2.1280467e-06 -389.45284 0 1742076 -389.45284 -389.45284 3.0911069e-07 4.3645879e-07 2.7642495e-07 2.1444833e-07 -389.45284 0 Loop time of 0.666224 on 1 procs for 900 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452025407 -389.452838356 -389.452838356 Force two-norm initial, final = 0.455856 6.73946e-10 Force max component initial, final = 0.314279 5.25084e-10 Final line search alpha, max atom move = 1 5.25084e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57054 | 0.57054 | 0.57054 | 0.0 | 85.64 Neigh | 0.0094001 | 0.0094001 | 0.0094001 | 0.0 | 1.41 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.09 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.12 Other | | 0.06471 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1742076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742076 -389.41512 -389.41512 289.38934 366.29028 97.800485 404.07726 -389.41512 0 1742100 -389.41631 -389.41631 -22.102092 -19.985708 -22.226712 -24.093855 -389.41631 0 1742200 -389.41655 -389.41655 6.1574946 6.6923636 7.5224828 4.2576374 -389.41655 0 1742300 -389.41656 -389.41656 1.0300715 2.3699353 -0.0025469867 0.72282635 -389.41656 0 1742400 -389.41657 -389.41657 0.28923179 -0.26871304 0.58374452 0.5526639 -389.41657 0 1742500 -389.41657 -389.41657 0.068197235 0.066541819 0.079395647 0.058654237 -389.41657 0 1742600 -389.41657 -389.41657 0.01060809 0.013851789 0.010845914 0.0071265657 -389.41657 0 1742620 -389.41657 -389.41657 0.003351131 -2.8607044e-05 0.0040992628 0.0059827373 -389.41657 0 Loop time of 0.422603 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 = -389.415119767 -389.416567622 -389.416567622 Force two-norm initial, final = 0.673679 8.81656e-06 Force max component initial, final = 0.486243 7.19976e-06 Final line search alpha, max atom move = 1 7.19976e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34357 | 0.34357 | 0.34357 | 0.0 | 81.30 Neigh | 0.025168 | 0.025168 | 0.025168 | 0.0 | 5.96 Comm | 0.013695 | 0.013695 | 0.013695 | 0.0 | 3.24 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.13 Other | | 0.03952 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 1742620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742620 -389.38475 -389.38475 285.58412 303.24988 63.935595 489.56689 -389.38475 0 1742700 -389.38642 -389.38642 2.7027905 31.183626 -14.943292 -8.1319624 -389.38642 0 1742800 -389.38645 -389.38645 0.98587295 1.8549518 0.83527017 0.26739685 -389.38645 0 1742900 -389.38645 -389.38645 0.093025633 0.33767048 -0.59917795 0.54058436 -389.38645 0 1743000 -389.38645 -389.38645 -0.083395715 -0.95586858 0.10709776 0.59858367 -389.38645 0 1743100 -389.38645 -389.38645 0.021249728 0.019545924 -0.013283858 0.057487118 -389.38645 0 1743200 -389.38645 -389.38645 -0.0012065552 -0.0014276496 -0.0019921934 -0.00019982253 -389.38645 0 1743300 -389.38645 -389.38645 -7.2909935e-05 2.3530348e-05 -7.6484833e-05 -0.00016577532 -389.38645 0 1743400 -389.38645 -389.38645 2.5986251e-07 8.3954069e-08 -1.7673655e-07 8.7237e-07 -389.38645 0 1743500 -389.38645 -389.38645 6.8333158e-09 2.7172127e-09 8.3842879e-09 9.3984468e-09 -389.38645 0 1743541 -389.38645 -389.38645 -1.0709052e-08 -2.3582452e-08 -5.6499579e-09 -2.8947458e-09 -389.38645 0 Loop time of 0.723151 on 1 procs for 921 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38474858 -389.386448096 -389.386448096 Force two-norm initial, final = 0.702684 3.65299e-11 Force max component initial, final = 0.589338 2.83933e-11 Final line search alpha, max atom move = 1 2.83933e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6025 | 0.6025 | 0.6025 | 0.0 | 83.32 Neigh | 0.027421 | 0.027421 | 0.027421 | 0.0 | 3.79 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 3.16 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.12 Other | | 0.06932 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 1743541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743541 -389.3627 -389.3627 229.09718 169.73829 30.442238 487.11102 -389.3627 0 1743600 -389.3641 -389.3641 -0.94672676 -5.2636577 -5.1684712 7.5919487 -389.3641 0 1743700 -389.36415 -389.36415 -1.339073 -1.6045436 -1.2410477 -1.1716277 -389.36415 0 1743800 -389.36416 -389.36416 0.013517318 0.067418456 0.03257301 -0.059439512 -389.36416 0 1743900 -389.36416 -389.36416 1.1403855 1.4276509 0.59233752 1.4011681 -389.36416 0 1744000 -389.36416 -389.36416 0.00082877015 0.014342272 -0.026786974 0.014931012 -389.36416 0 1744100 -389.36416 -389.36416 -7.798491e-06 -1.6351435e-05 -4.4313992e-05 3.7269954e-05 -389.36416 0 1744200 -389.36416 -389.36416 -6.7851293e-07 -7.2880439e-06 -2.0555312e-05 2.5807817e-05 -389.36416 0 1744233 -389.36416 -389.36416 -2.8824568e-06 -3.4182226e-06 -2.7228819e-06 -2.5062658e-06 -389.36416 0 Loop time of 0.563056 on 1 procs for 692 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362696417 -389.364155117 -389.364155117 Force two-norm initial, final = 0.625724 6.19616e-09 Force max component initial, final = 0.586608 4.11756e-09 Final line search alpha, max atom move = 1 4.11756e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46135 | 0.46135 | 0.46135 | 0.0 | 81.94 Neigh | 0.028557 | 0.028557 | 0.028557 | 0.0 | 5.07 Comm | 0.018999 | 0.018999 | 0.018999 | 0.0 | 3.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.11 Other | | 0.05337 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1744233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744233 -389.34779 -389.34779 135.25509 -3.7179452 -4.7538101 414.23702 -389.34779 0 1744300 -389.34872 -389.34872 -4.8567526 -17.946556 -13.507813 16.884111 -389.34872 0 1744400 -389.34873 -389.34873 -0.93707407 0.58673455 -2.2323507 -1.1656061 -389.34873 0 1744500 -389.34873 -389.34873 -0.022361629 -0.65079114 -0.23676154 0.82046779 -389.34873 0 1744600 -389.34873 -389.34873 0.0092603644 0.029634039 -0.062992449 0.061139504 -389.34873 0 1744700 -389.34873 -389.34873 -0.0022489966 -0.0021550569 -0.0026837181 -0.0019082147 -389.34873 0 1744748 -389.34873 -389.34873 -0.00037677294 -0.00031231215 -0.00044714126 -0.00037086542 -389.34873 0 Loop time of 0.452334 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347785958 -389.34873169 -389.34873169 Force two-norm initial, final = 0.501221 8.56347e-07 Force max component initial, final = 0.499007 5.38853e-07 Final line search alpha, max atom move = 1 5.38853e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36744 | 0.36744 | 0.36744 | 0.0 | 81.23 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 5.58 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 3.41 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.0436 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1744748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744748 -389.33777 -389.33777 38.626018 -175.9244 -43.029785 334.83224 -389.33777 0 1744800 -389.33839 -389.33839 -5.5167015 3.1395623 -19.33899 -0.35067631 -389.33839 0 1744900 -389.33843 -389.33843 0.06133189 0.16709302 0.22822165 -0.211319 -389.33843 0 1745000 -389.33843 -389.33843 -0.073386949 -0.61920695 0.052047853 0.34699826 -389.33843 0 1745100 -389.33843 -389.33843 0.13606968 0.20240876 0.026112923 0.17968734 -389.33843 0 1745200 -389.33843 -389.33843 -0.0063183058 -0.0038170595 -0.0096291422 -0.0055087156 -389.33843 0 1745300 -389.33843 -389.33843 -0.00094761136 -0.00089616361 -0.0011890194 -0.00075765111 -389.33843 0 1745400 -389.33843 -389.33843 -1.767684e-07 1.2311932e-07 -6.5338566e-07 -3.8868838e-11 -389.33843 0 1745500 -389.33843 -389.33843 7.2886729e-08 2.2198134e-07 -5.1950466e-07 5.161835e-07 -389.33843 0 1745579 -389.33843 -389.33843 9.6704721e-08 1.1719632e-07 7.9086844e-08 9.3831e-08 -389.33843 0 Loop time of 0.648317 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337770326 -389.338434789 -389.338434789 Force two-norm initial, final = 0.460563 2.09059e-10 Force max component initial, final = 0.403432 1.41265e-10 Final line search alpha, max atom move = 1 1.41265e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53997 | 0.53997 | 0.53997 | 0.0 | 83.29 Neigh | 0.024562 | 0.024562 | 0.024562 | 0.0 | 3.79 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 3.31 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.06139 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1745579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745579 -389.3321 -389.3321 -25.30724 -242.656 -74.467179 241.20145 -389.3321 0 1745600 -389.33246 -389.33246 3.4657132 4.231925 -0.16577265 6.3309872 -389.33246 0 1745700 -389.33253 -389.33253 -0.10422145 2.337315 -1.0601482 -1.5898311 -389.33253 0 1745800 -389.33253 -389.33253 -0.70149262 -1.0653589 -0.73203127 -0.30708771 -389.33253 0 1745900 -389.33253 -389.33253 0.0032882775 0.13768334 0.19252468 -0.32034318 -389.33253 0 1746000 -389.33253 -389.33253 -0.053650988 -0.061293057 -0.050719135 -0.048940773 -389.33253 0 1746100 -389.33253 -389.33253 -0.00018167335 -0.00026300767 -5.2494395e-05 -0.00022951799 -389.33253 0 1746200 -389.33253 -389.33253 -7.4752404e-06 -7.7705265e-06 -9.8808662e-06 -4.7743284e-06 -389.33253 0 1746243 -389.33253 -389.33253 1.5200648e-06 1.4653384e-06 1.48277e-06 1.612086e-06 -389.33253 0 Loop time of 0.558984 on 1 procs for 664 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 = -389.332098649 -389.332528142 -389.332528142 Force two-norm initial, final = 0.424039 3.86702e-09 Force max component initial, final = 0.292393 1.94162e-09 Final line search alpha, max atom move = 1 1.94162e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45135 | 0.45135 | 0.45135 | 0.0 | 80.74 Neigh | 0.035265 | 0.035265 | 0.035265 | 0.0 | 6.31 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 3.42 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.05246 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1746243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746243 -389.33256 -389.33256 -58.609614 -201.14365 -76.724083 102.03889 -389.33256 0 1746300 -389.33282 -389.33282 1.0619357 -1.4248132 2.0670276 2.5435929 -389.33282 0 1746400 -389.33282 -389.33282 -0.9170115 -1.0810074 -0.81225967 -0.8577674 -389.33282 0 1746500 -389.33282 -389.33282 -0.0027197964 0.2345731 0.14350933 -0.38624181 -389.33282 0 1746600 -389.33282 -389.33282 -0.23341573 -0.40878229 0.26357219 -0.5550371 -389.33282 0 1746700 -389.33282 -389.33282 0.0092572635 0.0083750713 0.0095752337 0.0098214857 -389.33282 0 1746776 -389.33282 -389.33282 5.8671239e-05 6.1690768e-05 5.9776104e-05 5.4546846e-05 -389.33282 0 Loop time of 0.436523 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332562468 -389.332823899 -389.332823899 Force two-norm initial, final = 0.292226 1.44484e-07 Force max component initial, final = 0.242372 7.43504e-08 Final line search alpha, max atom move = 1 7.43504e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37206 | 0.37206 | 0.37206 | 0.0 | 85.23 Neigh | 0.0057478 | 0.0057478 | 0.0057478 | 0.0 | 1.32 Comm | 0.014171 | 0.014171 | 0.014171 | 0.0 | 3.25 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.12 Other | | 0.04391 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746776 -389.34027 -389.34027 -70.586781 -128.16635 -72.460536 -11.133457 -389.34027 0 1746800 -389.34058 -389.34058 3.3925984 -8.0088398 10.841563 7.3450716 -389.34058 0 1746900 -389.34059 -389.34059 1.8496047 3.0762937 3.1328101 -0.66028985 -389.34059 0 1747000 -389.34059 -389.34059 0.96991059 1.1080575 0.52785616 1.2738181 -389.34059 0 1747100 -389.34059 -389.34059 0.91323119 1.7984103 1.0215323 -0.080249028 -389.34059 0 1747200 -389.34059 -389.34059 0.0042354957 0.0065719725 0.0021628481 0.0039716666 -389.34059 0 1747300 -389.34059 -389.34059 0.0029653714 0.0027192602 -0.0001862783 0.0063631323 -389.34059 0 1747400 -389.34059 -389.34059 0.0005066997 0.00048085179 0.00054738238 0.00049186494 -389.34059 0 1747500 -389.34059 -389.34059 5.0980724e-06 -4.6435235e-06 1.6476583e-05 3.4611575e-06 -389.34059 0 1747600 -389.34059 -389.34059 -3.8803153e-09 1.3302424e-09 -1.0460447e-08 -2.5107414e-09 -389.34059 0 1747700 -389.34059 -389.34059 -3.4844745e-09 9.6951022e-10 -1.8144122e-08 6.7211884e-09 -389.34059 0 1747758 -389.34059 -389.34059 3.6695806e-09 6.0782914e-09 6.3463382e-10 4.2958167e-09 -389.34059 0 Loop time of 0.720822 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340273337 -389.340592983 -389.340592983 Force two-norm initial, final = 0.1883 9.67481e-12 Force max component initial, final = 0.154424 7.3237e-12 Final line search alpha, max atom move = 1 7.3237e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62275 | 0.62275 | 0.62275 | 0.0 | 86.39 Neigh | 0.002876 | 0.002876 | 0.002876 | 0.0 | 0.40 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 3.21 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.12 Other | | 0.07099 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747758 -389.3534 -389.3534 -89.736316 -117.55547 -69.547974 -82.105504 -389.3534 0 1747800 -389.35379 -389.35379 -1.7970743 -8.3160839 6.5702202 -3.6453593 -389.35379 0 1747900 -389.3538 -389.3538 -0.065257182 -0.050846985 -0.060739532 -0.08418503 -389.3538 0 1748000 -389.3538 -389.3538 -0.0387487 -0.065976678 0.042730041 -0.092999462 -389.3538 0 1748055 -389.3538 -389.3538 0.017616131 0.0049692922 0.030271251 0.01760785 -389.3538 0 Loop time of 0.257384 on 1 procs for 297 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 = -389.35339708 -389.353799117 -389.353799117 Force two-norm initial, final = 0.201377 4.3316e-05 Force max component initial, final = 0.14162 3.64602e-05 Final line search alpha, max atom move = 1 3.64602e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21107 | 0.21107 | 0.21107 | 0.0 | 82.01 Neigh | 0.012065 | 0.012065 | 0.012065 | 0.0 | 4.69 Comm | 0.0086565 | 0.0086565 | 0.0086565 | 0.0 | 3.36 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.12 Other | | 0.02523 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 25 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 : 1748055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748055 -389.36615 -389.36615 -83.801977 -95.46272 -58.845902 -97.09731 -389.36615 0 1748100 -389.36642 -389.36642 -3.7773457 -0.97733373 7.0696167 -17.42432 -389.36642 0 1748200 -389.36645 -389.36645 1.8598553 -1.3278751 0.077215232 6.8302258 -389.36645 0 1748300 -389.36645 -389.36645 -1.7388769 -3.1539442 -2.4857656 0.42307904 -389.36645 0 1748400 -389.36645 -389.36645 -0.55952283 -0.2316515 -0.22889589 -1.2180211 -389.36645 0 1748500 -389.36645 -389.36645 -0.018751241 -0.021191133 -0.021963303 -0.013099286 -389.36645 0 1748600 -389.36645 -389.36645 0.004413679 0.0043523664 0.0042969761 0.0045916944 -389.36645 0 1748700 -389.36645 -389.36645 1.4815859e-05 0.00024834471 0.00025451215 -0.00045840928 -389.36645 0 1748800 -389.36645 -389.36645 9.477181e-06 5.3722907e-06 1.7302849e-05 5.756403e-06 -389.36645 0 1748900 -389.36645 -389.36645 -7.7262335e-09 -4.0901909e-09 -1.0717214e-08 -8.3712952e-09 -389.36645 0 1749000 -389.36645 -389.36645 1.6890159e-09 2.5156882e-09 1.0226467e-09 1.5287128e-09 -389.36645 0 1749037 -389.36645 -389.36645 -9.4591395e-09 1.8999848e-09 -2.5037975e-08 -5.2394283e-09 -389.36645 0 Loop time of 0.818363 on 1 procs for 982 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366149882 -389.366454083 -389.366454083 Force two-norm initial, final = 0.185289 3.12209e-11 Force max component initial, final = 0.116953 3.01521e-11 Final line search alpha, max atom move = 1 3.01521e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6366 | 0.6366 | 0.6366 | 0.0 | 77.79 Neigh | 0.078449 | 0.078449 | 0.078449 | 0.0 | 9.59 Comm | 0.02909 | 0.02909 | 0.02909 | 0.0 | 3.55 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.11 Other | | 0.0731 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 184 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 : 1749037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749037 -389.37115 -389.37115 -30.689448 -12.606487 -41.239035 -38.222822 -389.37115 0 1749100 -389.37119 -389.37119 1.1663796 1.6823791 -2.0099044 3.8266643 -389.37119 0 1749200 -389.37119 -389.37119 0.35444366 1.2905751 0.29875774 -0.52600187 -389.37119 0 1749300 -389.37119 -389.37119 0.15706919 0.52723234 -0.1728768 0.11685204 -389.37119 0 1749400 -389.37119 -389.37119 0.00054068401 0.016668916 -0.056792627 0.041745763 -389.37119 0 1749500 -389.37119 -389.37119 2.1209192e-06 2.058472e-05 4.4349828e-05 -5.857179e-05 -389.37119 0 1749600 -389.37119 -389.37119 1.2152983e-08 6.2942518e-07 5.0298975e-07 -1.095956e-06 -389.37119 0 1749700 -389.37119 -389.37119 8.8142735e-10 -3.7021581e-09 1.5031542e-09 4.8432859e-09 -389.37119 0 1749713 -389.37119 -389.37119 -2.6080752e-08 -2.7382221e-08 -2.7841566e-08 -2.3018467e-08 -389.37119 0 Loop time of 0.489552 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 = -389.371148804 -389.371189524 -389.371189524 Force two-norm initial, final = 0.0715547 5.65113e-11 Force max component initial, final = 0.0496637 3.35281e-11 Final line search alpha, max atom move = 1 3.35281e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42118 | 0.42118 | 0.42118 | 0.0 | 86.03 Neigh | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.70 Comm | 0.015651 | 0.015651 | 0.015651 | 0.0 | 3.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.13 Other | | 0.04852 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 1749713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749713 -389.36372 -389.36372 40.249445 84.792993 -17.341921 53.297264 -389.36372 0 1749800 -389.3638 -389.3638 -1.0780362 5.184093 -4.9888288 -3.4293729 -389.3638 0 1749900 -389.3638 -389.3638 -0.023775522 -0.36397389 0.60258812 -0.3099408 -389.3638 0 1750000 -389.3638 -389.3638 -0.02205278 -0.041042239 -0.016443284 -0.0086728185 -389.3638 0 1750100 -389.3638 -389.3638 -5.1182306e-05 0.0010466106 0.0024406698 -0.0036408273 -389.3638 0 1750147 -389.3638 -389.3638 -3.8173632e-05 -5.126495e-05 -5.25367e-05 -1.0719247e-05 -389.3638 0 Loop time of 0.33344 on 1 procs for 434 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 = -389.363719448 -389.363801397 -389.363801397 Force two-norm initial, final = 0.124769 1.06042e-07 Force max component initial, final = 0.102109 6.32758e-08 Final line search alpha, max atom move = 1 6.32758e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2821 | 0.2821 | 0.2821 | 0.0 | 84.60 Neigh | 0.0084519 | 0.0084519 | 0.0084519 | 0.0 | 2.53 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 3.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.13 Other | | 0.03202 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 1750147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750147 -389.34165 -389.34165 104.96093 160.57111 11.880115 142.43158 -389.34165 0 1750200 -389.34223 -389.34223 -3.7021651 -4.4577633 -3.0553016 -3.5934305 -389.34223 0 1750300 -389.34225 -389.34225 -0.22262122 -0.8586122 0.1945178 -0.0037692633 -389.34225 0 1750400 -389.34225 -389.34225 -0.0073181683 -0.0054025942 -0.0040579383 -0.012493972 -389.34225 0 1750419 -389.34225 -389.34225 0.024911744 0.025551573 0.020218171 0.028965489 -389.34225 0 Loop time of 0.222477 on 1 procs for 272 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 = -389.341652424 -389.342246784 -389.342246784 Force two-norm initial, final = 0.267599 8.95233e-05 Force max component initial, final = 0.193378 3.48833e-05 Final line search alpha, max atom move = 1 3.48833e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17888 | 0.17888 | 0.17888 | 0.0 | 80.41 Neigh | 0.015348 | 0.015348 | 0.015348 | 0.0 | 6.90 Comm | 0.0072975 | 0.0072975 | 0.0072975 | 0.0 | 3.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.11 Other | | 0.02064 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 1750419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750419 -389.30499 -389.30499 155.46401 205.79141 41.176958 219.42365 -389.30499 0 1750500 -389.30646 -389.30646 11.295273 9.7444949 11.711506 12.429817 -389.30646 0 1750600 -389.30648 -389.30648 0.13743839 0.10408883 0.14590262 0.16232372 -389.30648 0 1750700 -389.30648 -389.30648 0.14912849 0.079084351 0.27882951 0.089471618 -389.30648 0 1750800 -389.30648 -389.30648 -0.00046156524 0.0026824003 -0.0041827616 0.00011566562 -389.30648 0 1750900 -389.30648 -389.30648 -0.00040528238 -0.00044616456 -0.00038165779 -0.0003880248 -389.30648 0 1750961 -389.30648 -389.30648 5.1672395e-08 1.1240064e-06 8.341337e-07 -1.8031229e-06 -389.30648 0 Loop time of 0.449422 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304987652 -389.306476975 -389.306476975 Force two-norm initial, final = 0.383428 3.33532e-09 Force max component initial, final = 0.264312 2.172e-09 Final line search alpha, max atom move = 1 2.172e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37373 | 0.37373 | 0.37373 | 0.0 | 83.16 Neigh | 0.017059 | 0.017059 | 0.017059 | 0.0 | 3.80 Comm | 0.014312 | 0.014312 | 0.014312 | 0.0 | 3.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.12 Other | | 0.04366 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1750961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750961 -389.25387 -389.25387 165.14964 187.51288 43.432224 264.5038 -389.25387 0 1751000 -389.25631 -389.25631 4.858329 5.2833114 0.030295421 9.2613801 -389.25631 0 1751100 -389.25641 -389.25641 -0.12078858 -0.47907515 0.18565104 -0.068941622 -389.25641 0 1751200 -389.25642 -389.25642 -0.021992796 0.076495075 -0.09425264 -0.048220823 -389.25642 0 1751300 -389.25642 -389.25642 0.177039 0.21519007 0.13073466 0.18519228 -389.25642 0 1751400 -389.25642 -389.25642 4.5241173e-06 0.00019285561 0.00057734645 -0.00075662971 -389.25642 0 1751500 -389.25642 -389.25642 -3.110965e-08 -1.0796332e-07 -3.1526204e-07 3.2989642e-07 -389.25642 0 1751590 -389.25642 -389.25642 6.4278529e-10 2.5539576e-09 -1.4051132e-08 1.342553e-08 -389.25642 0 Loop time of 0.492406 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253871123 -389.256415337 -389.256415337 Force two-norm initial, final = 0.427405 2.65149e-11 Force max component initial, final = 0.318712 1.6936e-11 Final line search alpha, max atom move = 1 1.6936e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40177 | 0.40177 | 0.40177 | 0.0 | 81.59 Neigh | 0.028996 | 0.028996 | 0.028996 | 0.0 | 5.89 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 3.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.04494 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1751590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751590 -389.1878 -389.1878 130.32527 95.824249 48.96805 246.18351 -389.1878 0 1751600 -389.19086 -389.19086 8.902179 6.7387913 -0.61794417 20.58569 -389.19086 0 1751700 -389.19117 -389.19117 2.0438681 4.6716421 2.1060483 -0.64608595 -389.19117 0 1751800 -389.19117 -389.19117 -0.08022701 -1.4633599 0.43775115 0.78492777 -389.19117 0 1751900 -389.19117 -389.19117 -1.3563207 -1.7606995 -1.2584026 -1.0498599 -389.19117 0 1752000 -389.19117 -389.19117 0.0013008382 0.0027512396 0.0014403499 -0.00028907495 -389.19117 0 1752100 -389.19117 -389.19117 0.00015273452 -5.2319299e-05 9.3779621e-05 0.00041674323 -389.19117 0 1752174 -389.19117 -389.19117 1.1824402e-05 1.0875735e-05 1.310227e-05 1.1495202e-05 -389.19117 0 Loop time of 0.486319 on 1 procs for 584 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 = -389.187802484 -389.191171691 -389.191171691 Force two-norm initial, final = 0.382427 2.71444e-08 Force max component initial, final = 0.296727 1.57944e-08 Final line search alpha, max atom move = 1 1.57944e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39668 | 0.39668 | 0.39668 | 0.0 | 81.57 Neigh | 0.026439 | 0.026439 | 0.026439 | 0.0 | 5.44 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 3.26 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.12 Other | | 0.04667 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752174 -389.10843 -389.10843 109.95778 -1.3223001 80.01931 251.17633 -389.10843 0 1752200 -389.1126 -389.1126 -42.278405 -84.232957 13.484181 -56.086439 -389.1126 0 1752300 -389.11269 -389.11269 0.084532898 -0.093941336 0.12605616 0.22148387 -389.11269 0 1752400 -389.11269 -389.11269 -0.024481365 -0.044075938 -0.034474741 0.0051065849 -389.11269 0 1752500 -389.11269 -389.11269 0.00015102866 0.00014432676 0.00021006938 9.868985e-05 -389.11269 0 1752600 -389.11269 -389.11269 -1.4838511e-07 -2.2634152e-07 -4.927632e-08 -1.695375e-07 -389.11269 0 1752700 -389.11269 -389.11269 3.0286895e-09 -1.4933008e-09 2.0635163e-09 8.5158529e-09 -389.11269 0 1752785 -389.11269 -389.11269 1.5688209e-09 3.946956e-10 1.0121999e-09 3.2995672e-09 -389.11269 0 Loop time of 0.501625 on 1 procs for 611 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 = -389.108428669 -389.112693287 -389.112693287 Force two-norm initial, final = 0.395068 4.8627e-12 Force max component initial, final = 0.30282 3.97791e-12 Final line search alpha, max atom move = 1 3.97791e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40686 | 0.40686 | 0.40686 | 0.0 | 81.11 Neigh | 0.030861 | 0.030861 | 0.030861 | 0.0 | 6.15 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.26 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.11 Other | | 0.04688 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1752785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752785 -389.0195 -389.0195 125.37388 -38.088745 114.67367 299.5367 -389.0195 0 1752800 -389.02385 -389.02385 36.457715 18.283569 33.761764 57.327813 -389.02385 0 1752900 -389.02411 -389.02411 4.2598756 4.133531 4.7533101 3.8927855 -389.02411 0 1753000 -389.02411 -389.02411 -0.24192351 0.41425157 -0.81093568 -0.32908644 -389.02411 0 1753100 -389.02411 -389.02411 0.070812183 0.30856328 0.05159763 -0.14772436 -389.02411 0 1753200 -389.02411 -389.02411 -0.011313809 0.050008042 -0.026865571 -0.057083899 -389.02411 0 1753300 -389.02411 -389.02411 -4.8825589e-05 1.9936039e-05 -0.00056634848 0.00039993567 -389.02411 0 1753400 -389.02411 -389.02411 -3.3954885e-05 -1.1858258e-05 -5.4050508e-05 -3.5955889e-05 -389.02411 0 1753500 -389.02411 -389.02411 3.6253088e-09 -6.0678814e-08 -1.9874746e-07 2.703022e-07 -389.02411 0 1753555 -389.02411 -389.02411 8.2372223e-09 8.4957319e-09 1.0358069e-08 5.8578662e-09 -389.02411 0 Loop time of 0.594222 on 1 procs for 770 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 = -389.0195042 -389.024107315 -389.024107315 Force two-norm initial, final = 0.458678 1.90295e-11 Force max component initial, final = 0.361206 1.24907e-11 Final line search alpha, max atom move = 1 1.24907e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49717 | 0.49717 | 0.49717 | 0.0 | 83.67 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 3.50 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 3.18 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.05651 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1753555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753555 -388.92602 -388.92602 202.97698 25.463439 145.95689 437.51062 -388.92602 0 1753600 -388.93149 -388.93149 14.222196 26.020693 10.270319 6.3755768 -388.93149 0 1753700 -388.93165 -388.93165 0.085311748 0.066278679 -0.31597225 0.50562882 -388.93165 0 1753800 -388.93165 -388.93165 0.40517545 0.26238167 0.38660078 0.56654391 -388.93165 0 1753900 -388.93165 -388.93165 -0.00048825314 0.062692723 0.032809171 -0.096966654 -388.93165 0 1754000 -388.93165 -388.93165 -0.004117264 0.043376346 -0.032814724 -0.022913414 -388.93165 0 1754100 -388.93165 -388.93165 1.5051161e-05 2.3158007e-07 1.9700867e-05 2.5221034e-05 -388.93165 0 1754104 -388.93165 -388.93165 4.142955e-05 0.0007026736 -3.3905742e-05 -0.00054447921 -388.93165 0 Loop time of 0.431026 on 1 procs for 549 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 = -388.926017335 -388.931652791 -388.931652791 Force two-norm initial, final = 0.61118 1.07629e-06 Force max component initial, final = 0.52773 8.48144e-07 Final line search alpha, max atom move = 1 8.48144e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34919 | 0.34919 | 0.34919 | 0.0 | 81.01 Neigh | 0.026604 | 0.026604 | 0.026604 | 0.0 | 6.17 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 3.33 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.04027 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754104 -388.83689 -388.83689 258.38925 88.855946 160.41658 525.89523 -388.83689 0 1754200 -388.84293 -388.84293 -10.59785 -32.665967 -22.94178 23.814196 -388.84293 0 1754300 -388.84308 -388.84308 1.2225079 2.6561605 3.2498406 -2.2384774 -388.84308 0 1754400 -388.84308 -388.84308 -0.068780767 0.28002782 1.0029401 -1.4893102 -388.84308 0 1754500 -388.84308 -388.84308 -0.10472091 -0.26640609 0.027884427 -0.07564105 -388.84308 0 1754600 -388.84308 -388.84308 -0.019951509 0.025695293 -0.057166373 -0.028383448 -388.84308 0 1754700 -388.84308 -388.84308 -0.00048666359 -0.00037322159 -0.00065535148 -0.0004314177 -388.84308 0 1754800 -388.84308 -388.84308 -0.00015365097 -0.00026438797 -7.5580368e-05 -0.00012098455 -388.84308 0 1754854 -388.84308 -388.84308 -1.3831241e-07 -7.4844446e-06 4.2870304e-06 2.782477e-06 -388.84308 0 Loop time of 0.631359 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836885982 -388.843083218 -388.843083218 Force two-norm initial, final = 0.716168 1.39868e-08 Force max component initial, final = 0.634618 9.03791e-09 Final line search alpha, max atom move = 1 9.03791e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49782 | 0.49782 | 0.49782 | 0.0 | 78.85 Neigh | 0.054366 | 0.054366 | 0.054366 | 0.0 | 8.61 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 3.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.12 Other | | 0.05713 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 1754854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754854 -388.75694 -388.75694 236.02023 79.097273 137.99942 490.964 -388.75694 0 1754900 -388.7621 -388.7621 -0.48555559 29.781115 -22.940412 -8.2973702 -388.7621 0 1755000 -388.76243 -388.76243 5.0866232 9.8106455 6.7226216 -1.2733974 -388.76243 0 1755100 -388.76244 -388.76244 0.61147473 -0.064551889 1.4696689 0.42930717 -388.76244 0 1755200 -388.76244 -388.76244 0.54415997 0.62115173 0.43336076 0.57796742 -388.76244 0 1755300 -388.76244 -388.76244 -0.00099130898 -0.00014583406 -0.001164788 -0.0016633049 -388.76244 0 1755372 -388.76244 -388.76244 -0.00053956915 0.00020379439 -0.0012617901 -0.00056071174 -388.76244 0 Loop time of 0.410843 on 1 procs for 518 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 = -388.75694009 -388.762439206 -388.762439206 Force two-norm initial, final = 0.6628 1.69261e-06 Force max component initial, final = 0.592789 1.52419e-06 Final line search alpha, max atom move = 1 1.52419e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3169 | 0.3169 | 0.3169 | 0.0 | 77.13 Neigh | 0.04418 | 0.04418 | 0.04418 | 0.0 | 10.75 Comm | 0.014023 | 0.014023 | 0.014023 | 0.0 | 3.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.03514 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 1755372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755372 -388.68693 -388.68693 215.24805 72.007599 107.45762 466.27894 -388.68693 0 1755400 -388.69229 -388.69229 -75.401352 110.3733 -126.03762 -210.53974 -388.69229 0 1755500 -388.69273 -388.69273 -1.6250165 -3.1020815 -3.0602741 1.2873061 -388.69273 0 1755600 -388.69276 -388.69276 -1.7431697 -2.2264142 -1.9391632 -1.0639316 -388.69276 0 1755700 -388.69276 -388.69276 0.072016544 0.64160295 0.36481269 -0.79036601 -388.69276 0 1755800 -388.69276 -388.69276 0.012866833 0.012521686 0.0071370026 0.018941811 -388.69276 0 1755900 -388.69276 -388.69276 8.7289246e-05 0.00067183949 -0.0017652057 0.0013552339 -388.69276 0 1756000 -388.69276 -388.69276 9.1054583e-06 7.9236317e-06 -6.4704825e-06 2.5863226e-05 -388.69276 0 1756100 -388.69276 -388.69276 -1.880366e-07 -3.0129044e-07 3.9092992e-07 -6.5374928e-07 -388.69276 0 1756125 -388.69276 -388.69276 1.4866155e-08 1.6828378e-08 1.3754518e-08 1.4015569e-08 -388.69276 0 Loop time of 0.593637 on 1 procs for 753 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 = -388.686931553 -388.692755901 -388.692755901 Force two-norm initial, final = 0.623028 3.70278e-11 Force max component initial, final = 0.563279 2.03417e-11 Final line search alpha, max atom move = 1 2.03417e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48266 | 0.48266 | 0.48266 | 0.0 | 81.31 Neigh | 0.035996 | 0.035996 | 0.035996 | 0.0 | 6.06 Comm | 0.019497 | 0.019497 | 0.019497 | 0.0 | 3.28 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.12 Other | | 0.05464 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15425 ave 15425 max 15425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15425 Ave neighs/atom = 132.974 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 : 1756125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756125 -388.6337 -388.6337 273.49782 192.08534 116.12837 512.27974 -388.6337 0 1756200 -388.64241 -388.64241 -34.408104 -34.771296 -30.971519 -37.481497 -388.64241 0 1756300 -388.64249 -388.64249 3.1590722 2.1442775 3.1537638 4.1791753 -388.64249 0 1756400 -388.64249 -388.64249 -5.1033026 -5.7979651 -2.9291507 -6.582792 -388.64249 0 1756500 -388.64249 -388.64249 1.0160211 1.6645278 0.73655318 0.6469823 -388.64249 0 1756600 -388.64249 -388.64249 0.41756697 0.0206252 0.55172181 0.6803539 -388.64249 0 1756700 -388.64249 -388.64249 0.41837239 0.78239444 0.6856392 -0.21291648 -388.64249 0 1756800 -388.64249 -388.64249 -0.12636628 -0.1296165 -0.13315434 -0.11632801 -388.64249 0 1756900 -388.64249 -388.64249 -8.2468493e-05 0.00095139201 -0.0035073923 0.0023085948 -388.64249 0 1757000 -388.64249 -388.64249 7.1978684e-07 3.3576342e-06 3.080824e-06 -4.2790976e-06 -388.64249 0 1757100 -388.64249 -388.64249 2.9937268e-07 4.0455039e-07 2.2074004e-07 2.7282761e-07 -388.64249 0 1757200 -388.64249 -388.64249 -5.7887457e-09 -2.4632295e-09 -5.3185485e-09 -9.5844592e-09 -388.64249 0 1757209 -388.64249 -388.64249 1.789109e-08 2.1381725e-08 1.9644727e-08 1.2646818e-08 -388.64249 0 Loop time of 0.889702 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633704261 -388.642494487 -388.642494487 Force two-norm initial, final = 0.710339 3.83979e-11 Force max component initial, final = 0.619218 2.58673e-11 Final line search alpha, max atom move = 1 2.58673e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7391 | 0.7391 | 0.7391 | 0.0 | 83.07 Neigh | 0.033423 | 0.033423 | 0.033423 | 0.0 | 3.76 Comm | 0.028323 | 0.028323 | 0.028323 | 0.0 | 3.18 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.12 Other | | 0.08752 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 Neighbor list builds = 75 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 : 1757209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757209 -388.60945 -388.60945 309.53116 332.04701 147.30984 449.23663 -388.60945 0 1757300 -388.61657 -388.61657 -19.6361 -25.002975 -29.022714 -4.8826105 -388.61657 0 1757400 -388.61717 -388.61717 6.0844009 13.790675 8.5220246 -4.0594973 -388.61717 0 1757500 -388.61719 -388.61719 0.029101742 0.05602366 -0.25978096 0.29106252 -388.61719 0 1757600 -388.61719 -388.61719 -0.00065589649 -0.01099759 -0.0073416271 0.016371527 -388.61719 0 1757700 -388.61719 -388.61719 0.0014827921 0.0059291161 0.0036260613 -0.0051068012 -388.61719 0 1757800 -388.61719 -388.61719 -0.00022616287 -0.00037124296 -0.0002795338 -2.7711838e-05 -388.61719 0 1757826 -388.61719 -388.61719 0.00039666852 0.00040406103 0.00074958702 3.6357519e-05 -388.61719 0 Loop time of 0.548977 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 = -388.609451487 -388.617193817 -388.617193817 Force two-norm initial, final = 0.721302 1.05167e-06 Force max component initial, final = 0.543563 9.08214e-07 Final line search alpha, max atom move = 1 9.08214e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4113 | 0.4113 | 0.4113 | 0.0 | 74.92 Neigh | 0.069912 | 0.069912 | 0.069912 | 0.0 | 12.73 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 3.49 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.12 Other | | 0.04783 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15379 ave 15379 max 15379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15379 Ave neighs/atom = 132.578 Neighbor list builds = 161 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 : 1757826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757826 -388.60489 -388.60489 283.71471 364.42222 141.41867 345.30324 -388.60489 0 1757900 -388.60891 -388.60891 14.713078 -0.17094752 6.5675699 37.742612 -388.60891 0 1758000 -388.60934 -388.60934 -8.8014313 -4.9659165 -3.7258262 -17.712551 -388.60934 0 1758100 -388.60937 -388.60937 0.46491855 0.94586443 0.24240976 0.20648147 -388.60937 0 1758200 -388.60937 -388.60937 0.086713702 0.13052649 0.099767073 0.029847543 -388.60937 0 1758300 -388.60937 -388.60937 0.42315735 0.43451211 0.56174247 0.27321746 -388.60937 0 1758400 -388.60937 -388.60937 0.044481809 0.0098246017 0.052489117 0.071131709 -388.60937 0 1758500 -388.60937 -388.60937 0.03925187 0.019173392 0.041554235 0.057027983 -388.60937 0 1758600 -388.60937 -388.60937 0.00016080558 0.00042661829 0.00033760867 -0.00028181022 -388.60937 0 1758700 -388.60937 -388.60937 -1.2604834e-07 -1.2366061e-07 -1.2370295e-07 -1.3078146e-07 -388.60937 0 1758747 -388.60937 -388.60937 -5.2440213e-08 -5.3657255e-08 -5.4286604e-08 -4.9376779e-08 -388.60937 0 Loop time of 0.828742 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604894698 -388.609373772 -388.609373772 Force two-norm initial, final = 0.643393 1.15114e-10 Force max component initial, final = 0.44146 6.58393e-11 Final line search alpha, max atom move = 1 6.58393e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62699 | 0.62699 | 0.62699 | 0.0 | 75.66 Neigh | 0.097619 | 0.097619 | 0.097619 | 0.0 | 11.78 Comm | 0.029088 | 0.029088 | 0.029088 | 0.0 | 3.51 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.11 Other | | 0.07392 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15395 ave 15395 max 15395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15395 Ave neighs/atom = 132.716 Neighbor list builds = 236 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758747 -388.6069 -388.6069 175.93706 259.31027 86.869134 181.63177 -388.6069 0 1758800 -388.60798 -388.60798 8.2143206 1.8628762 13.188733 9.5913521 -388.60798 0 1758900 -388.60807 -388.60807 -0.54660119 -2.3197201 0.21779667 0.46211992 -388.60807 0 1759000 -388.60807 -388.60807 -0.18724481 -0.18780499 -0.2183586 -0.15557085 -388.60807 0 1759100 -388.60807 -388.60807 0.0073797371 0.02784883 0.02271688 -0.028426499 -388.60807 0 1759200 -388.60807 -388.60807 0.00069273077 0.0005147977 0.00073833363 0.00082506097 -388.60807 0 1759300 -388.60807 -388.60807 2.2045053e-05 2.1715976e-05 2.3166886e-05 2.1252298e-05 -388.60807 0 1759400 -388.60807 -388.60807 4.9398295e-07 1.6443883e-06 1.1154397e-07 -2.7398343e-07 -388.60807 0 1759500 -388.60807 -388.60807 -2.6627241e-08 8.8295826e-08 -8.014117e-08 -8.8036379e-08 -388.60807 0 1759551 -388.60807 -388.60807 6.7914346e-09 -1.3127947e-09 1.6586989e-08 5.10011e-09 -388.60807 0 Loop time of 0.633179 on 1 procs for 804 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606897045 -388.608065815 -388.608065815 Force two-norm initial, final = 0.402485 2.12516e-11 Force max component initial, final = 0.314447 2.01268e-11 Final line search alpha, max atom move = 1 2.01268e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52461 | 0.52461 | 0.52461 | 0.0 | 82.85 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 4.30 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 3.21 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.06007 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15387 ave 15387 max 15387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15387 Ave neighs/atom = 132.647 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759551 -388.60749 -388.60749 83.080138 133.01655 35.081454 81.142412 -388.60749 0 1759600 -388.60767 -388.60767 11.134397 14.624974 3.2251514 15.553065 -388.60767 0 1759700 -388.6077 -388.6077 1.120096 1.8259239 4.4885442 -2.95418 -388.6077 0 1759800 -388.60772 -388.60772 1.4931667 1.0389727 -0.62017258 4.0607002 -388.60772 0 1759900 -388.60773 -388.60773 0.024951258 0.26847045 0.16585306 -0.35946973 -388.60773 0 1760000 -388.60773 -388.60773 0.00056604174 0.0065365652 -0.0081423049 0.003303865 -388.60773 0 1760010 -388.60773 -388.60773 0.0018410869 -0.00066881169 0.0056668736 0.00052519891 -388.60773 0 Loop time of 0.364218 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607489344 -388.607727491 -388.607727491 Force two-norm initial, final = 0.195368 7.31299e-06 Force max component initial, final = 0.161389 6.8778e-06 Final line search alpha, max atom move = 1 6.8778e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29309 | 0.29309 | 0.29309 | 0.0 | 80.47 Neigh | 0.023629 | 0.023629 | 0.023629 | 0.0 | 6.49 Comm | 0.012307 | 0.012307 | 0.012307 | 0.0 | 3.38 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.11 Other | | 0.03468 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760010 -388.60781 -388.60781 -31.173584 -39.735969 -23.031667 -30.753114 -388.60781 0 1760100 -388.60784 -388.60784 -0.46576285 -0.76340529 -0.67402979 0.040146526 -388.60784 0 1760200 -388.60784 -388.60784 -0.43636675 -0.49277471 -0.29803273 -0.51829281 -388.60784 0 1760300 -388.60784 -388.60784 -0.017102995 -0.60195073 -0.28486336 0.83550511 -388.60784 0 1760400 -388.60784 -388.60784 -0.0076234232 -0.013561814 -0.01446859 0.005160135 -388.60784 0 1760500 -388.60784 -388.60784 -0.00088512738 0.0093671039 -0.0051282127 -0.0068942733 -388.60784 0 1760600 -388.60784 -388.60784 4.1885658e-05 4.1620692e-05 3.8807992e-05 4.522829e-05 -388.60784 0 1760700 -388.60784 -388.60784 -4.0719435e-07 -3.718474e-07 -6.7565119e-07 -1.7408447e-07 -388.60784 0 1760800 -388.60784 -388.60784 -5.1863012e-10 -6.0407484e-10 1.1308025e-09 -2.082618e-09 -388.60784 0 1760824 -388.60784 -388.60784 5.3576615e-09 1.2335151e-08 1.3679734e-08 -9.9419009e-09 -388.60784 0 Loop time of 0.645438 on 1 procs for 814 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 = -388.607809933 -388.607842402 -388.607842402 Force two-norm initial, final = 0.0676873 3.00502e-11 Force max component initial, final = 0.0482242 1.66003e-11 Final line search alpha, max atom move = 1 1.66003e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55072 | 0.55072 | 0.55072 | 0.0 | 85.33 Neigh | 0.0067029 | 0.0067029 | 0.0067029 | 0.0 | 1.04 Comm | 0.021457 | 0.021457 | 0.021457 | 0.0 | 3.32 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.13 Other | | 0.06554 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 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 : 1760824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760824 -388.60797 -388.60797 -134.82022 -194.49227 -79.09013 -130.87825 -388.60797 0 1760900 -388.60853 -388.60853 0.72605998 10.541688 3.1253357 -11.488843 -388.60853 0 1761000 -388.60856 -388.60856 1.9780988 0.5008848 1.9413734 3.4920382 -388.60856 0 1761100 -388.60856 -388.60856 -0.39969895 -0.49671284 -0.93829312 0.23590911 -388.60856 0 1761200 -388.60856 -388.60856 0.024206317 -0.20964907 -0.31431042 0.59657845 -388.60856 0 1761300 -388.60856 -388.60856 0.00035712346 -0.0022650472 0.0044938987 -0.0011574812 -388.60856 0 1761400 -388.60856 -388.60856 0.00058619346 0.00053398101 0.00068714082 0.00053745855 -388.60856 0 1761500 -388.60856 -388.60856 7.4896066e-07 1.5382055e-08 9.3068163e-07 1.3008183e-06 -388.60856 0 1761600 -388.60856 -388.60856 6.1878463e-07 9.139679e-07 5.8984934e-07 3.5253664e-07 -388.60856 0 1761700 -388.60856 -388.60856 1.8626074e-10 7.4171971e-09 -2.5568564e-09 -4.3015585e-09 -388.60856 0 1761764 -388.60856 -388.60856 3.7539875e-09 1.0145757e-08 -5.7422684e-09 6.8584735e-09 -388.60856 0 Loop time of 0.775514 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607970534 -388.608560965 -388.608560965 Force two-norm initial, final = 0.302918 1.68369e-11 Force max component initial, final = 0.236016 1.23086e-11 Final line search alpha, max atom move = 1 1.23086e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61892 | 0.61892 | 0.61892 | 0.0 | 79.81 Neigh | 0.054323 | 0.054323 | 0.054323 | 0.0 | 7.00 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 3.53 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.11 Other | | 0.07386 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 134 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 : 1761764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761764 -388.60951 -388.60951 -213.2148 -285.07462 -135.7396 -218.83018 -388.60951 0 1761800 -388.61098 -388.61098 3.7062232 2.380756 14.214595 -5.4766812 -388.61098 0 1761900 -388.61146 -388.61146 -1.1137234 -1.113647 -1.0385462 -1.188977 -388.61146 0 1762000 -388.61147 -388.61147 1.3861523 1.6146021 0.043896692 2.4999582 -388.61147 0 1762100 -388.61147 -388.61147 1.1853469 1.1651942 1.3352695 1.0555772 -388.61147 0 1762200 -388.61147 -388.61147 -0.15113738 -0.17189035 -0.08084097 -0.20068082 -388.61147 0 1762300 -388.61147 -388.61147 -0.45950419 -0.42244469 -0.41808804 -0.53797984 -388.61147 0 1762400 -388.61147 -388.61147 -0.014590319 -0.053417329 -0.0028674264 0.0125138 -388.61147 0 1762500 -388.61147 -388.61147 -4.2271778e-05 2.506262e-05 -0.00011508772 -3.6790238e-05 -388.61147 0 1762600 -388.61147 -388.61147 -1.6826623e-06 3.1504636e-06 -3.1993636e-05 2.3795186e-05 -388.61147 0 1762700 -388.61147 -388.61147 -3.9236816e-07 -2.6866347e-07 -5.32013e-07 -3.76428e-07 -388.61147 0 1762800 -388.61147 -388.61147 2.5964891e-10 -5.255331e-09 -1.535595e-08 2.1390228e-08 -388.61147 0 1762900 -388.61147 -388.61147 -2.94552e-09 -3.1029457e-09 -5.8957877e-09 1.6217332e-10 -388.61147 0 1762961 -388.61147 -388.61147 7.1905627e-10 3.0198576e-10 7.9865579e-10 1.0565273e-09 -388.61147 0 Loop time of 0.915338 on 1 procs for 1197 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609514339 -388.611467353 -388.611467353 Force two-norm initial, final = 0.471895 2.4748e-12 Force max component initial, final = 0.3458 1.28143e-12 Final line search alpha, max atom move = 1 1.28143e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77066 | 0.77066 | 0.77066 | 0.0 | 84.19 Neigh | 0.022715 | 0.022715 | 0.022715 | 0.0 | 2.48 Comm | 0.03064 | 0.03064 | 0.03064 | 0.0 | 3.35 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.12 Other | | 0.08996 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762961 -388.619 -388.619 -267.96874 -307.83631 -191.09597 -304.97394 -388.619 0 1763000 -388.62234 -388.62234 24.581761 13.215172 -22.442945 82.973057 -388.62234 0 1763100 -388.62319 -388.62319 -31.093997 -20.759614 -10.745559 -61.776817 -388.62319 0 1763200 -388.62339 -388.62339 -19.539941 -14.275721 -12.014436 -32.329666 -388.62339 0 1763300 -388.62345 -388.62345 -5.9416142 -4.3470324 -3.6443059 -9.8335043 -388.62345 0 1763400 -388.62345 -388.62345 1.8354024 3.6636053 0.81009143 1.0325104 -388.62345 0 1763500 -388.62345 -388.62345 -0.072928349 -0.11292167 0.11797559 -0.22383898 -388.62345 0 1763600 -388.62345 -388.62345 -0.0020376236 -0.0053489045 0.012900292 -0.013664258 -388.62345 0 1763628 -388.62345 -388.62345 -0.0026375724 0.0055015038 -0.0085351513 -0.0048790696 -388.62345 0 Loop time of 0.695006 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61899567 -388.62345275 -388.62345275 Force two-norm initial, final = 0.586655 1.38707e-05 Force max component initial, final = 0.373148 1.03358e-05 Final line search alpha, max atom move = 1 1.03358e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44257 | 0.44257 | 0.44257 | 0.0 | 63.68 Neigh | 0.16971 | 0.16971 | 0.16971 | 0.0 | 24.42 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 4.11 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.05334 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 406 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763628 -388.64499 -388.64499 -274.74765 -235.80624 -207.56011 -380.87661 -388.64499 0 1763700 -388.65225 -388.65225 -23.47737 3.7874258 -2.5327576 -71.686779 -388.65225 0 1763800 -388.65317 -388.65317 16.949413 37.793272 31.794333 -18.739366 -388.65317 0 1763900 -388.65339 -388.65339 4.7143686 17.03752 12.917602 -15.812016 -388.65339 0 1764000 -388.65343 -388.65343 0.25027036 1.5146284 1.2941662 -2.0579835 -388.65343 0 1764100 -388.65344 -388.65344 1.880192 3.5302093 1.3950051 0.71536155 -388.65344 0 1764200 -388.65344 -388.65344 -0.48164858 -0.57358288 -0.43226206 -0.43910081 -388.65344 0 1764300 -388.65344 -388.65344 -0.72713009 -1.5365888 -0.69566068 0.050859202 -388.65344 0 1764400 -388.65344 -388.65344 0.06071278 0.17227309 0.17826822 -0.16840297 -388.65344 0 1764500 -388.65344 -388.65344 -0.0038872119 -0.0060920035 -0.0061353098 0.00056567768 -388.65344 0 1764600 -388.65344 -388.65344 5.5821473e-05 5.0485934e-05 5.4482047e-05 6.2496439e-05 -388.65344 0 1764700 -388.65344 -388.65344 -4.1869119e-08 2.4387987e-07 1.9792712e-07 -5.6741434e-07 -388.65344 0 1764800 -388.65344 -388.65344 3.6034698e-08 3.6080315e-08 3.1962126e-08 4.0061653e-08 -388.65344 0 1764882 -388.65344 -388.65344 -7.0288141e-09 -7.1639557e-09 -6.927537e-09 -6.9949496e-09 -388.65344 0 Loop time of 1.14116 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644985449 -388.653438658 -388.653438658 Force two-norm initial, final = 0.620613 1.62555e-11 Force max component initial, final = 0.461239 8.66451e-12 Final line search alpha, max atom move = 1 8.66451e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81911 | 0.81911 | 0.81911 | 0.0 | 71.78 Neigh | 0.18053 | 0.18053 | 0.18053 | 0.0 | 15.82 Comm | 0.043219 | 0.043219 | 0.043219 | 0.0 | 3.79 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.11 Other | | 0.09685 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 427 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764882 -388.70087 -388.70087 -299.2721 -156.5475 -188.47144 -552.79735 -388.70087 0 1764900 -388.7087 -388.7087 -552.39427 -523.22879 -526.30404 -607.64997 -388.7087 0 1765000 -388.71331 -388.71331 -4.6252756 -2.8461998 -3.4021022 -7.6275249 -388.71331 0 1765100 -388.71333 -388.71333 -1.4564994 -2.7093844 -1.4699614 -0.19015243 -388.71333 0 1765200 -388.71333 -388.71333 -0.43021028 -0.2284344 -0.72649395 -0.33570249 -388.71333 0 1765300 -388.71333 -388.71333 0.67479005 0.67772651 0.64698116 0.69966247 -388.71333 0 1765400 -388.71333 -388.71333 0.0011426959 0.0017191507 0.0016427396 6.6197554e-05 -388.71333 0 1765500 -388.71333 -388.71333 7.8675837e-05 9.7278156e-05 -6.1421437e-05 0.00020017079 -388.71333 0 1765581 -388.71333 -388.71333 -0.00013935621 -0.00035206867 -0.00053098352 0.00046498355 -388.71333 0 Loop time of 0.615444 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.700869135 -388.713333397 -388.713333397 Force two-norm initial, final = 0.761412 9.7741e-07 Force max component initial, final = 0.668566 6.41296e-07 Final line search alpha, max atom move = 1 6.41296e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47173 | 0.47173 | 0.47173 | 0.0 | 76.65 Neigh | 0.064862 | 0.064862 | 0.064862 | 0.0 | 10.54 Comm | 0.02204 | 0.02204 | 0.02204 | 0.0 | 3.58 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.05596 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 148 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 : 1765581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765581 -388.78731 -388.78731 -294.42408 -92.207122 -163.14745 -627.91767 -388.78731 0 1765600 -388.79424 -388.79424 1.6330255 21.906611 8.3765058 -25.38404 -388.79424 0 1765700 -388.79677 -388.79677 -1.4397118 -0.48732994 -0.59861558 -3.2331897 -388.79677 0 1765800 -388.79679 -388.79679 0.65178692 2.8289498 -1.76804 0.89445088 -388.79679 0 1765900 -388.7968 -388.7968 -0.93268186 2.0009164 -2.1348097 -2.6641523 -388.7968 0 1766000 -388.7968 -388.7968 0.4244749 0.4643863 0.40033531 0.40870307 -388.7968 0 1766100 -388.7968 -388.7968 0.034996574 0.1051077 0.0060271879 -0.0061451699 -388.7968 0 1766200 -388.7968 -388.7968 0.016152508 0.028341549 -0.029527593 0.049643569 -388.7968 0 1766300 -388.7968 -388.7968 -0.00055176726 0.0031441468 -0.0041054899 -0.00069395869 -388.7968 0 1766388 -388.7968 -388.7968 -0.00019791695 -0.00016689781 -0.00022780854 -0.00019904451 -388.7968 0 Loop time of 0.679472 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.787305123 -388.796797512 -388.796797512 Force two-norm initial, final = 0.822739 4.18172e-07 Force max component initial, final = 0.758445 2.74903e-07 Final line search alpha, max atom move = 1 2.74903e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52454 | 0.52454 | 0.52454 | 0.0 | 77.20 Neigh | 0.068861 | 0.068861 | 0.068861 | 0.0 | 10.13 Comm | 0.024328 | 0.024328 | 0.024328 | 0.0 | 3.58 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.11 Other | | 0.06081 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 165 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 : 1766388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766388 -388.88846 -388.88846 -321.4255 -107.22383 -170.89472 -686.15795 -388.88846 0 1766400 -388.89545 -388.89545 -181.26622 -19.657926 -124.18213 -399.95859 -388.89545 0 1766500 -388.89744 -388.89744 6.2790654 -4.5049907 7.7586364 15.583551 -388.89744 0 1766600 -388.8975 -388.8975 3.8983634 3.34033 3.774226 4.5805342 -388.8975 0 1766700 -388.8975 -388.8975 1.0159917 1.2216491 0.73642671 1.0898992 -388.8975 0 1766800 -388.8975 -388.8975 0.069609319 0.13944436 -0.42143001 0.49081361 -388.8975 0 1766900 -388.8975 -388.8975 0.010045171 0.0088737623 0.0087961935 0.012465558 -388.8975 0 1767000 -388.8975 -388.8975 6.9924663e-06 0.00011735913 -2.464861e-05 -7.1733121e-05 -388.8975 0 1767100 -388.8975 -388.8975 -1.9527753e-07 -2.017715e-07 -2.0091498e-07 -1.8314612e-07 -388.8975 0 1767200 -388.8975 -388.8975 4.5206562e-09 4.4378136e-09 3.6108171e-09 5.5133378e-09 -388.8975 0 1767300 -388.8975 -388.8975 6.0651758e-09 5.6680616e-09 6.6093228e-09 5.9181431e-09 -388.8975 0 1767381 -388.8975 -388.8975 -1.804144e-09 -3.1040797e-09 -5.3127319e-10 -1.7770792e-09 -388.8975 0 Loop time of 0.833296 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.8884638 -388.897499925 -388.897499925 Force two-norm initial, final = 0.898232 5.47409e-12 Force max component initial, final = 0.828034 3.7421e-12 Final line search alpha, max atom move = 1 3.7421e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63143 | 0.63143 | 0.63143 | 0.0 | 75.77 Neigh | 0.098332 | 0.098332 | 0.098332 | 0.0 | 11.80 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 3.62 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.11 Other | | 0.07228 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 237 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767381 -389.00294 -389.00294 -337.7698 -96.899214 -170.12729 -746.2829 -389.00294 0 1767400 -389.01093 -389.01093 -31.273819 -40.594005 -22.093905 -31.133548 -389.01093 0 1767500 -389.01236 -389.01236 11.040497 19.11231 11.953572 2.0556084 -389.01236 0 1767600 -389.01239 -389.01239 1.0447703 -0.38211787 0.80187449 2.7145544 -389.01239 0 1767700 -389.01239 -389.01239 -0.51544692 0.52514426 -1.1961361 -0.87534892 -389.01239 0 1767800 -389.01239 -389.01239 0.020417706 0.034154173 0.064490204 -0.037391259 -389.01239 0 1767900 -389.01239 -389.01239 -3.5804513e-06 1.427184e-07 1.9224897e-05 -3.0108969e-05 -389.01239 0 1768000 -389.01239 -389.01239 3.1192315e-09 1.9872823e-08 3.6712795e-08 -4.7227924e-08 -389.01239 0 1768100 -389.01239 -389.01239 9.4804436e-09 1.485259e-08 -2.5546314e-09 1.6143372e-08 -389.01239 0 1768149 -389.01239 -389.01239 -4.262752e-09 -6.6229524e-10 -7.9056253e-09 -4.2203353e-09 -389.01239 0 Loop time of 0.610086 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002935708 -389.012390403 -389.012390403 Force two-norm initial, final = 0.970299 1.12343e-11 Force max component initial, final = 0.899885 9.52691e-12 Final line search alpha, max atom move = 1 9.52691e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47268 | 0.47268 | 0.47268 | 0.0 | 77.48 Neigh | 0.061587 | 0.061587 | 0.061587 | 0.0 | 10.09 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 3.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.11 Other | | 0.05393 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 151 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 : 1768149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768149 -389.12695 -389.12695 -308.53331 -52.035183 -135.07217 -738.49259 -389.12695 0 1768200 -389.13568 -389.13568 1.4685734 19.255917 32.457789 -47.307987 -389.13568 0 1768300 -389.13597 -389.13597 12.106921 9.4800325 14.13434 12.706389 -389.13597 0 1768400 -389.13597 -389.13597 0.18664499 1.1046588 0.43025741 -0.97498126 -389.13597 0 1768500 -389.13597 -389.13597 0.42006492 0.50018275 0.354504 0.40550801 -389.13597 0 1768600 -389.13597 -389.13597 0.048864685 0.0080311026 0.063648215 0.074914737 -389.13597 0 1768700 -389.13597 -389.13597 0.0001043726 7.7596246e-05 0.00018087882 5.4642716e-05 -389.13597 0 1768800 -389.13597 -389.13597 2.3063688e-05 0.0001296034 -0.00013669523 7.6282901e-05 -389.13597 0 1768900 -389.13597 -389.13597 2.4307682e-08 1.1321082e-07 -1.8175542e-08 -2.2112236e-08 -389.13597 0 1768994 -389.13597 -389.13597 8.7072769e-09 -9.3249025e-11 7.80429e-09 1.841079e-08 -389.13597 0 Loop time of 0.686719 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126953261 -389.13597423 -389.13597423 Force two-norm initial, final = 0.952195 3.18851e-11 Force max component initial, final = 0.889871 2.219e-11 Final line search alpha, max atom move = 1 2.219e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54463 | 0.54463 | 0.54463 | 0.0 | 79.31 Neigh | 0.054412 | 0.054412 | 0.054412 | 0.0 | 7.92 Comm | 0.023195 | 0.023195 | 0.023195 | 0.0 | 3.38 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.11 Other | | 0.06353 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 139 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 : 1768994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768994 -389.25261 -389.25261 -259.91812 -36.679975 -66.935433 -676.13895 -389.25261 0 1769000 -389.2585 -389.2585 -83.602225 -109.20725 -97.873769 -43.72566 -389.2585 0 1769100 -389.26054 -389.26054 1.3368234 -5.9508054 -7.7218733 17.683149 -389.26054 0 1769200 -389.26057 -389.26057 0.50885243 0.13832605 0.36732778 1.0209035 -389.26057 0 1769300 -389.26057 -389.26057 0.057880814 0.028389335 0.091753456 0.053499651 -389.26057 0 1769400 -389.26057 -389.26057 9.8223168e-05 0.00097087044 -0.000195987 -0.00048021394 -389.26057 0 1769500 -389.26057 -389.26057 6.7136116e-08 -2.2264769e-08 1.7837535e-07 4.529777e-08 -389.26057 0 1769520 -389.26057 -389.26057 1.4213328e-07 1.7702214e-07 1.5729644e-07 9.2081256e-08 -389.26057 0 Loop time of 0.474738 on 1 procs for 526 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 = -389.252609749 -389.260567553 -389.260567553 Force two-norm initial, final = 0.870915 5.92894e-10 Force max component initial, final = 0.814294 2.13051e-10 Final line search alpha, max atom move = 1 2.13051e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34516 | 0.34516 | 0.34516 | 0.0 | 72.71 Neigh | 0.07111 | 0.07111 | 0.07111 | 0.0 | 14.98 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 3.61 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.04071 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 167 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 : 1769520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769520 -389.37062 -389.37062 -195.43753 -63.468094 15.682458 -538.52696 -389.37062 0 1769600 -389.37615 -389.37615 -1.9328365 3.4232739 -14.175866 4.9540828 -389.37615 0 1769700 -389.3762 -389.3762 -0.28917483 -0.38608529 -0.43075646 -0.050682742 -389.3762 0 1769800 -389.3762 -389.3762 -0.28327713 -0.59414581 -0.49887983 0.24319424 -389.3762 0 1769900 -389.3762 -389.3762 0.11860277 0.011471555 0.14624473 0.19809202 -389.3762 0 1770000 -389.3762 -389.3762 0.00027595741 -0.017156842 0.0082615341 0.0097231796 -389.3762 0 1770100 -389.3762 -389.3762 6.2478026e-05 2.0608534e-05 5.9117724e-05 0.00010770782 -389.3762 0 1770200 -389.3762 -389.3762 1.5410575e-06 2.1286588e-05 -7.3873693e-06 -9.2760467e-06 -389.3762 0 1770300 -389.3762 -389.3762 8.2024201e-08 7.7777513e-08 1.4497881e-07 2.3316283e-08 -389.3762 0 1770400 -389.3762 -389.3762 -2.6749699e-09 -2.2201938e-09 3.0054419e-09 -8.8101579e-09 -389.3762 0 1770444 -389.3762 -389.3762 2.7983608e-09 -3.5985465e-09 2.4075883e-09 9.5860405e-09 -389.3762 0 Loop time of 0.706606 on 1 procs for 924 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370616349 -389.376198005 -389.376198005 Force two-norm initial, final = 0.704274 1.29247e-11 Force max component initial, final = 0.648322 1.15434e-11 Final line search alpha, max atom move = 1 1.15434e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58195 | 0.58195 | 0.58195 | 0.0 | 82.36 Neigh | 0.033898 | 0.033898 | 0.033898 | 0.0 | 4.80 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 3.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.06695 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 87 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 : 1770444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770444 -389.47017 -389.47017 -174.31521 -133.80131 44.995719 -434.14003 -389.47017 0 1770500 -389.47406 -389.47406 -17.383091 -23.408058 -19.402827 -9.3383872 -389.47406 0 1770600 -389.47412 -389.47412 0.015062757 -1.2945592 0.84222713 0.49752037 -389.47412 0 1770700 -389.47412 -389.47412 -0.039766809 -0.022697538 -0.040863333 -0.055739556 -389.47412 0 1770800 -389.47412 -389.47412 -0.0010521914 -0.0017981894 -0.0017234818 0.00036509705 -389.47412 0 1770900 -389.47412 -389.47412 -3.849137e-06 6.9002384e-05 4.3550711e-05 -0.00012410051 -389.47412 0 1771000 -389.47412 -389.47412 -8.3014697e-08 -1.3288574e-06 1.3892277e-06 -3.0941433e-07 -389.47412 0 1771052 -389.47412 -389.47412 -7.2381892e-09 -1.1572153e-07 -1.8984452e-08 1.1299141e-07 -389.47412 0 Loop time of 0.50898 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470169575 -389.474117205 -389.474117205 Force two-norm initial, final = 0.594048 1.99882e-10 Force max component initial, final = 0.522533 1.39254e-10 Final line search alpha, max atom move = 1 1.39254e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3995 | 0.3995 | 0.3995 | 0.0 | 78.49 Neigh | 0.04421 | 0.04421 | 0.04421 | 0.0 | 8.69 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 3.42 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.11 Other | | 0.04718 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 112 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 : 1771052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771052 -389.54664 -389.54664 -159.99752 -179.6254 34.820981 -335.18813 -389.54664 0 1771100 -389.5491 -389.5491 -4.9764888 -3.4557794 -1.3620113 -10.111676 -389.5491 0 1771200 -389.54914 -389.54914 -0.18969746 -1.3361133 0.84006863 -0.073047713 -389.54914 0 1771300 -389.54914 -389.54914 0.013869118 -0.14965605 0.1649835 0.026279904 -389.54914 0 1771400 -389.54914 -389.54914 0.040292577 0.099505242 0.0070956976 0.014276792 -389.54914 0 1771500 -389.54914 -389.54914 -0.0029801884 0.018432413 -0.022467823 -0.0049051553 -389.54914 0 1771600 -389.54914 -389.54914 -0.00020689055 -0.00026732683 -8.855051e-05 -0.00026479431 -389.54914 0 1771700 -389.54914 -389.54914 -5.1840235e-06 -8.0641134e-06 -2.9539078e-06 -4.5340492e-06 -389.54914 0 1771800 -389.54914 -389.54914 -1.7254504e-06 -3.9709072e-07 2.8662477e-07 -5.0658851e-06 -389.54914 0 1771900 -389.54914 -389.54914 -5.3129993e-09 -3.9342881e-09 -4.2460507e-09 -7.7586592e-09 -389.54914 0 1771935 -389.54914 -389.54914 -8.1653892e-09 -6.8814297e-09 -9.6157658e-09 -7.9989721e-09 -389.54914 0 Loop time of 0.717821 on 1 procs for 883 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 = -389.546635048 -389.549141401 -389.549141401 Force two-norm initial, final = 0.492563 1.93807e-11 Force max component initial, final = 0.403358 1.15671e-11 Final line search alpha, max atom move = 1 1.15671e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60154 | 0.60154 | 0.60154 | 0.0 | 83.80 Neigh | 0.020347 | 0.020347 | 0.020347 | 0.0 | 2.83 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 3.20 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.13 Other | | 0.07186 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 51 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 : 1771935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771935 -389.59781 -389.59781 -110.73531 -150.38398 26.314397 -208.13635 -389.59781 0 1772000 -389.59887 -389.59887 1.1668497 0.70563627 1.9234078 0.87150506 -389.59887 0 1772100 -389.59887 -389.59887 -0.55617317 -1.1247278 0.93632642 -1.4801181 -389.59887 0 1772200 -389.59887 -389.59887 -0.25260955 -0.6425565 -0.80924499 0.69397284 -389.59887 0 1772300 -389.59887 -389.59887 0.015452431 -0.029696318 0.017470033 0.058583577 -389.59887 0 1772400 -389.59887 -389.59887 0.0077386453 0.0084056705 0.0071767524 0.0076335131 -389.59887 0 1772453 -389.59887 -389.59887 -2.4132267e-05 -4.8289125e-05 -1.255416e-05 -1.1553515e-05 -389.59887 0 Loop time of 0.399965 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597814927 -389.598874129 -389.598874129 Force two-norm initial, final = 0.330156 1.61387e-07 Force max component initial, final = 0.250421 5.80978e-08 Final line search alpha, max atom move = 1 5.80978e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33229 | 0.33229 | 0.33229 | 0.0 | 83.08 Neigh | 0.014886 | 0.014886 | 0.014886 | 0.0 | 3.72 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 3.22 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.12 Other | | 0.03932 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1772453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772453 -389.62326 -389.62326 -48.003999 -91.240221 22.630866 -75.402644 -389.62326 0 1772500 -389.62343 -389.62343 -2.5132697 -1.6428476 -3.2287656 -2.6681958 -389.62343 0 1772600 -389.62343 -389.62343 -0.080162234 -0.21260404 0.037458339 -0.065341 -389.62343 0 1772700 -389.62343 -389.62343 6.8151541e-05 0.00020484658 -2.5987521e-05 2.5595564e-05 -389.62343 0 1772711 -389.62343 -389.62343 -1.9866184e-05 0.00061898581 -5.3034989e-05 -0.00062554937 -389.62343 0 Loop time of 0.190063 on 1 procs for 258 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 = -389.623257735 -389.623431084 -389.623431084 Force two-norm initial, final = 0.151939 1.10283e-06 Force max component initial, final = 0.109761 7.52534e-07 Final line search alpha, max atom move = 1 7.52534e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16176 | 0.16176 | 0.16176 | 0.0 | 85.11 Neigh | 0.003098 | 0.003098 | 0.003098 | 0.0 | 1.63 Comm | 0.0060425 | 0.0060425 | 0.0060425 | 0.0 | 3.18 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.13 Other | | 0.01885 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1772711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772711 -389.62483 -389.62483 -2.7532256 -41.670351 37.727744 -4.3170694 -389.62483 0 1772800 -389.62483 -389.62483 -0.011994682 0.028720628 -0.020848512 -0.04385616 -389.62483 0 1772900 -389.62483 -389.62483 -0.036089046 -0.031243568 -0.061431685 -0.015591885 -389.62483 0 1773000 -389.62483 -389.62483 0.00036848449 0.00012618458 0.00032445255 0.00065481635 -389.62483 0 1773074 -389.62483 -389.62483 -9.2780975e-07 -8.0621216e-07 -8.82603e-07 -1.0946141e-06 -389.62483 0 Loop time of 0.266329 on 1 procs for 363 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 = -389.624830615 -389.6248343 -389.6248343 Force two-norm initial, final = 0.0678616 1.99044e-07 Force max component initial, final = 0.0501261 4.233e-08 Final line search alpha, max atom move = 1 4.233e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2316 | 0.2316 | 0.2316 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008013 | 0.008013 | 0.008013 | 0.0 | 3.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.13 Other | | 0.02631 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1773074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773074 -389.60587 -389.60587 15.502276 -30.02898 55.108098 21.42771 -389.60587 0 1773100 -389.60592 -389.60592 -1.1639065 0.57386528 -2.7399922 -1.3255924 -389.60592 0 1773200 -389.60592 -389.60592 0.13106615 0.092068271 0.11556059 0.18556958 -389.60592 0 1773300 -389.60592 -389.60592 -0.0025502946 -0.014611426 0.0089854697 -0.0020249278 -389.60592 0 1773400 -389.60592 -389.60592 -0.038582274 -0.022730258 -0.051727865 -0.0412887 -389.60592 0 1773500 -389.60592 -389.60592 -5.1115906e-05 -5.0074042e-05 -4.9910883e-05 -5.3362793e-05 -389.60592 0 1773600 -389.60592 -389.60592 7.1490932e-08 8.7457785e-08 6.1787466e-08 6.5227547e-08 -389.60592 0 1773700 -389.60592 -389.60592 -1.2291968e-08 -1.7789213e-08 -3.5735511e-09 -1.551314e-08 -389.60592 0 1773800 -389.60592 -389.60592 6.2155917e-09 1.0269456e-08 1.016632e-08 -1.7889999e-09 -389.60592 0 1773900 -389.60592 -389.60592 2.69506e-10 -9.5659117e-10 2.6508255e-09 -8.8571632e-10 -389.60592 0 1773940 -389.60592 -389.60592 -7.9535504e-10 9.6634965e-10 -2.2983548e-09 -1.0540599e-09 -389.60592 0 Loop time of 0.640945 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605865974 -389.605917654 -389.605917654 Force two-norm initial, final = 0.0840956 3.39595e-12 Force max component initial, final = 0.0662904 2.76459e-12 Final line search alpha, max atom move = 1 2.76459e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55309 | 0.55309 | 0.55309 | 0.0 | 86.29 Neigh | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.61 Comm | 0.019822 | 0.019822 | 0.019822 | 0.0 | 3.09 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.12 Other | | 0.06317 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773940 -389.57259 -389.57259 -8.7974289 -86.354267 70.501986 -10.540006 -389.57259 0 1774000 -389.57269 -389.57269 -0.007489668 -0.14276706 0.045499667 0.074798385 -389.57269 0 1774100 -389.57269 -389.57269 -0.00033831128 -0.00040824728 -0.00031146946 -0.00029521711 -389.57269 0 1774200 -389.57269 -389.57269 -1.7289022e-05 -1.0213998e-05 -1.9518217e-05 -2.2134851e-05 -389.57269 0 1774300 -389.57269 -389.57269 7.4749828e-08 1.5444708e-07 1.6039577e-07 -9.0593364e-08 -389.57269 0 1774369 -389.57269 -389.57269 -1.7919525e-08 -1.8486462e-08 -1.6323862e-08 -1.894825e-08 -389.57269 0 Loop time of 0.328333 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572592315 -389.57268941 -389.57268941 Force two-norm initial, final = 0.139859 3.75784e-11 Force max component initial, final = 0.103879 2.27936e-11 Final line search alpha, max atom move = 1 2.27936e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28431 | 0.28431 | 0.28431 | 0.0 | 86.59 Neigh | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.25 Comm | 0.00999 | 0.00999 | 0.00999 | 0.0 | 3.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03273 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 0:27:55 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55984 -388.55984 1656.7879 -418.18854 -418.18854 5806.7408 -388.55984 0 100 -389.2281 -389.2281 -1.592921 45.429664 45.429682 -95.638108 -389.2281 0 200 -389.24732 -389.24732 -41.531363 -24.839622 -43.570629 -56.183838 -389.24732 0 300 -389.24918 -389.24918 -34.135861 -12.485574 -41.133925 -48.788083 -389.24918 0 400 -389.24944 -389.24944 -5.5840453 -9.9929689 -2.6494605 -4.1097066 -389.24944 0 500 -389.24961 -389.24961 -3.3459412 -14.849104 16.682464 -11.871184 -389.24961 0 600 -389.24962 -389.24962 -0.060486434 -0.12494996 -0.063314034 0.0068046883 -389.24962 0 700 -389.24962 -389.24962 0.00015440798 0.082357728 0.064979527 -0.14687403 -389.24962 0 800 -389.24962 -389.24962 -1.5054783e-06 -0.00087513878 0.00053089934 0.00033972301 -389.24962 0 900 -389.24962 -389.24962 -2.6658838e-05 -3.8427506e-05 -2.3808915e-05 -1.7740093e-05 -389.24962 0 1000 -389.24962 -389.24962 -1.5448177e-07 -8.7280795e-08 -2.8033633e-07 -9.5828195e-08 -389.24962 0 1100 -389.24962 -389.24962 -7.8619194e-08 -6.34002e-08 -8.3008973e-08 -8.9448411e-08 -389.24962 0 1200 -389.24962 -389.24962 -5.0109495e-07 -2.2846195e-08 -5.5796091e-07 -9.2247775e-07 -389.24962 0 1300 -389.24962 -389.24962 -8.3796131e-08 -1.5101304e-08 -2.0787168e-07 -2.8415413e-08 -389.24962 0 1335 -389.24962 -389.24962 -1.4206674e-07 -1.0230121e-07 -1.4947827e-07 -1.7442076e-07 -389.24962 0 Loop time of 1.17384 on 1 procs for 1335 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 = -388.559835332 -389.24961879 -389.24961879 Force two-norm initial, final = 7.73655 3.0435e-10 Force max component initial, final = 6.98209 2.09551e-10 Final line search alpha, max atom move = 1 2.09551e-10 Iterations, force evaluations = 1335 2669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86685 | 0.86685 | 0.86685 | 0.0 | 73.85 Neigh | 0.15932 | 0.15932 | 0.15932 | 0.0 | 13.57 Comm | 0.042713 | 0.042713 | 0.042713 | 0.0 | 3.64 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1047 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 400 Dangerous builds = 275 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 : 1335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335 -389.18159 -389.18159 -1586.5278 -1264.6766 -1241.8824 -2253.0245 -389.18159 0 1400 -389.58952 -389.58952 -441.55885 -532.71955 -338.05609 -453.9009 -389.58952 0 1500 -389.62123 -389.62123 162.04572 339.28154 32.6912 114.16442 -389.62123 0 1600 -389.62611 -389.62611 -54.988379 -79.489435 -66.220116 -19.255587 -389.62611 0 1700 -389.62661 -389.62661 -45.918318 -35.331238 -28.988002 -73.435714 -389.62661 0 1800 -389.62686 -389.62686 -7.7973838 -12.135029 -7.321338 -3.9357845 -389.62686 0 1900 -389.62691 -389.62691 1.084557 8.2085422 6.6731614 -11.628033 -389.62691 0 2000 -389.62693 -389.62693 2.5441383 0.4734811 0.097866629 7.0610672 -389.62693 0 2100 -389.62693 -389.62693 -1.5506823 -1.8778611 -1.8299508 -0.94423496 -389.62693 0 2200 -389.62694 -389.62694 0.40120596 0.2640776 0.53325024 0.40629005 -389.62694 0 2300 -389.62694 -389.62694 -0.0066981078 -0.5181203 0.49515542 0.0028705659 -389.62694 0 2400 -389.62694 -389.62694 0.092599274 0.075043614 0.072945882 0.12980833 -389.62694 0 2500 -389.62694 -389.62694 -0.00036416163 -0.0017857135 0.0021859417 -0.0014927131 -389.62694 0 2600 -389.62694 -389.62694 0.00015257269 0.028934291 0.0039088342 -0.032385407 -389.62694 0 2700 -389.62694 -389.62694 0.00023124717 0.00034899323 -1.4054861e-05 0.00035880313 -389.62694 0 2800 -389.62694 -389.62694 9.6685228e-08 5.8187586e-05 -3.6982308e-05 -2.0915222e-05 -389.62694 0 2900 -389.62694 -389.62694 -4.3160351e-08 -7.863149e-09 -5.9634155e-08 -6.1983748e-08 -389.62694 0 3000 -389.62694 -389.62694 -2.5253185e-08 5.8332915e-07 -6.1503988e-07 -4.4048818e-08 -389.62694 0 3100 -389.62694 -389.62694 3.4032747e-08 3.4685836e-08 3.7365157e-08 3.0047247e-08 -389.62694 0 3104 -389.62694 -389.62694 6.3414356e-09 3.2784776e-09 2.9843838e-09 1.2761445e-08 -389.62694 0 Loop time of 1.60425 on 1 procs for 1769 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 = -389.181589822 -389.626935852 -389.626935852 Force two-norm initial, final = 3.62815 1.71219e-11 Force max component initial, final = 2.72111 1.54128e-11 Final line search alpha, max atom move = 1 1.54128e-11 Iterations, force evaluations = 1769 3537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 72.17 Neigh | 0.25194 | 0.25194 | 0.25194 | 0.0 | 15.70 Comm | 0.058673 | 0.058673 | 0.058673 | 0.0 | 3.66 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1355 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 645 Dangerous builds = 501 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3104 -389.62664 -389.62664 0.56337559 -5.6491569 6.5954888 0.74379484 -389.62664 0 3200 -389.62664 -389.62664 0.0074828762 0.0073402812 0.0074389913 0.0076693562 -389.62664 0 3300 -389.62664 -389.62664 0.0023047569 -0.00047016817 0.0048870806 0.0024973583 -389.62664 0 3400 -389.62664 -389.62664 0.0014818168 -4.5002537e-05 0.002922553 0.0015678999 -389.62664 0 3500 -389.62664 -389.62664 -1.2530961e-06 -0.00063278127 0.00050435639 0.00012466559 -389.62664 0 3600 -389.62664 -389.62664 2.0520339e-08 5.7954121e-08 7.758938e-08 -7.3982484e-08 -389.62664 0 3639 -389.62664 -389.62664 7.2161322e-09 -2.7400361e-08 8.9774063e-09 4.0071351e-08 -389.62664 0 Loop time of 0.402198 on 1 procs for 535 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 = -389.62664452 -389.626644616 -389.626644616 Force two-norm initial, final = 0.010497 6.04471e-11 Force max component initial, final = 0.00793378 4.82022e-11 Final line search alpha, max atom move = 1 4.82022e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3468 | 0.3468 | 0.3468 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012923 | 0.012923 | 0.012923 | 0.0 | 3.21 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.13 Other | | 0.04187 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 3639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3639 -389.62578 -389.62578 1.6722699 -4.2167066 7.0659121 2.1676041 -389.62578 0 3700 -389.62578 -389.62578 -0.041152683 -0.063946376 -0.034281101 -0.025230572 -389.62578 0 3800 -389.62578 -389.62578 -3.5622339e-05 -3.541818e-05 -3.6085581e-05 -3.5363256e-05 -389.62578 0 3900 -389.62578 -389.62578 -2.9215182e-09 2.4453391e-07 -2.0334428e-07 -4.9954179e-08 -389.62578 0 4000 -389.62578 -389.62578 -3.9155584e-09 -5.2523287e-09 -4.8850353e-09 -1.6093113e-09 -389.62578 0 4042 -389.62578 -389.62578 4.0170647e-09 7.9603475e-10 -2.0003806e-09 1.325554e-08 -389.62578 0 Loop time of 0.275669 on 1 procs for 403 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625778744 -389.625778986 -389.625778986 Force two-norm initial, final = 0.0103494 1.9834e-11 Force max component initial, final = 0.00849966 1.59452e-11 Final line search alpha, max atom move = 1 1.59452e-11 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2402 | 0.2402 | 0.2402 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008333 | 0.008333 | 0.008333 | 0.0 | 3.02 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.12 Other | | 0.02674 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 4042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4042 -389.62435 -389.62435 2.7507709 -2.7664743 7.5334363 3.4853509 -389.62435 0 4100 -389.62435 -389.62435 0.00020533941 0.00057198498 0.00077068382 -0.00072665056 -389.62435 0 4200 -389.62435 -389.62435 5.2142224e-05 5.5504168e-05 0.00015235368 -5.1431172e-05 -389.62435 0 4300 -389.62435 -389.62435 -5.9844659e-08 -3.5035688e-08 -1.5951295e-07 1.5014662e-08 -389.62435 0 4400 -389.62435 -389.62435 -5.3880267e-10 -1.2654361e-09 -2.2289057e-10 -1.2808132e-10 -389.62435 0 4405 -389.62435 -389.62435 7.1403721e-10 -3.624308e-10 -3.3541801e-09 5.8587225e-09 -389.62435 0 Loop time of 0.273707 on 1 procs for 363 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 = -389.624351205 -389.624351738 -389.624351738 Force two-norm initial, final = 0.0108232 9.71004e-12 Force max component initial, final = 0.00906207 7.04754e-12 Final line search alpha, max atom move = 1 7.04754e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23711 | 0.23711 | 0.23711 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082901 | 0.0082901 | 0.0082901 | 0.0 | 3.03 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.13 Other | | 0.02787 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 4405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4405 -389.62238 -389.62238 3.6293515 -1.6487867 7.9738435 4.5629978 -389.62238 0 4500 -389.62238 -389.62238 -0.0057853779 -0.005217987 -0.0038088587 -0.0083292881 -389.62238 0 4600 -389.62238 -389.62238 -0.0093773718 -0.0092156291 -0.006447201 -0.012469285 -389.62238 0 4700 -389.62238 -389.62238 -5.6831687e-05 -5.7932303e-05 -5.4511248e-05 -5.8051509e-05 -389.62238 0 4800 -389.62238 -389.62238 2.5907049e-07 1.2791677e-05 -2.0109786e-05 8.0953213e-06 -389.62238 0 4900 -389.62238 -389.62238 -4.6623067e-08 -5.0808409e-08 -4.8880509e-08 -4.0180283e-08 -389.62238 0 4974 -389.62238 -389.62238 -1.6554965e-08 -1.6729839e-10 -1.0314156e-08 -3.918344e-08 -389.62238 0 Loop time of 0.408943 on 1 procs for 569 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 = -389.622375248 -389.622376181 -389.622376181 Force two-norm initial, final = 0.0117455 4.9401e-11 Force max component initial, final = 0.00959187 4.71345e-11 Final line search alpha, max atom move = 1 4.71345e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35568 | 0.35568 | 0.35568 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 3.02 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.04035 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 4974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4974 -389.61987 -389.61987 3.4107751 -2.6251748 8.393527 4.4639732 -389.61987 0 5000 -389.61987 -389.61987 0.61416567 0.43354028 0.50668081 0.90227592 -389.61987 0 5100 -389.61987 -389.61987 -0.0085585144 -0.021503881 -0.0073147387 0.0031430762 -389.61987 0 5200 -389.61987 -389.61987 -0.00021513439 -0.00011894365 -0.00022784917 -0.00029861033 -389.61987 0 5300 -389.61987 -389.61987 9.5428539e-06 0.00013575081 3.6497216e-05 -0.00014361946 -389.61987 0 5384 -389.61987 -389.61987 -7.7688909e-09 4.7902451e-08 1.1768609e-08 -8.2977733e-08 -389.61987 0 Loop time of 0.302614 on 1 procs for 410 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 = -389.619869467 -389.619870657 -389.619870657 Force two-norm initial, final = 0.0125101 3.9777e-10 Force max component initial, final = 0.0100968 9.98159e-11 Final line search alpha, max atom move = 1 9.98159e-11 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26307 | 0.26307 | 0.26307 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092132 | 0.0092132 | 0.0092132 | 0.0 | 3.04 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.12 Other | | 0.02989 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 5384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5384 -389.61686 -389.61686 2.8538772 -4.1773005 8.8162354 3.9226966 -389.61686 0 5400 -389.61686 -389.61686 0.057652896 0.063649669 0.03463863 0.074670388 -389.61686 0 5500 -389.61686 -389.61686 -0.0021749219 -0.011780891 -0.0024420659 0.0076981917 -389.61686 0 5600 -389.61686 -389.61686 -1.5848767e-05 -0.00011432137 1.166163e-05 5.5113443e-05 -389.61686 0 5700 -389.61686 -389.61686 -1.5489524e-07 -3.9413095e-06 1.0801152e-06 2.3965086e-06 -389.61686 0 5800 -389.61686 -389.61686 6.3871522e-08 1.4631639e-07 -7.9603904e-08 1.2490207e-07 -389.61686 0 5899 -389.61686 -389.61686 -6.3733556e-10 2.124523e-09 2.4316686e-09 -6.4681983e-09 -389.61686 0 Loop time of 0.385114 on 1 procs for 515 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 = -389.616861868 -389.616863252 -389.616863252 Force two-norm initial, final = 0.0133745 1.5691e-11 Force max component initial, final = 0.0106053 7.78078e-12 Final line search alpha, max atom move = 1 7.78078e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33527 | 0.33527 | 0.33527 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 3.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.13 Other | | 0.03765 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 5899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5899 -389.61338 -389.61338 2.3072433 -5.6225933 9.2446569 3.2996663 -389.61338 0 5900 -389.61338 -389.61338 -5.1877567 -6.6162534 -3.9542463 -4.9927705 -389.61338 0 6000 -389.61338 -389.61338 0.011991248 -0.04686073 0.018501647 0.064332827 -389.61338 0 6100 -389.61338 -389.61338 0.0017347026 0.0029313355 0.0019471013 0.00032567091 -389.61338 0 6200 -389.61338 -389.61338 -2.8246269e-05 0.00069095733 0.00074082501 -0.0015165211 -389.61338 0 6300 -389.61338 -389.61338 -1.9379663e-08 8.6295828e-08 -2.6755361e-07 1.2311879e-07 -389.61338 0 6400 -389.61338 -389.61338 2.7970922e-09 7.3287385e-09 7.7760254e-09 -6.7134873e-09 -389.61338 0 6500 -389.61338 -389.61338 2.5594474e-09 3.2165451e-09 -6.3700486e-10 5.0988019e-09 -389.61338 0 6554 -389.61338 -389.61338 -7.3178186e-10 9.047001e-11 -2.0967653e-09 -1.8905025e-10 -389.61338 0 Loop time of 0.487468 on 1 procs for 655 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 = -389.613381674 -389.613383258 -389.613383258 Force two-norm initial, final = 0.0143985 3.24657e-12 Force max component initial, final = 0.0111207 2.52224e-12 Final line search alpha, max atom move = 1 2.52224e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42234 | 0.42234 | 0.42234 | 0.0 | 86.64 Neigh | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.15 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 3.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.12 Other | | 0.04883 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 6554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6554 -389.60946 -389.60946 1.763613 -6.9907449 9.6756799 2.605904 -389.60946 0 6600 -389.60946 -389.60946 0.0099402768 -0.025959218 0.11153676 -0.05575671 -389.60946 0 6700 -389.60946 -389.60946 0.00065546897 -0.00063853158 0.0011112063 0.0014937322 -389.60946 0 6755 -389.60946 -389.60946 2.6498627e-05 3.9944992e-05 3.1509493e-05 8.0413938e-06 -389.60946 0 Loop time of 0.148192 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609458473 -389.609460261 -389.609460261 Force two-norm initial, final = 0.0155399 6.61776e-08 Force max component initial, final = 0.0116392 4.8052e-08 Final line search alpha, max atom move = 1 4.8052e-08 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12842 | 0.12842 | 0.12842 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044458 | 0.0044458 | 0.0044458 | 0.0 | 3.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.11 Other | | 0.01513 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 6755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6755 -389.60512 -389.60512 0.97807894 -8.8891935 10.069483 1.7539478 -389.60512 0 6800 -389.60513 -389.60513 -0.0012367716 -0.0039149579 -0.0031287769 0.0033334199 -389.60513 0 6900 -389.60513 -389.60513 -1.5252685e-05 0.00036803064 -0.0001289463 -0.0002848424 -389.60513 0 7000 -389.60513 -389.60513 7.7239772e-07 1.1734144e-06 -2.3049071e-07 1.3742695e-06 -389.60513 0 7096 -389.60513 -389.60513 -3.3262033e-08 -3.0588563e-08 -3.5207537e-08 -3.3989998e-08 -389.60513 0 Loop time of 0.259088 on 1 procs for 341 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 = -389.605123298 -389.605125273 -389.605125273 Force two-norm initial, final = 0.0171452 7.05191e-11 Force max component initial, final = 0.012113 4.23519e-11 Final line search alpha, max atom move = 1 4.23519e-11 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22598 | 0.22598 | 0.22598 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076764 | 0.0076764 | 0.0076764 | 0.0 | 2.96 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.12 Other | | 0.02506 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 7096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7096 -389.60041 -389.60041 0.16099626 -10.82421 10.45724 0.84995902 -389.60041 0 7100 -389.60041 -389.60041 -0.18072638 -0.55189046 -0.0057286427 0.015439958 -389.60041 0 7200 -389.60041 -389.60041 0.0037659895 0.0072305837 0.0059684679 -0.0019010831 -389.60041 0 7300 -389.60041 -389.60041 7.763512e-07 -1.2111917e-06 3.3894527e-07 3.2013e-06 -389.60041 0 7362 -389.60041 -389.60041 6.4252268e-06 4.8910225e-06 4.7209313e-06 9.6637266e-06 -389.60041 0 Loop time of 0.183335 on 1 procs for 266 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 = -389.600409407 -389.600411569 -389.600411569 Force two-norm initial, final = 0.0189767 1.43073e-08 Force max component initial, final = 0.0130209 1.16249e-08 Final line search alpha, max atom move = 1 1.16249e-08 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16003 | 0.16003 | 0.16003 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055368 | 0.0055368 | 0.0055368 | 0.0 | 3.02 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.12 Other | | 0.01748 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 7362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7362 -389.59535 -389.59535 -0.54717622 -12.469898 10.856574 -0.02820442 -389.59535 0 7400 -389.59535 -389.59535 0.040265511 0.050696812 0.018789734 0.051309986 -389.59535 0 7500 -389.59535 -389.59535 0.00049175369 0.00059744832 0.00030703457 0.00057077818 -389.59535 0 7600 -389.59535 -389.59535 2.2795116e-06 -1.6505558e-06 3.8541735e-06 4.6349171e-06 -389.59535 0 7634 -389.59535 -389.59535 1.931938e-07 -9.2385795e-08 2.8097214e-07 3.9099505e-07 -389.59535 0 Loop time of 0.186211 on 1 procs for 272 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 = -389.595350409 -389.595352766 -389.595352766 Force two-norm initial, final = 0.020731 7.22116e-10 Force max component initial, final = 0.0150005 4.70343e-10 Final line search alpha, max atom move = 1 4.70343e-10 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16239 | 0.16239 | 0.16239 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055583 | 0.0055583 | 0.0055583 | 0.0 | 2.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.05 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.14 Other | | 0.0179 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 7634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7634 -389.58998 -389.58998 -1.2017889 -13.858057 11.261854 -1.0091632 -389.58998 0 7700 -389.58998 -389.58998 -0.05069597 -0.19164068 0.060033649 -0.020480878 -389.58998 0 7800 -389.58998 -389.58998 -0.018835673 -0.0085829402 -0.028559804 -0.019364275 -389.58998 0 7900 -389.58998 -389.58998 -0.0061602482 -0.0060085481 -0.0071730955 -0.0052991009 -389.58998 0 8000 -389.58998 -389.58998 -6.3252617e-07 0.0005705628 0.00027180554 -0.00084426592 -389.58998 0 8100 -389.58998 -389.58998 7.7831629e-08 -8.8708586e-07 -8.0843247e-07 1.9290132e-06 -389.58998 0 8200 -389.58998 -389.58998 1.7243191e-09 3.5992539e-09 1.5258844e-09 4.781908e-11 -389.58998 0 8273 -389.58998 -389.58998 9.2038751e-10 8.8406462e-10 3.3092765e-09 -1.4321786e-09 -389.58998 0 Loop time of 0.485348 on 1 procs for 639 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 = -389.589980095 -389.589982645 -389.589982645 Force two-norm initial, final = 0.0223613 4.65616e-12 Force max component initial, final = 0.0166704 3.98078e-12 Final line search alpha, max atom move = 1 3.98078e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41997 | 0.41997 | 0.41997 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 3.13 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.13 Other | | 0.04945 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 8273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8273 -389.58433 -389.58433 -1.9318929 -15.084252 11.643783 -2.3552099 -389.58433 0 8300 -389.58434 -389.58434 -0.22993254 -0.35376749 -0.14752131 -0.18850882 -389.58434 0 8400 -389.58434 -389.58434 0.010337574 0.009107263 -0.0026551178 0.024560576 -389.58434 0 8500 -389.58434 -389.58434 0.00087324518 0.0042629614 -0.00085538089 -0.000787845 -389.58434 0 8600 -389.58434 -389.58434 -8.9165735e-05 -8.7173283e-05 -9.1024922e-05 -8.9299001e-05 -389.58434 0 8700 -389.58434 -389.58434 6.9881112e-08 5.0025931e-08 1.2821547e-07 3.1401937e-08 -389.58434 0 8800 -389.58434 -389.58434 7.2203926e-09 9.8250313e-09 9.2251905e-09 2.610956e-09 -389.58434 0 8900 -389.58434 -389.58434 -9.9197444e-10 -4.3309942e-09 9.3550233e-10 4.1956859e-10 -389.58434 0 9000 -389.58434 -389.58434 -8.6270672e-09 -9.4303832e-09 -5.3739181e-09 -1.10769e-08 -389.58434 0 9100 -389.58434 -389.58434 2.8053149e-11 -8.5850711e-10 -5.2661086e-10 1.4692774e-09 -389.58434 0 9200 -389.58434 -389.58434 -4.796478e-10 -4.0881792e-10 -1.594161e-09 5.6403557e-10 -389.58434 0 9277 -389.58434 -389.58434 -2.3171247e-11 -5.7199582e-10 -1.1075129e-10 6.1323337e-10 -389.58434 0 Loop time of 0.727668 on 1 procs for 1004 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.584333377 -389.584336109 -389.584336109 Force two-norm initial, final = 0.0239455 1.56314e-12 Force max component initial, final = 0.0181454 7.37682e-13 Final line search alpha, max atom move = 1 7.37682e-13 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63294 | 0.63294 | 0.63294 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021848 | 0.021848 | 0.021848 | 0.0 | 3.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.13 Other | | 0.07173 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 9277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9277 -389.57845 -389.57845 -2.4095393 -15.748938 12.056191 -3.5358711 -389.57845 0 9300 -389.57845 -389.57845 0.034729717 -0.0026325917 0.038106151 0.06871559 -389.57845 0 9400 -389.57845 -389.57845 0.0014545802 0.0020923202 0.0039240352 -0.0016526149 -389.57845 0 9500 -389.57845 -389.57845 1.5183941e-07 3.7715976e-07 4.5418462e-07 -3.7582614e-07 -389.57845 0 9600 -389.57845 -389.57845 -1.2535392e-07 -1.2255298e-07 -1.7060883e-07 -8.2899941e-08 -389.57845 0 9700 -389.57845 -389.57845 -3.5352746e-09 -3.7978952e-09 -5.3906255e-09 -1.417303e-09 -389.57845 0 9741 -389.57845 -389.57845 1.5410044e-11 -1.5008281e-10 1.067403e-09 -8.7109002e-10 -389.57845 0 Loop time of 0.348498 on 1 procs for 464 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 = -389.578445495 -389.578448424 -389.578448424 Force two-norm initial, final = 0.025106 2.0567e-12 Force max component initial, final = 0.018945 1.28399e-12 Final line search alpha, max atom move = 1 1.28399e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30477 | 0.30477 | 0.30477 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010137 | 0.010137 | 0.010137 | 0.0 | 2.91 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.11 Other | | 0.03311 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 9741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9741 -389.57235 -389.57235 -2.5728763 -15.749975 12.498115 -4.4667696 -389.57235 0 9800 -389.57235 -389.57235 0.00062176827 0.0016046492 0.0014420354 -0.0011813798 -389.57235 0 9900 -389.57235 -389.57235 -2.9396296e-06 -0.0001151124 7.9535689e-06 9.8339938e-05 -389.57235 0 9995 -389.57235 -389.57235 -1.1072224e-06 -3.5077689e-06 -3.3221089e-06 3.5082105e-06 -389.57235 0 Loop time of 0.196075 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572351197 -389.572354339 -389.572354339 Force two-norm initial, final = 0.0256956 7.47688e-09 Force max component initial, final = 0.0189462 4.22015e-09 Final line search alpha, max atom move = 1 4.22015e-09 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17048 | 0.17048 | 0.17048 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057776 | 0.0057776 | 0.0057776 | 0.0 | 2.95 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.13 Other | | 0.01954 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 9995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9995 -389.56608 -389.56608 -2.3927747 -15.030505 12.980592 -5.1284121 -389.56608 0 10000 -389.56609 -389.56609 -0.013866403 -0.31337457 0.74310134 -0.47132598 -389.56609 0 10100 -389.56609 -389.56609 -0.0009853109 0.00514278 -0.0026273622 -0.0054713505 -389.56609 0 10200 -389.56609 -389.56609 -0.00021461342 0.00078345944 -0.00089272469 -0.000534575 -389.56609 0 10300 -389.56609 -389.56609 6.3254837e-06 7.9078628e-06 5.017025e-06 6.0515632e-06 -389.56609 0 10400 -389.56609 -389.56609 6.3476629e-09 -4.6100169e-08 4.7094872e-08 1.8048286e-08 -389.56609 0 10500 -389.56609 -389.56609 -8.7927758e-09 -9.8686945e-09 -6.3576696e-09 -1.0151963e-08 -389.56609 0 10501 -389.56609 -389.56609 8.5743124e-10 2.609586e-09 1.4611208e-10 -1.8340441e-10 -389.56609 0 Loop time of 0.360173 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 = -389.566084434 -389.566087793 -389.566087793 Force two-norm initial, final = 0.0256686 7.13299e-12 Force max component initial, final = 0.0180806 3.13921e-12 Final line search alpha, max atom move = 1 3.13921e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31383 | 0.31383 | 0.31383 | 0.0 | 87.13 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.20 Comm | 0.010692 | 0.010692 | 0.010692 | 0.0 | 2.97 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.12 Other | | 0.03442 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 10501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10501 -389.55968 -389.55968 -1.8166821 -13.508867 13.50489 -5.4460696 -389.55968 0 10600 -389.55968 -389.55968 0.015868314 0.14965885 0.0069977889 -0.10905169 -389.55968 0 10700 -389.55968 -389.55968 -0.0024798724 0.0013598558 0.0065469222 -0.015346395 -389.55968 0 10800 -389.55968 -389.55968 0.0087113029 0.0037498768 0.015520739 0.0068632926 -389.55968 0 10900 -389.55968 -389.55968 0.00027290079 0.00027964747 0.00027609386 0.00026296104 -389.55968 0 10993 -389.55968 -389.55968 1.5494268e-07 -7.6889213e-09 2.1934298e-07 2.5317399e-07 -389.55968 0 Loop time of 0.384763 on 1 procs for 492 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 = -389.559677905 -389.559681488 -389.559681488 Force two-norm initial, final = 0.0250009 7.06337e-10 Force max component initial, final = 0.0162502 3.04551e-10 Final line search alpha, max atom move = 1 3.04551e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33427 | 0.33427 | 0.33427 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 2.97 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.13 Other | | 0.03841 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 10993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10993 -389.55316 -389.55316 -1.2841097 -12.211387 13.977308 -5.6182505 -389.55316 0 11000 -389.55317 -389.55317 -1.8612074 -1.0489997 -1.9996465 -2.5349761 -389.55317 0 11100 -389.55317 -389.55317 0.14146459 0.07309594 0.067439705 0.28385812 -389.55317 0 11200 -389.55317 -389.55317 0.021536004 0.064670618 -0.0098773531 0.0098147478 -389.55317 0 11300 -389.55317 -389.55317 0.0015669768 0.00080462521 0.0080164968 -0.0041201916 -389.55317 0 11327 -389.55317 -389.55317 -0.0042683299 -0.00079204853 -0.0023864962 -0.0096264452 -389.55317 0 Loop time of 0.269314 on 1 procs for 334 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 = -389.55316176 -389.55316552 -389.55316552 Force two-norm initial, final = 0.0245252 1.4364e-05 Force max component initial, final = 0.0168137 1.158e-05 Final line search alpha, max atom move = 1 1.158e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23334 | 0.23334 | 0.23334 | 0.0 | 86.64 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.26 Comm | 0.008167 | 0.008167 | 0.008167 | 0.0 | 3.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.11 Other | | 0.0267 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 11327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11327 -389.54656 -389.54656 -0.91061503 -11.809601 14.471524 -5.3937684 -389.54656 0 11400 -389.54656 -389.54656 -0.19794582 -0.046467255 -0.40262931 -0.1447409 -389.54656 0 11500 -389.54656 -389.54656 -0.0075749853 0.0082445923 -0.0087159683 -0.02225358 -389.54656 0 11600 -389.54656 -389.54656 -0.0083328207 0.0071439893 -0.043590228 0.011447777 -389.54656 0 11672 -389.54656 -389.54656 -0.00048678176 0.00014897014 -0.00081088761 -0.00079842783 -389.54656 0 Loop time of 0.279114 on 1 procs for 345 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 = -389.546555881 -389.54655983 -389.54655983 Force two-norm initial, final = 0.0246511 1.82807e-06 Force max component initial, final = 0.0174081 9.75414e-07 Final line search alpha, max atom move = 1 9.75414e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24172 | 0.24172 | 0.24172 | 0.0 | 86.60 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.27 Comm | 0.008311 | 0.008311 | 0.008311 | 0.0 | 2.98 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.12 Other | | 0.02793 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 11672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11672 -389.53988 -389.53988 0.10954951 -10.506951 15.145284 -4.3096847 -389.53988 0 11700 -389.53988 -389.53988 0.049025993 0.12043816 -0.11268667 0.13932649 -389.53988 0 11800 -389.53988 -389.53988 0.0009981301 0.0018640889 0.00067492344 0.00045537799 -389.53988 0 11900 -389.53988 -389.53988 6.906331e-06 5.823956e-06 6.8489327e-06 8.0461042e-06 -389.53988 0 12000 -389.53988 -389.53988 -9.9225895e-09 -8.269492e-09 -7.0858447e-09 -1.4412432e-08 -389.53988 0 12036 -389.53988 -389.53988 -6.2482059e-09 5.504246e-09 -1.9824179e-08 -4.4246843e-09 -389.53988 0 Loop time of 0.280486 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539875239 -389.539879518 -389.539879518 Force two-norm initial, final = 0.0241889 2.6567e-11 Force max component initial, final = 0.0182186 2.38465e-11 Final line search alpha, max atom move = 1 2.38465e-11 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24232 | 0.24232 | 0.24232 | 0.0 | 86.39 Neigh | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.51 Comm | 0.0084054 | 0.0084054 | 0.0084054 | 0.0 | 3.00 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.12 Other | | 0.02792 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 12036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12036 -389.53313 -389.53313 1.5871888 -8.317969 15.838943 -2.7594081 -389.53313 0 12100 -389.53314 -389.53314 -0.00065367838 -0.0029208423 -0.011092602 0.012052409 -389.53314 0 12200 -389.53314 -389.53314 -1.7146675e-05 -2.8308218e-05 -5.0986513e-05 2.7854707e-05 -389.53314 0 12300 -389.53314 -389.53314 -6.5471948e-09 -7.1653173e-09 -7.5967385e-09 -4.8795287e-09 -389.53314 0 12358 -389.53314 -389.53314 -1.233204e-08 -1.5847684e-08 -8.1974531e-09 -1.2950984e-08 -389.53314 0 Loop time of 0.248669 on 1 procs for 322 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 = -389.533134125 -389.533138775 -389.533138775 Force two-norm initial, final = 0.0233904 3.04971e-11 Force max component initial, final = 0.0190531 1.90639e-11 Final line search alpha, max atom move = 1 1.90639e-11 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21538 | 0.21538 | 0.21538 | 0.0 | 86.61 Neigh | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.43 Comm | 0.0075147 | 0.0075147 | 0.0075147 | 0.0 | 3.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.11 Other | | 0.02438 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 12358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12358 -389.52635 -389.52635 3.5240938 -5.2780139 16.556241 -0.70594589 -389.52635 0 12400 -389.52635 -389.52635 -0.033570426 -0.067930101 -0.04012979 0.0073486125 -389.52635 0 12478 -389.52635 -389.52635 -8.9279533e-06 -0.00059662009 0.00019013311 0.00037970312 -389.52635 0 Loop time of 0.0903311 on 1 procs for 120 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 = -389.526346237 -389.526351337 -389.526351337 Force two-norm initial, final = 0.0227533 9.26168e-07 Force max component initial, final = 0.019916 7.17701e-07 Final line search alpha, max atom move = 1 7.17701e-07 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078275 | 0.078275 | 0.078275 | 0.0 | 86.65 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.82 Comm | 0.0026603 | 0.0026603 | 0.0026603 | 0.0 | 2.95 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.11 Other | | 0.008533 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 12478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12478 -389.51953 -389.51953 5.8946459 -1.4603297 17.292805 1.8514628 -389.51953 0 12500 -389.51953 -389.51953 0.53346898 -0.19250539 1.2991389 0.49377345 -389.51953 0 12600 -389.51953 -389.51953 0.00040811182 -0.0038007696 -0.0024026996 0.0074278047 -389.51953 0 12700 -389.51953 -389.51953 0.0011796601 0.0041571502 0.0078055047 -0.0084236745 -389.51953 0 12759 -389.51953 -389.51953 -2.3448751e-05 0.00010333098 0.00028527077 -0.000458948 -389.51953 0 Loop time of 0.225222 on 1 procs for 281 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 = -389.519525135 -389.519530806 -389.519530806 Force two-norm initial, final = 0.0229919 1.10207e-06 Force max component initial, final = 0.0208021 5.52091e-07 Final line search alpha, max atom move = 1 5.52091e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19476 | 0.19476 | 0.19476 | 0.0 | 86.48 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.31 Comm | 0.0068312 | 0.0068312 | 0.0068312 | 0.0 | 3.03 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.03 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.12 Other | | 0.0226 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 12759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12759 -389.51268 -389.51268 8.6573427 3.029309 18.042503 4.9002166 -389.51268 0 12800 -389.51269 -389.51269 0.062289066 0.085961037 -0.039439129 0.14034529 -389.51269 0 12900 -389.51269 -389.51269 -0.018498872 -0.019212034 -0.016490857 -0.019793726 -389.51269 0 13000 -389.51269 -389.51269 5.9752783e-07 3.691014e-06 3.5097189e-07 -2.2494024e-06 -389.51269 0 13093 -389.51269 -389.51269 8.2513006e-08 1.1548049e-07 8.6476396e-08 4.5582132e-08 -389.51269 0 Loop time of 0.244688 on 1 procs for 334 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 = -389.512684686 -389.512691094 -389.512691094 Force two-norm initial, final = 0.02481 2.20091e-10 Force max component initial, final = 0.0217041 1.38918e-10 Final line search alpha, max atom move = 1 1.38918e-10 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21149 | 0.21149 | 0.21149 | 0.0 | 86.43 Neigh | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.82 Comm | 0.0074923 | 0.0074923 | 0.0074923 | 0.0 | 3.06 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.11 Other | | 0.02338 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 13093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13093 -389.50584 -389.50584 11.760638 8.055999 18.803226 8.4226889 -389.50584 0 13100 -389.50585 -389.50585 -0.34583938 0.41933107 -1.857617 0.40076774 -389.50585 0 13200 -389.50585 -389.50585 0.15603761 0.13925509 0.34075858 -0.011900858 -389.50585 0 13300 -389.50585 -389.50585 0.028803176 0.082403852 -0.012013512 0.016019189 -389.50585 0 13400 -389.50585 -389.50585 0.017534378 -0.0059798129 0.024813949 0.033768998 -389.50585 0 13500 -389.50585 -389.50585 6.0269913e-05 -0.00031632037 0.00058890416 -9.1774054e-05 -389.50585 0 13600 -389.50585 -389.50585 4.4138824e-07 1.490065e-06 -6.1272428e-07 4.4682405e-07 -389.50585 0 13700 -389.50585 -389.50585 -9.9578738e-10 1.3518506e-08 3.3132948e-08 -4.9638817e-08 -389.50585 0 13800 -389.50585 -389.50585 -3.1828018e-09 -3.6162814e-09 -3.1720063e-09 -2.7601177e-09 -389.50585 0 13820 -389.50585 -389.50585 -5.9885879e-11 -1.9825977e-10 4.0332878e-10 -3.8472665e-10 -389.50585 0 Loop time of 0.537615 on 1 procs for 727 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 = -389.505839608 -389.50584697 -389.50584697 Force two-norm initial, final = 0.0285305 1.75074e-12 Force max component initial, final = 0.0226195 4.85189e-13 Final line search alpha, max atom move = 1 4.85189e-13 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4658 | 0.4658 | 0.4658 | 0.0 | 86.64 Neigh | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.29 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.06 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.12 Other | | 0.05299 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15518 ave 15518 max 15518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15518 Ave neighs/atom = 133.776 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 : 13820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13820 -389.49901 -389.49901 15.119924 13.442987 19.553452 12.363334 -389.49901 0 13900 -389.49901 -389.49901 -0.11032449 -0.12373928 -0.091432029 -0.11580218 -389.49901 0 14000 -389.49901 -389.49901 -0.00060570971 -0.0085545799 0.0064168978 0.00032055295 -389.49901 0 14100 -389.49901 -389.49901 0.015118095 0.014990522 0.026914587 0.0034491769 -389.49901 0 14200 -389.49901 -389.49901 -0.00014563179 0.00013335335 -0.00055925432 -1.0994391e-05 -389.49901 0 14300 -389.49901 -389.49901 -3.314443e-08 -2.0485605e-06 2.1390796e-06 -1.8995236e-07 -389.49901 0 14400 -389.49901 -389.49901 5.6662566e-09 1.65211e-08 3.3207455e-09 -2.8430755e-09 -389.49901 0 14483 -389.49901 -389.49901 -2.1131501e-11 -6.1260493e-10 1.7402017e-10 3.7519026e-10 -389.49901 0 Loop time of 0.506981 on 1 procs for 663 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 = -389.499006098 -389.499014671 -389.499014671 Force two-norm initial, final = 0.033938 2.48336e-12 Force max component initial, final = 0.0235224 7.36957e-13 Final line search alpha, max atom move = 1 7.36957e-13 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44001 | 0.44001 | 0.44001 | 0.0 | 86.79 Neigh | 0.0024729 | 0.0024729 | 0.0024729 | 0.0 | 0.49 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 2.92 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04897 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 14483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14483 -389.4922 -389.4922 18.638538 18.994161 20.27018 16.651273 -389.4922 0 14500 -389.49221 -389.49221 -0.20261075 0.36238177 -0.26580648 -0.70440755 -389.49221 0 14600 -389.49221 -389.49221 0.00063237398 -0.0084410531 0.0023144571 0.0080237179 -389.49221 0 14700 -389.49221 -389.49221 0.0020938189 0.002243143 0.0022145302 0.0018237836 -389.49221 0 14800 -389.49221 -389.49221 -0.00010150662 -5.3581036e-05 0.00024971464 -0.00050065347 -389.49221 0 14900 -389.49221 -389.49221 -5.2573329e-08 -7.9985942e-07 2.0614604e-07 4.3599339e-07 -389.49221 0 15000 -389.49221 -389.49221 -9.8316678e-09 2.0466153e-08 8.3597543e-09 -5.8320911e-08 -389.49221 0 15059 -389.49221 -389.49221 5.2103706e-09 1.8334438e-08 7.7393418e-09 -1.0442668e-08 -389.49221 0 Loop time of 0.432795 on 1 procs for 576 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 = -389.492202453 -389.492212523 -389.492212523 Force two-norm initial, final = 0.0405493 2.75079e-11 Force max component initial, final = 0.024385 2.20565e-11 Final line search alpha, max atom move = 1 2.20565e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37531 | 0.37531 | 0.37531 | 0.0 | 86.72 Neigh | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.55 Comm | 0.012786 | 0.012786 | 0.012786 | 0.0 | 2.95 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.12 Other | | 0.0417 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 15059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15059 -389.48545 -389.48545 22.36324 25.075856 20.45419 21.559673 -389.48545 0 15100 -389.48546 -389.48546 0.11510211 -0.014841885 0.072134512 0.2880137 -389.48546 0 15200 -389.48546 -389.48546 0.030319838 0.035839333 0.063814732 -0.0086945506 -389.48546 0 15300 -389.48546 -389.48546 0.1034761 0.19139948 0.095469398 0.023559437 -389.48546 0 15372 -389.48546 -389.48546 0.061351115 0.12262719 0.054737979 0.0066881785 -389.48546 0 Loop time of 0.229633 on 1 procs for 313 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 = -389.485448597 -389.485460693 -389.485460693 Force two-norm initial, final = 0.0482494 0.000166175 Force max component initial, final = 0.030167 0.000147525 Final line search alpha, max atom move = 1 0.000147525 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19857 | 0.19857 | 0.19857 | 0.0 | 86.47 Neigh | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.30 Comm | 0.007009 | 0.007009 | 0.007009 | 0.0 | 3.05 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.12 Other | | 0.02302 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 15372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15372 -389.47876 -389.47876 27.222829 33.277298 20.186875 28.204315 -389.47876 0 15400 -389.47877 -389.47877 0.014765369 0.0020024103 -0.83672461 0.87901831 -389.47877 0 15500 -389.47877 -389.47877 9.2135508e-05 -0.00077443368 -0.0014334355 0.0024842757 -389.47877 0 15600 -389.47877 -389.47877 -3.9950153e-05 -3.0595712e-05 4.1370019e-05 -0.00013062476 -389.47877 0 15700 -389.47877 -389.47877 4.5547108e-06 4.1587935e-06 3.5470311e-06 5.9583079e-06 -389.47877 0 15746 -389.47877 -389.47877 4.7834303e-07 2.7863524e-07 6.6128023e-07 4.9511361e-07 -389.47877 0 Loop time of 0.281668 on 1 procs for 374 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 = -389.478755925 -389.478771773 -389.478771773 Force two-norm initial, final = 0.0592525 2.08389e-09 Force max component initial, final = 0.0400348 7.95598e-10 Final line search alpha, max atom move = 1 7.95598e-10 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24376 | 0.24376 | 0.24376 | 0.0 | 86.54 Neigh | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.49 Comm | 0.0085199 | 0.0085199 | 0.0085199 | 0.0 | 3.02 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.13 Other | | 0.02758 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 15746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15746 -389.47213 -389.47213 31.914124 40.9249 19.742867 35.074605 -389.47213 0 15800 -389.47215 -389.47215 -0.021538788 1.1315007 -0.60613947 -0.58997762 -389.47215 0 15900 -389.47216 -389.47216 0.67781107 1.1882767 0.44440177 0.40075469 -389.47216 0 16000 -389.47216 -389.47216 0.48065308 0.73363167 0.41546515 0.29286242 -389.47216 0 16100 -389.47216 -389.47216 -0.15812731 -0.16173745 -0.1417926 -0.17085187 -389.47216 0 16200 -389.47216 -389.47216 3.5388328e-05 0.0013945858 -0.00036903604 -0.00091938475 -389.47216 0 16300 -389.47216 -389.47216 3.4697949e-08 1.2353481e-06 -3.8286618e-07 -7.4838807e-07 -389.47216 0 16400 -389.47216 -389.47216 -1.3412409e-08 1.5827939e-08 -5.7416128e-08 1.3509628e-09 -389.47216 0 16454 -389.47216 -389.47216 1.9804395e-09 4.8311435e-09 -2.3793067e-09 3.4894817e-09 -389.47216 0 Loop time of 0.532925 on 1 procs for 708 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 = -389.472134972 -389.472155446 -389.472155446 Force two-norm initial, final = 0.0704739 8.24713e-12 Force max component initial, final = 0.0492371 5.81241e-12 Final line search alpha, max atom move = 1 5.81241e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45941 | 0.45941 | 0.45941 | 0.0 | 86.20 Neigh | 0.0027478 | 0.0027478 | 0.0027478 | 0.0 | 0.52 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 3.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.13 Other | | 0.05309 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 16454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16454 -389.4656 -389.4656 36.352624 47.941293 19.27431 41.842268 -389.4656 0 16500 -389.46562 -389.46562 0.64069249 0.95023863 -0.20516923 1.1770081 -389.46562 0 16600 -389.46563 -389.46563 0.43934432 0.59674324 -0.19821178 0.91950151 -389.46563 0 16700 -389.46563 -389.46563 0.11460577 0.07221126 0.23256803 0.039038029 -389.46563 0 16800 -389.46563 -389.46563 0.1389751 0.0061780912 0.27643899 0.13430821 -389.46563 0 16900 -389.46563 -389.46563 -0.0043411117 -0.0046789679 -0.0050921999 -0.0032521674 -389.46563 0 17000 -389.46563 -389.46563 1.9251241e-05 -7.2517939e-06 2.9735106e-05 3.5270411e-05 -389.46563 0 17100 -389.46563 -389.46563 -8.2374851e-08 4.061156e-08 -7.8695554e-08 -2.0904056e-07 -389.46563 0 17200 -389.46563 -389.46563 -8.3991828e-08 9.1422692e-09 -1.2153176e-09 -2.5990244e-07 -389.46563 0 17300 -389.46563 -389.46563 -2.6713585e-08 -2.489013e-08 -2.7403325e-08 -2.78473e-08 -389.46563 0 17334 -389.46563 -389.46563 -1.0014259e-09 6.4600043e-10 -1.9338923e-09 -1.7163857e-09 -389.46563 0 Loop time of 0.649698 on 1 procs for 880 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 = -389.465600976 -389.465626476 -389.465626476 Force two-norm initial, final = 0.0814033 3.70447e-12 Force max component initial, final = 0.057681 2.32694e-12 Final line search alpha, max atom move = 1 2.32694e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56476 | 0.56476 | 0.56476 | 0.0 | 86.93 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.16 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 2.98 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.12 Other | | 0.06358 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 17334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17334 -389.45917 -389.45917 39.393612 52.686687 18.736418 46.75773 -389.45917 0 17400 -389.45919 -389.45919 -0.033372557 -0.53162049 1.8193375 -1.3878347 -389.45919 0 17500 -389.45919 -389.45919 -0.00013894489 -0.0022762851 -8.6961918e-05 0.0019464124 -389.45919 0 17600 -389.45919 -389.45919 0.00041424107 0.0001973995 0.00047968586 0.00056563784 -389.45919 0 17700 -389.45919 -389.45919 -4.6946047e-09 -3.0640425e-07 1.9572604e-07 9.6594398e-08 -389.45919 0 17725 -389.45919 -389.45919 2.3569495e-09 -2.5553944e-08 6.4373156e-09 2.6187477e-08 -389.45919 0 Loop time of 0.275815 on 1 procs for 391 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 = -389.459165946 -389.459194481 -389.459194481 Force two-norm initial, final = 0.0890454 8.17537e-10 Force max component initial, final = 0.0633934 2.0944e-10 Final line search alpha, max atom move = 1 2.0944e-10 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23866 | 0.23866 | 0.23866 | 0.0 | 86.53 Neigh | 0.0024257 | 0.0024257 | 0.0024257 | 0.0 | 0.88 Comm | 0.0082467 | 0.0082467 | 0.0082467 | 0.0 | 2.99 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.11 Other | | 0.0261 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 17725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17725 -389.45283 -389.45283 41.779567 56.136813 18.133623 51.068264 -389.45283 0 17800 -389.45286 -389.45286 -1.0828747 -1.1558022 -0.95389105 -1.1389309 -389.45286 0 17900 -389.45286 -389.45286 -0.34391553 0.025470164 -0.50766372 -0.54955304 -389.45286 0 18000 -389.45286 -389.45286 0.21574683 0.18958595 0.23839389 0.21926064 -389.45286 0 18100 -389.45286 -389.45286 0.0071743354 0.030856634 -0.0091606408 -0.00017298657 -389.45286 0 18200 -389.45286 -389.45286 0.00031444221 0.00023839599 0.00021169069 0.00049323996 -389.45286 0 18300 -389.45286 -389.45286 1.3100351e-05 4.5163468e-05 2.2520957e-05 -2.8383371e-05 -389.45286 0 18400 -389.45286 -389.45286 1.2654287e-08 5.97111e-08 2.2219214e-07 -2.4394038e-07 -389.45286 0 18500 -389.45286 -389.45286 -3.6454059e-09 -1.7960272e-08 7.9326412e-09 -9.0858651e-10 -389.45286 0 18502 -389.45286 -389.45286 1.8285841e-09 3.3306655e-09 1.2694735e-09 8.8561337e-10 -389.45286 0 Loop time of 0.601162 on 1 procs for 777 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 = -389.452829257 -389.452860238 -389.452860238 Force two-norm initial, final = 0.0951558 5.71296e-12 Force max component initial, final = 0.0675481 4.00772e-12 Final line search alpha, max atom move = 1 4.00772e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51776 | 0.51776 | 0.51776 | 0.0 | 86.13 Neigh | 0.00437 | 0.00437 | 0.00437 | 0.0 | 0.73 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 3.01 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.12 Other | | 0.06003 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 18502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18502 -389.44659 -389.44659 43.769619 58.651192 17.478936 55.17873 -389.44659 0 18600 -389.44663 -389.44663 -0.0085565333 -0.023423992 -0.012116554 0.0098709456 -389.44663 0 18700 -389.44663 -389.44663 4.8008056e-05 0.00015103384 0.00045235933 -0.00045936901 -389.44663 0 18800 -389.44663 -389.44663 1.0434409e-06 8.9771548e-06 -5.5700658e-06 -2.7676623e-07 -389.44663 0 18900 -389.44663 -389.44663 -1.9372434e-08 -2.093041e-08 1.7841251e-07 -2.155994e-07 -389.44663 0 18964 -389.44663 -389.44663 -6.732532e-09 -1.7107678e-08 1.3179014e-08 -1.6268932e-08 -389.44663 0 Loop time of 0.340422 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446593707 -389.446627033 -389.446627033 Force two-norm initial, final = 0.100364 3.27794e-11 Force max component initial, final = 0.0705775 2.05865e-11 Final line search alpha, max atom move = 1 2.05865e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2908 | 0.2908 | 0.2908 | 0.0 | 85.42 Neigh | 0.0063009 | 0.0063009 | 0.0063009 | 0.0 | 1.85 Comm | 0.010817 | 0.010817 | 0.010817 | 0.0 | 3.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.11 Other | | 0.03206 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 18964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18964 -389.44047 -389.44047 45.319917 60.204573 16.747353 59.007825 -389.44047 0 19000 -389.4405 -389.4405 0.70758279 3.6894307 2.6852877 -4.25197 -389.4405 0 19100 -389.4405 -389.4405 -0.011930324 -0.038454894 0.042499167 -0.039835244 -389.4405 0 19200 -389.4405 -389.4405 -0.0007117198 -0.00090782322 -0.0022373914 0.0010100552 -389.4405 0 19300 -389.4405 -389.4405 -1.5136529e-05 -8.7553576e-05 8.8452761e-05 -4.630877e-05 -389.4405 0 19397 -389.4405 -389.4405 4.4954087e-09 -3.6939913e-08 -2.5296283e-08 7.5722421e-08 -389.4405 0 Loop time of 0.341034 on 1 procs for 433 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 = -389.440465503 -389.440501003 -389.440501003 Force two-norm initial, final = 0.104579 1.37643e-10 Force max component initial, final = 0.0724509 9.11267e-11 Final line search alpha, max atom move = 1 9.11267e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29153 | 0.29153 | 0.29153 | 0.0 | 85.48 Neigh | 0.0056498 | 0.0056498 | 0.0056498 | 0.0 | 1.66 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 3.03 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.11 Other | | 0.03309 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 19397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19397 -389.43445 -389.43445 46.474903 60.885637 15.981303 62.557769 -389.43445 0 19400 -389.43446 -389.43446 29.022864 28.094154 28.220682 30.753755 -389.43446 0 19500 -389.43449 -389.43449 0.03716358 -0.011638401 -0.016493936 0.13962308 -389.43449 0 19600 -389.43449 -389.43449 -0.0050971835 -0.013053606 -0.011003935 0.0087659907 -389.43449 0 19700 -389.43449 -389.43449 -0.064495827 -0.070406461 -0.066823639 -0.056257381 -389.43449 0 19800 -389.43449 -389.43449 0.00012668549 0.00073086818 0.001012565 -0.0013633767 -389.43449 0 19900 -389.43449 -389.43449 1.1425679e-06 6.6395802e-07 5.8572683e-07 2.178019e-06 -389.43449 0 20000 -389.43449 -389.43449 3.9017886e-09 2.286863e-09 2.6037253e-09 6.8147776e-09 -389.43449 0 20100 -389.43449 -389.43449 -2.2382507e-09 8.1999521e-09 -2.8410262e-09 -1.2073678e-08 -389.43449 0 20200 -389.43449 -389.43449 -1.2299661e-09 -1.5532395e-09 3.4844481e-10 -2.4851037e-09 -389.43449 0 20260 -389.43449 -389.43449 -1.8957787e-10 -9.1373654e-10 9.0274638e-10 -5.5774347e-10 -389.43449 0 Loop time of 0.65038 on 1 procs for 863 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 = -389.434453263 -389.434490767 -389.434490767 Force two-norm initial, final = 0.107902 2.19522e-12 Force max component initial, final = 0.0752872 1.09967e-12 Final line search alpha, max atom move = 1 1.09967e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56257 | 0.56257 | 0.56257 | 0.0 | 86.50 Neigh | 0.0055213 | 0.0055213 | 0.0055213 | 0.0 | 0.85 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 2.96 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.11 Other | | 0.06217 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 20260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20260 -389.42857 -389.42857 47.22451 60.734939 15.161063 65.777526 -389.42857 0 20300 -389.4286 -389.4286 1.2018949 1.2043281 1.2084313 1.1929254 -389.4286 0 20400 -389.42861 -389.42861 -0.00070145482 0.036422553 -0.067605428 0.029078511 -389.42861 0 20500 -389.42861 -389.42861 -4.1943586e-05 4.4003859e-05 8.8814417e-05 -0.00025864903 -389.42861 0 20600 -389.42861 -389.42861 5.4472621e-06 7.5839896e-06 5.4901309e-06 3.2676658e-06 -389.42861 0 20700 -389.42861 -389.42861 2.8639779e-08 1.4787768e-08 1.8911616e-08 5.2219952e-08 -389.42861 0 20777 -389.42861 -389.42861 -7.2735119e-08 -8.2388124e-08 -4.9176251e-08 -8.6640983e-08 -389.42861 0 Loop time of 0.395726 on 1 procs for 517 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 = -389.428567571 -389.428606824 -389.428606824 Force two-norm initial, final = 0.110336 1.57428e-10 Force max component initial, final = 0.0791669 1.04278e-10 Final line search alpha, max atom move = 1 1.04278e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33707 | 0.33707 | 0.33707 | 0.0 | 85.18 Neigh | 0.0082932 | 0.0082932 | 0.0082932 | 0.0 | 2.10 Comm | 0.01199 | 0.01199 | 0.01199 | 0.0 | 3.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.12 Other | | 0.03781 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20777 -389.42282 -389.42282 47.610416 59.859847 14.304018 68.667385 -389.42282 0 20800 -389.42285 -389.42285 0.91056925 2.0556646 0.89925032 -0.2232072 -389.42285 0 20900 -389.42286 -389.42286 0.35597078 0.40344409 0.71494813 -0.050479875 -389.42286 0 21000 -389.42286 -389.42286 0.13011852 0.30305126 0.1075438 -0.0202395 -389.42286 0 21100 -389.42286 -389.42286 0.12461731 0.32236478 -0.13044101 0.18192816 -389.42286 0 21185 -389.42286 -389.42286 -0.0032387246 -0.000866002 -0.0040552089 -0.004794963 -389.42286 0 Loop time of 0.31118 on 1 procs for 408 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 = -389.422820223 -389.422860989 -389.422860989 Force two-norm initial, final = 0.111992 1.20138e-05 Force max component initial, final = 0.0826502 5.7714e-06 Final line search alpha, max atom move = 1 5.7714e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26683 | 0.26683 | 0.26683 | 0.0 | 85.75 Neigh | 0.0057166 | 0.0057166 | 0.0057166 | 0.0 | 1.84 Comm | 0.0093513 | 0.0093513 | 0.0093513 | 0.0 | 3.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.11 Other | | 0.02886 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 21185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21185 -389.41722 -389.41722 47.681328 58.378662 13.425595 71.239728 -389.41722 0 21200 -389.41725 -389.41725 -8.6111489 -15.38632 -18.03075 7.5836228 -389.41725 0 21300 -389.41727 -389.41727 0.065077599 -0.41029028 1.0634543 -0.45793123 -389.41727 0 21400 -389.41727 -389.41727 0.035018455 0.10698301 0.03679037 -0.03871801 -389.41727 0 21500 -389.41727 -389.41727 0.068970124 0.11126003 0.090708017 0.0049423187 -389.41727 0 21600 -389.41727 -389.41727 -0.00033520747 -0.018097742 0.012517398 0.0045747216 -389.41727 0 21700 -389.41727 -389.41727 -1.6636942e-06 4.8277422e-06 -5.695049e-06 -4.1237758e-06 -389.41727 0 21800 -389.41727 -389.41727 -2.735208e-09 -3.3144069e-09 -3.7961628e-09 -1.0950545e-09 -389.41727 0 21842 -389.41727 -389.41727 -1.9375581e-08 -1.9046411e-08 -1.6989778e-08 -2.2090554e-08 -389.41727 0 Loop time of 0.498775 on 1 procs for 657 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417223788 -389.417265855 -389.417265855 Force two-norm initial, final = 0.112997 4.17149e-11 Force max component initial, final = 0.0857518 2.65906e-11 Final line search alpha, max atom move = 1 2.65906e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42773 | 0.42773 | 0.42773 | 0.0 | 85.76 Neigh | 0.0064213 | 0.0064213 | 0.0064213 | 0.0 | 1.29 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 3.06 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.04864 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 21842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21842 -389.41179 -389.41179 47.475767 56.391688 12.531641 73.503971 -389.41179 0 21900 -389.41183 -389.41183 -0.19103117 -0.92858242 -0.69314171 1.0486306 -389.41183 0 22000 -389.41183 -389.41183 0.099203956 -0.061571409 0.64908102 -0.28989775 -389.41183 0 22100 -389.41183 -389.41183 -0.72895463 -1.0222347 -0.52036694 -0.64426222 -389.41183 0 22200 -389.41183 -389.41183 0.0087647718 -0.03121417 0.058339527 -0.00083104161 -389.41183 0 22300 -389.41183 -389.41183 0.022574293 0.028073222 0.066825776 -0.02717612 -389.41183 0 22381 -389.41183 -389.41183 -0.00014317361 0.00099067521 0.00065953275 -0.0020797288 -389.41183 0 Loop time of 0.419505 on 1 procs for 539 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 = -389.41179107 -389.411834176 -389.411834176 Force two-norm initial, final = 0.113455 3.09732e-06 Force max component initial, final = 0.0884829 2.50354e-06 Final line search alpha, max atom move = 1 2.50354e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35786 | 0.35786 | 0.35786 | 0.0 | 85.31 Neigh | 0.0069199 | 0.0069199 | 0.0069199 | 0.0 | 1.65 Comm | 0.013106 | 0.013106 | 0.013106 | 0.0 | 3.12 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.11 Other | | 0.04105 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22381 -389.40653 -389.40653 47.049327 54.02649 11.636594 75.484897 -389.40653 0 22400 -389.40657 -389.40657 12.398619 10.555633 8.5873612 18.052862 -389.40657 0 22500 -389.40658 -389.40658 0.45618439 0.41933424 0.59116595 0.35805297 -389.40658 0 22600 -389.40658 -389.40658 -0.0037953121 0.15799758 -0.13255917 -0.03682434 -389.40658 0 22700 -389.40658 -389.40658 -0.0025009018 -0.014860453 0.018351925 -0.010994177 -389.40658 0 22800 -389.40658 -389.40658 0.0022223923 0.001937259 0.0018469151 0.0028830028 -389.40658 0 22900 -389.40658 -389.40658 -7.2509668e-10 -1.3637562e-08 1.1911992e-10 1.1343152e-08 -389.40658 0 22969 -389.40658 -389.40658 1.7880783e-09 7.0018398e-09 -4.0803932e-09 2.4427883e-09 -389.40658 0 Loop time of 0.445044 on 1 procs for 588 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 = -389.406534393 -389.406578397 -389.406578397 Force two-norm initial, final = 0.1135 1.15766e-11 Force max component initial, final = 0.0908734 8.42943e-12 Final line search alpha, max atom move = 1 8.42943e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37879 | 0.37879 | 0.37879 | 0.0 | 85.11 Neigh | 0.0078354 | 0.0078354 | 0.0078354 | 0.0 | 1.76 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 3.04 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.12 Other | | 0.04423 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 22969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22969 -389.40147 -389.40147 46.437254 51.367827 10.739049 77.204885 -389.40147 0 23000 -389.4015 -389.4015 0.95765191 -1.9093128 2.6589587 2.1233099 -389.4015 0 23100 -389.40151 -389.40151 -0.0011520684 0.015772774 0.002052386 -0.021281365 -389.40151 0 23200 -389.40151 -389.40151 -0.00077507345 0.0071891691 -0.0049224674 -0.0045919221 -389.40151 0 23300 -389.40151 -389.40151 -0.0013049286 -0.0020515582 0.0070495456 -0.0089127733 -389.40151 0 23400 -389.40151 -389.40151 -7.8455492e-07 -7.1484797e-06 -4.9995838e-07 5.2947733e-06 -389.40151 0 23500 -389.40151 -389.40151 2.3412275e-10 2.2030431e-08 1.8008276e-09 -2.312889e-08 -389.40151 0 23600 -389.40151 -389.40151 7.5739594e-09 1.2304633e-08 4.8335469e-09 5.5836987e-09 -389.40151 0 23625 -389.40151 -389.40151 -9.3479073e-09 -1.3050922e-08 -1.0822255e-08 -4.1705452e-09 -389.40151 0 Loop time of 0.508932 on 1 procs for 656 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 = -389.401465439 -389.40151015 -389.40151015 Force two-norm initial, final = 0.113225 2.31702e-11 Force max component initial, final = 0.0929499 1.57129e-11 Final line search alpha, max atom move = 1 1.57129e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4336 | 0.4336 | 0.4336 | 0.0 | 85.20 Neigh | 0.0094686 | 0.0094686 | 0.0094686 | 0.0 | 1.86 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 3.08 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.14 Other | | 0.04933 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 23625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23625 -389.39659 -389.39659 45.687947 48.512687 9.8563271 78.694827 -389.39659 0 23700 -389.39664 -389.39664 -0.0081108464 -0.66190712 -0.0076406512 0.64521523 -389.39664 0 23800 -389.39664 -389.39664 0.0010107967 -0.019867552 0.00045814107 0.022441801 -389.39664 0 23900 -389.39664 -389.39664 -0.00027867829 -0.00032469421 -0.00028302561 -0.00022831505 -389.39664 0 24000 -389.39664 -389.39664 3.1621304e-08 -7.115133e-07 -7.2309301e-07 1.5294702e-06 -389.39664 0 24100 -389.39664 -389.39664 3.2928007e-08 1.7557915e-08 6.9300097e-08 1.192601e-08 -389.39664 0 24138 -389.39664 -389.39664 1.3560848e-09 -8.4830468e-10 2.0521891e-09 2.8643699e-09 -389.39664 0 Loop time of 0.396957 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396594522 -389.396639837 -389.396639837 Force two-norm initial, final = 0.112735 8.55861e-12 Force max component initial, final = 0.0947498 3.44869e-12 Final line search alpha, max atom move = 1 3.44869e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33266 | 0.33266 | 0.33266 | 0.0 | 83.80 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 3.35 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.29 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.11 Other | | 0.0374 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 24138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24138 -389.39193 -389.39193 44.839224 45.530748 8.9967416 79.990182 -389.39193 0 24200 -389.39197 -389.39197 0.93586114 0.35027143 1.4472946 1.0100174 -389.39197 0 24300 -389.39197 -389.39197 0.47480268 0.41419577 0.43537696 0.57483531 -389.39197 0 24400 -389.39198 -389.39198 0.89506016 0.36391938 2.0062838 0.31497732 -389.39198 0 24500 -389.39198 -389.39198 -0.12484084 -0.17990789 -0.78485346 0.59023882 -389.39198 0 24600 -389.39198 -389.39198 0.081883023 -0.092017114 0.039969089 0.29769709 -389.39198 0 24700 -389.39198 -389.39198 0.0098320581 0.01384609 0.012032134 0.0036179507 -389.39198 0 24800 -389.39198 -389.39198 -0.0013278169 -0.0013968401 0.006443574 -0.0090301847 -389.39198 0 24900 -389.39198 -389.39198 0.00070211412 0.00079761447 0.00062788504 0.00068084284 -389.39198 0 25000 -389.39198 -389.39198 -2.1738558e-07 -2.5039537e-07 -2.2777855e-07 -1.7398281e-07 -389.39198 0 25075 -389.39198 -389.39198 1.8194471e-09 2.2964366e-09 1.4280153e-09 1.7338894e-09 -389.39198 0 Loop time of 0.711818 on 1 procs for 937 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 = -389.391930471 -389.39197632 -389.39197632 Force two-norm initial, final = 0.112114 5.50808e-12 Force max component initial, final = 0.0963155 2.76521e-12 Final line search alpha, max atom move = 1 2.76521e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61225 | 0.61225 | 0.61225 | 0.0 | 86.01 Neigh | 0.0073326 | 0.0073326 | 0.0073326 | 0.0 | 1.03 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 3.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06952 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25075 -389.38748 -389.38748 43.910439 42.459104 8.1591502 81.113063 -389.38748 0 25100 -389.38752 -389.38752 1.5332559 0.20103371 0.44053419 3.9581997 -389.38752 0 25200 -389.38752 -389.38752 2.3202363 1.0103276 1.2054148 4.7449665 -389.38752 0 25300 -389.38752 -389.38752 1.0799046 1.1990243 0.80177026 1.2389192 -389.38752 0 25400 -389.38752 -389.38752 1.2758945 1.636361 2.0206759 0.17064657 -389.38752 0 25500 -389.38753 -389.38753 -0.38961231 -0.36751726 -0.67515613 -0.12616354 -389.38753 0 25600 -389.38753 -389.38753 -0.45810398 -0.58352019 -0.77304004 -0.017751717 -389.38753 0 25700 -389.38753 -389.38753 -0.060940907 -0.043829462 -0.046757447 -0.092235812 -389.38753 0 25800 -389.38753 -389.38753 -0.00020386766 -0.005392906 0.0010702198 0.0037110832 -389.38753 0 25863 -389.38753 -389.38753 1.6739136e-05 0.00011407425 -0.00027478827 0.00021093143 -389.38753 0 Loop time of 0.595703 on 1 procs for 788 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38748027 -389.387526583 -389.387526583 Force two-norm initial, final = 0.11141 1.06866e-06 Force max component initial, final = 0.0976737 3.30928e-07 Final line search alpha, max atom move = 1 3.30928e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51366 | 0.51366 | 0.51366 | 0.0 | 86.23 Neigh | 0.0061936 | 0.0061936 | 0.0061936 | 0.0 | 1.04 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 2.97 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.13 Other | | 0.05728 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25863 -389.38325 -389.38325 42.851071 39.306785 7.334414 81.912014 -389.38325 0 25900 -389.38329 -389.38329 4.4307963 3.8116129 3.7311099 5.7496662 -389.38329 0 26000 -389.38329 -389.38329 0.35725617 1.0824294 -0.75351176 0.74285081 -389.38329 0 26100 -389.38329 -389.38329 0.071542136 0.18554386 -0.021985561 0.051068113 -389.38329 0 26200 -389.38329 -389.38329 0.22138427 0.2410832 0.0016434584 0.42142616 -389.38329 0 26300 -389.38329 -389.38329 0.00085493424 0.0029613328 -0.0034425138 0.0030459838 -389.38329 0 26400 -389.38329 -389.38329 -3.3631184e-05 -3.4682837e-05 -3.738822e-05 -2.8822496e-05 -389.38329 0 26492 -389.38329 -389.38329 -5.360763e-07 -3.0092094e-07 -1.1206498e-06 -1.8665818e-07 -389.38329 0 Loop time of 0.469135 on 1 procs for 629 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 = -389.383248707 -389.383294978 -389.383294978 Force two-norm initial, final = 0.110461 1.76795e-09 Force max component initial, final = 0.0986419 1.34968e-09 Final line search alpha, max atom move = 1 1.34968e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40005 | 0.40005 | 0.40005 | 0.0 | 85.27 Neigh | 0.008899 | 0.008899 | 0.008899 | 0.0 | 1.90 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 3.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.11 Other | | 0.04524 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 26492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26492 -389.37924 -389.37924 41.02826 35.618695 6.4315634 81.034523 -389.37924 0 26500 -389.37926 -389.37926 15.115172 13.920653 14.338354 17.08651 -389.37926 0 26600 -389.37928 -389.37928 -0.024967893 0.0053982028 -0.050705105 -0.029596777 -389.37928 0 26700 -389.37928 -389.37928 0.0048600035 0.059167674 -0.051145958 0.0065582945 -389.37928 0 26800 -389.37928 -389.37928 0.013550509 0.013743905 0.011937271 0.014970351 -389.37928 0 26844 -389.37928 -389.37928 0.0056481794 -0.0042436965 0.0044144215 0.016773813 -389.37928 0 Loop time of 0.288994 on 1 procs for 352 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 = -389.379235389 -389.379279427 -389.379279427 Force two-norm initial, final = 0.107533 2.16998e-05 Force max component initial, final = 0.0975911 2.02003e-05 Final line search alpha, max atom move = 1 2.02003e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24441 | 0.24441 | 0.24441 | 0.0 | 84.57 Neigh | 0.0070169 | 0.0070169 | 0.0070169 | 0.0 | 2.43 Comm | 0.0089049 | 0.0089049 | 0.0089049 | 0.0 | 3.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.11 Other | | 0.02827 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 14 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 : 26844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26844 -389.37544 -389.37544 38.71538 31.166067 5.5590843 79.420989 -389.37544 0 26900 -389.37547 -389.37547 0.9944937 1.7324339 0.82564154 0.42540565 -389.37547 0 27000 -389.37548 -389.37548 0.34918204 0.40109719 0.32067086 0.32577806 -389.37548 0 27100 -389.37548 -389.37548 0.18471422 0.3851989 0.36649228 -0.19754852 -389.37548 0 27200 -389.37548 -389.37548 0.029971622 0.12635176 0.1375859 -0.1740228 -389.37548 0 27300 -389.37548 -389.37548 -0.0049992969 -0.00081193826 -0.0077370458 -0.0064489067 -389.37548 0 27400 -389.37548 -389.37548 -5.879513e-05 -4.947298e-05 -6.3472413e-05 -6.3439997e-05 -389.37548 0 27500 -389.37548 -389.37548 -6.8303539e-07 1.2072565e-05 -6.6191085e-06 -7.5025625e-06 -389.37548 0 27600 -389.37548 -389.37548 2.7599433e-09 2.1540602e-07 -3.4711277e-07 1.3998659e-07 -389.37548 0 27605 -389.37548 -389.37548 1.5326146e-09 3.6895933e-08 -4.0138223e-09 -2.8284267e-08 -389.37548 0 Loop time of 0.605393 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 = -389.375435637 -389.375476412 -389.375476412 Force two-norm initial, final = 0.103566 7.53433e-11 Force max component initial, final = 0.0956535 4.44388e-11 Final line search alpha, max atom move = 1 4.44388e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5133 | 0.5133 | 0.5133 | 0.0 | 84.79 Neigh | 0.013243 | 0.013243 | 0.013243 | 0.0 | 2.19 Comm | 0.018557 | 0.018557 | 0.018557 | 0.0 | 3.07 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.12 Other | | 0.05938 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 27605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27605 -389.37184 -389.37184 36.299414 26.603307 4.6801789 77.614757 -389.37184 0 27700 -389.37188 -389.37188 -5.1698477 -3.9778021 -3.4581376 -8.0736034 -389.37188 0 27800 -389.37188 -389.37188 -2.100184 -2.9462559 -1.1208074 -2.2334888 -389.37188 0 27900 -389.37188 -389.37188 -0.45873035 -1.0473287 -0.9084492 0.57958687 -389.37188 0 28000 -389.37188 -389.37188 -0.24117334 -0.27273653 -0.24132976 -0.20945373 -389.37188 0 28100 -389.37188 -389.37188 0.00023996053 0.0006856259 -0.0004940563 0.00052831199 -389.37188 0 28200 -389.37188 -389.37188 2.9278074e-06 3.6107926e-05 -1.521554e-05 -1.2108964e-05 -389.37188 0 28300 -389.37188 -389.37188 -8.0406733e-07 -7.2125096e-07 -5.1274146e-07 -1.1782096e-06 -389.37188 0 28400 -389.37188 -389.37188 1.270618e-08 1.0709371e-08 1.5284764e-08 1.2124406e-08 -389.37188 0 28500 -389.37188 -389.37188 -1.651663e-08 -1.3042126e-08 -2.0496721e-08 -1.6011045e-08 -389.37188 0 28518 -389.37188 -389.37188 -1.7379665e-09 -8.9210521e-10 -2.6490918e-09 -1.6727025e-09 -389.37188 0 Loop time of 0.710596 on 1 procs for 913 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 = -389.371844452 -389.371882083 -389.371882083 Force two-norm initial, final = 0.0995236 5.23544e-12 Force max component initial, final = 0.0934832 3.191e-12 Final line search alpha, max atom move = 1 3.191e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60592 | 0.60592 | 0.60592 | 0.0 | 85.27 Neigh | 0.010002 | 0.010002 | 0.010002 | 0.0 | 1.41 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 3.13 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.12 Other | | 0.07146 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 28518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28518 -389.36846 -389.36846 34.017192 22.192542 3.8043662 76.054667 -389.36846 0 28600 -389.36849 -389.36849 0.76637157 0.88951516 0.45932435 0.95027518 -389.36849 0 28700 -389.36849 -389.36849 0.61233931 1.2271971 -0.50042806 1.1102489 -389.36849 0 28800 -389.36849 -389.36849 0.14761192 0.34583695 0.20626328 -0.10926446 -389.36849 0 28900 -389.36849 -389.36849 -0.0075393387 -0.0066809148 -0.012449595 -0.0034875067 -389.36849 0 29000 -389.36849 -389.36849 0.0016736281 0.0052851185 0.0014634363 -0.0017276705 -389.36849 0 29100 -389.36849 -389.36849 -9.8838906e-06 -1.0479982e-05 -9.608801e-06 -9.5628884e-06 -389.36849 0 29200 -389.36849 -389.36849 2.6293975e-08 1.4277294e-08 2.771911e-08 3.6885521e-08 -389.36849 0 29201 -389.36849 -389.36849 -2.7218517e-08 -3.2727719e-08 -2.9998264e-08 -1.8929567e-08 -389.36849 0 Loop time of 0.515526 on 1 procs for 683 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 = -389.368456325 -389.368491292 -389.368491292 Force two-norm initial, final = 0.0960331 7.91211e-11 Force max component initial, final = 0.0916088 3.94228e-11 Final line search alpha, max atom move = 1 3.94228e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4381 | 0.4381 | 0.4381 | 0.0 | 84.98 Neigh | 0.0091174 | 0.0091174 | 0.0091174 | 0.0 | 1.77 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 3.07 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.11 Other | | 0.05176 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 29201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29201 -389.36527 -389.36527 31.671549 17.674481 2.9226084 74.417557 -389.36527 0 29300 -389.3653 -389.3653 -1.4539538 -1.235043 -2.8925902 -0.23422831 -389.3653 0 29400 -389.3653 -389.3653 -0.912369 -0.15272906 -1.5051486 -1.0792293 -389.3653 0 29500 -389.3653 -389.3653 -0.22159329 -0.1074679 -0.20856482 -0.34874714 -389.3653 0 29600 -389.3653 -389.3653 0.022905784 -0.066014758 0.26376249 -0.12903038 -389.3653 0 29700 -389.3653 -389.3653 0.0012707597 0.0033645049 0.0020514712 -0.0016036969 -389.3653 0 29800 -389.3653 -389.3653 4.9110897e-05 4.2414642e-05 6.4499342e-05 4.0418708e-05 -389.3653 0 29900 -389.3653 -389.3653 -2.050644e-08 -3.1519612e-08 -4.8901332e-08 1.8901624e-08 -389.3653 0 30000 -389.3653 -389.3653 5.9120909e-09 -1.9066206e-08 1.1064606e-08 2.5737873e-08 -389.3653 0 30017 -389.3653 -389.3653 5.6552308e-09 -6.277341e-10 7.0358753e-10 1.6889839e-08 -389.3653 0 Loop time of 0.626638 on 1 procs for 816 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 = -389.365265066 -389.365297537 -389.365297537 Force two-norm initial, final = 0.092654 2.72508e-11 Force max component initial, final = 0.0896412 2.03441e-11 Final line search alpha, max atom move = 1 2.03441e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53564 | 0.53564 | 0.53564 | 0.0 | 85.48 Neigh | 0.0089538 | 0.0089538 | 0.0089538 | 0.0 | 1.43 Comm | 0.02065 | 0.02065 | 0.02065 | 0.0 | 3.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.12 Other | | 0.06051 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30017 -389.36226 -389.36226 29.189268 12.934105 2.0307049 72.602994 -389.36226 0 30100 -389.36229 -389.36229 -0.16699171 -0.23282967 -0.17110123 -0.097044231 -389.36229 0 30200 -389.36229 -389.36229 0.039093781 0.048784842 0.051848214 0.016648286 -389.36229 0 30300 -389.36229 -389.36229 0.00022534489 -0.0019800913 -0.0063445119 0.0090006379 -389.36229 0 30400 -389.36229 -389.36229 1.863939e-05 1.8879619e-05 2.0128045e-05 1.6910507e-05 -389.36229 0 30500 -389.36229 -389.36229 1.1370667e-07 5.0966406e-08 1.5721959e-07 1.3293401e-07 -389.36229 0 30600 -389.36229 -389.36229 6.7900543e-09 8.912862e-09 -9.3053313e-09 2.0762632e-08 -389.36229 0 30700 -389.36229 -389.36229 4.4779011e-10 -7.9678549e-10 7.5663122e-10 1.3835246e-09 -389.36229 0 30706 -389.36229 -389.36229 3.3907372e-09 6.6761847e-09 1.855797e-09 1.6402297e-09 -389.36229 0 Loop time of 0.517863 on 1 procs for 689 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 = -389.362261622 -389.362291677 -389.362291677 Force two-norm initial, final = 0.089285 8.93192e-12 Force max component initial, final = 0.0874593 8.0427e-12 Final line search alpha, max atom move = 1 8.0427e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4423 | 0.4423 | 0.4423 | 0.0 | 85.41 Neigh | 0.0084646 | 0.0084646 | 0.0084646 | 0.0 | 1.63 Comm | 0.017723 | 0.017723 | 0.017723 | 0.0 | 3.42 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.04861 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30706 -389.35943 -389.35943 26.576793 7.966646 1.132961 70.630771 -389.35943 0 30800 -389.35946 -389.35946 -2.1719198 -1.9151476 -2.9188738 -1.6817381 -389.35946 0 30900 -389.35946 -389.35946 -0.8414086 -1.0749022 -0.81631912 -0.63300452 -389.35946 0 31000 -389.35946 -389.35946 -0.88651482 -1.1029379 -0.97681152 -0.57979505 -389.35946 0 31100 -389.35946 -389.35946 0.0032280322 -0.014132401 -0.086507203 0.1103237 -389.35946 0 31200 -389.35946 -389.35946 0.017846082 0.016723348 0.018558368 0.018256528 -389.35946 0 31300 -389.35946 -389.35946 0.00074917292 0.00015453052 0.00048835075 0.0016046375 -389.35946 0 31400 -389.35946 -389.35946 0.0018399797 0.0016752745 0.0017037778 0.0021408866 -389.35946 0 31500 -389.35946 -389.35946 2.7025603e-06 2.6952771e-06 2.2575135e-06 3.1548902e-06 -389.35946 0 31590 -389.35946 -389.35946 -1.9113686e-09 -5.3675701e-10 -2.8489997e-09 -2.3483492e-09 -389.35946 0 Loop time of 0.663353 on 1 procs for 884 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 = -389.359434212 -389.35946198 -389.35946198 Force two-norm initial, final = 0.0860214 2.38792e-11 Force max component initial, final = 0.085087 5.06957e-12 Final line search alpha, max atom move = 1 5.06957e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5738 | 0.5738 | 0.5738 | 0.0 | 86.50 Neigh | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.32 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.12 Other | | 0.06469 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 31590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31590 -389.35677 -389.35677 24.424789 3.7065994 0.21052273 69.357244 -389.35677 0 31600 -389.35679 -389.35679 -0.3306649 -2.3128167 -2.7746304 4.0954523 -389.35679 0 31700 -389.3568 -389.3568 -0.14691013 0.011550549 -0.44255195 -0.0097289803 -389.3568 0 31800 -389.3568 -389.3568 0.058457133 0.05190864 0.088771095 0.034691664 -389.3568 0 31900 -389.3568 -389.3568 -6.5347064e-06 0.0021826445 -0.0012961965 -0.00090605214 -389.3568 0 32000 -389.3568 -389.3568 -3.7910718e-08 -6.3275612e-07 5.4463217e-07 -2.560821e-08 -389.3568 0 32100 -389.3568 -389.3568 -3.5774445e-08 -3.7931612e-08 -1.1623488e-08 -5.7768234e-08 -389.3568 0 32200 -389.3568 -389.3568 4.4968453e-10 4.3849465e-10 -8.430856e-11 9.9486751e-10 -389.3568 0 32258 -389.3568 -389.3568 4.9186075e-09 1.0295559e-09 8.2160241e-09 5.5102423e-09 -389.3568 0 Loop time of 0.497498 on 1 procs for 668 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 = -389.356772633 -389.356799119 -389.356799119 Force two-norm initial, final = 0.0840428 1.21041e-11 Force max component initial, final = 0.0835559 9.89865e-12 Final line search alpha, max atom move = 1 9.89865e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42711 | 0.42711 | 0.42711 | 0.0 | 85.85 Neigh | 0.0068138 | 0.0068138 | 0.0068138 | 0.0 | 1.37 Comm | 0.015674 | 0.015674 | 0.015674 | 0.0 | 3.15 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.12 Other | | 0.04717 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 32258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32258 -389.35427 -389.35427 22.315105 -0.48011284 -0.74372839 68.169156 -389.35427 0 32300 -389.35429 -389.35429 -1.6838963 -1.7733106 -2.3741508 -0.90422745 -389.35429 0 32400 -389.3543 -389.3543 -2.4762646 -2.8017727 -2.9507732 -1.6762478 -389.3543 0 32500 -389.3543 -389.3543 -1.4847163 -2.2849459 -2.1702424 0.0010392569 -389.3543 0 32600 -389.3543 -389.3543 -1.185024 -1.4760723 -0.49811035 -1.5808893 -389.3543 0 32700 -389.3543 -389.3543 -0.0012458978 0.0013004132 0.0036899049 -0.0087280116 -389.3543 0 32800 -389.3543 -389.3543 0.00014930629 0.00012897661 0.00021028079 0.00010866146 -389.3543 0 32900 -389.3543 -389.3543 1.7678264e-06 2.0135018e-06 -3.0165655e-06 6.306543e-06 -389.3543 0 33000 -389.3543 -389.3543 -4.7241878e-08 -6.3348563e-08 -6.5383259e-08 -1.2993812e-08 -389.3543 0 33100 -389.3543 -389.3543 -1.3060212e-09 -1.3468149e-09 -4.2414647e-09 1.6702159e-09 -389.3543 0 33105 -389.3543 -389.3543 3.4184859e-09 6.4454518e-09 1.5322499e-09 2.2777562e-09 -389.3543 0 Loop time of 0.648284 on 1 procs for 847 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 = -389.354273826 -389.354299254 -389.354299254 Force two-norm initial, final = 0.0824894 8.92405e-12 Force max component initial, final = 0.0821274 7.76566e-12 Final line search alpha, max atom move = 1 7.76566e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55821 | 0.55821 | 0.55821 | 0.0 | 86.11 Neigh | 0.0050881 | 0.0050881 | 0.0050881 | 0.0 | 0.78 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 3.19 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.12 Other | | 0.06331 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33105 -389.35193 -389.35193 20.021936 -4.940779 -1.7241322 66.730719 -389.35193 0 33200 -389.35196 -389.35196 0.02411101 -0.047121663 0.13165113 -0.012196438 -389.35196 0 33300 -389.35196 -389.35196 -0.00018421228 -0.0022876105 0.0077672622 -0.0060322885 -389.35196 0 33400 -389.35196 -389.35196 -0.00035002244 -0.00047821411 -0.00031871986 -0.00025313336 -389.35196 0 33500 -389.35196 -389.35196 -1.5894003e-06 -1.5453801e-06 -1.657148e-06 -1.5656729e-06 -389.35196 0 33600 -389.35196 -389.35196 2.4162659e-08 3.2443609e-08 -3.1602678e-08 7.1647046e-08 -389.35196 0 33629 -389.35196 -389.35196 4.7681314e-09 3.7123782e-09 4.7498468e-09 5.8421691e-09 -389.35196 0 Loop time of 0.404529 on 1 procs for 524 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 = -389.351932663 -389.35195695 -389.35195695 Force two-norm initial, final = 0.0809876 1.11037e-11 Force max component initial, final = 0.080397 7.03822e-12 Final line search alpha, max atom move = 1 7.03822e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34426 | 0.34426 | 0.34426 | 0.0 | 85.10 Neigh | 0.0077169 | 0.0077169 | 0.0077169 | 0.0 | 1.91 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 3.16 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.12 Other | | 0.0392 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 33629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33629 -389.34974 -389.34974 17.561655 -9.6310952 -2.7309549 65.047014 -389.34974 0 33700 -389.34976 -389.34976 -1.4053531 -3.1118652 1.2698324 -2.3740266 -389.34976 0 33800 -389.34976 -389.34976 0.23610513 -0.089162434 0.44051471 0.35696312 -389.34976 0 33900 -389.34976 -389.34976 0.012562251 -0.050364242 0.096009366 -0.0079583713 -389.34976 0 34000 -389.34976 -389.34976 5.4845079e-07 -0.002983301 -0.0037201401 0.0067050864 -389.34976 0 34100 -389.34976 -389.34976 -6.8024256e-05 -8.3666385e-05 -5.7417529e-05 -6.2988855e-05 -389.34976 0 34200 -389.34976 -389.34976 -2.4033004e-07 -2.2223587e-07 -1.3336526e-07 -3.6538898e-07 -389.34976 0 34300 -389.34976 -389.34976 -1.9195195e-08 -2.4198925e-08 -1.4711777e-08 -1.8674882e-08 -389.34976 0 34400 -389.34976 -389.34976 2.0665783e-09 2.1003188e-09 2.1466592e-09 1.952757e-09 -389.34976 0 34462 -389.34976 -389.34976 3.7155487e-09 1.6207336e-09 4.9204582e-09 4.6054542e-09 -389.34976 0 Loop time of 0.646185 on 1 procs for 833 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 = -389.349741807 -389.349764896 -389.349764896 Force two-norm initial, final = 0.0796271 9.35387e-12 Force max component initial, final = 0.0783708 5.92864e-12 Final line search alpha, max atom move = 1 5.92864e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5544 | 0.5544 | 0.5544 | 0.0 | 85.80 Neigh | 0.0072289 | 0.0072289 | 0.0072289 | 0.0 | 1.12 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 3.18 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.0631 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 34462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34462 -389.34769 -389.34769 14.971934 -14.465033 -3.7562751 63.137111 -389.34769 0 34500 -389.34771 -389.34771 3.441799 3.0527313 4.6200185 2.6526471 -389.34771 0 34600 -389.34771 -389.34771 -0.025751124 0.023662407 -0.23023183 0.12931605 -389.34771 0 34700 -389.34771 -389.34771 -2.9707992e-05 0.00015615095 0.00038863332 -0.00063390824 -389.34771 0 34800 -389.34771 -389.34771 0.00037197896 0.000349251 0.00036313184 0.00040355403 -389.34771 0 34900 -389.34771 -389.34771 -2.6407393e-08 -3.6491811e-08 -3.2657577e-08 -1.0072792e-08 -389.34771 0 35000 -389.34771 -389.34771 3.4361638e-09 1.7648767e-09 2.9336395e-09 5.6099752e-09 -389.34771 0 35008 -389.34771 -389.34771 1.9351791e-09 -5.5970003e-10 2.4031949e-09 3.9620425e-09 -389.34771 0 Loop time of 0.41903 on 1 procs for 546 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 = -389.347692627 -389.3477145 -389.3477145 Force two-norm initial, final = 0.0784988 6.64416e-12 Force max component initial, final = 0.0760716 4.77341e-12 Final line search alpha, max atom move = 1 4.77341e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35826 | 0.35826 | 0.35826 | 0.0 | 85.50 Neigh | 0.0069294 | 0.0069294 | 0.0069294 | 0.0 | 1.65 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 3.17 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.11 Other | | 0.03995 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 35008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35008 -389.34578 -389.34578 12.298982 -19.329406 -4.7964047 61.022758 -389.34578 0 35100 -389.3458 -389.3458 1.0495131 1.0602228 1.0150123 1.0733042 -389.3458 0 35200 -389.3458 -389.3458 0.27298191 0.51098398 0.19947985 0.10848189 -389.3458 0 35300 -389.3458 -389.3458 0.70921106 0.71546812 0.64353747 0.7686276 -389.3458 0 35400 -389.3458 -389.3458 -0.021180157 -0.014717428 -0.02313719 -0.025685852 -389.3458 0 35500 -389.3458 -389.3458 7.7942093e-05 0.00037354813 0.0001216407 -0.00026136255 -389.3458 0 35600 -389.3458 -389.3458 0.00017334981 0.0001403141 0.00019336695 0.00018636837 -389.3458 0 35700 -389.3458 -389.3458 3.198972e-07 3.2329886e-07 -9.730595e-07 1.6094522e-06 -389.3458 0 35800 -389.3458 -389.3458 3.9066678e-08 1.2770927e-07 6.139478e-08 -7.190402e-08 -389.3458 0 35834 -389.3458 -389.3458 7.6424243e-09 1.160617e-08 4.359597e-09 6.9615063e-09 -389.3458 0 Loop time of 0.63426 on 1 procs for 826 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 = -389.345775907 -389.345796559 -389.345796559 Force two-norm initial, final = 0.077661 2.10208e-11 Force max component initial, final = 0.0735257 1.39851e-11 Final line search alpha, max atom move = 1 1.39851e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54779 | 0.54779 | 0.54779 | 0.0 | 86.37 Neigh | 0.002877 | 0.002877 | 0.002877 | 0.0 | 0.45 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 3.15 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.13 Other | | 0.06263 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 35834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35834 -389.34398 -389.34398 9.6243319 -24.058128 -5.8238239 58.754948 -389.34398 0 35900 -389.344 -389.344 2.4852778 2.4550488 1.8758358 3.1249488 -389.344 0 36000 -389.344 -389.344 1.1941887 0.95937021 1.5734963 1.0496996 -389.344 0 36100 -389.344 -389.344 0.67194596 0.52828606 0.72896239 0.75858942 -389.344 0 36200 -389.344 -389.344 -0.039943788 0.047659068 -0.54284974 0.37535931 -389.344 0 36300 -389.344 -389.344 -0.0014032767 -0.0012934655 -0.0012406475 -0.0016757171 -389.344 0 36400 -389.344 -389.344 -1.0075551e-06 -9.1514634e-06 9.7090015e-06 -3.5802033e-06 -389.344 0 36500 -389.344 -389.344 -2.6274412e-06 -9.5935781e-07 -3.8446204e-06 -3.0783454e-06 -389.344 0 36514 -389.344 -389.344 -1.0705408e-07 -1.3556888e-07 -1.2110656e-07 -6.4486815e-08 -389.344 0 Loop time of 0.525977 on 1 procs for 680 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 = -389.343982569 -389.34400203 -389.34400203 Force two-norm initial, final = 0.077135 4.66464e-10 Force max component initial, final = 0.0707946 1.6336e-10 Final line search alpha, max atom move = 1 1.6336e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45171 | 0.45171 | 0.45171 | 0.0 | 85.88 Neigh | 0.0061998 | 0.0061998 | 0.0061998 | 0.0 | 1.18 Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 3.17 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.11 Other | | 0.05065 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 36514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36514 -389.3423 -389.3423 6.9984732 -28.506949 -6.8480456 56.350414 -389.3423 0 36600 -389.34232 -389.34232 -1.0104196 -0.97564616 -1.2317612 -0.82385153 -389.34232 0 36700 -389.34232 -389.34232 0.0035318412 0.0036266407 0.0098711223 -0.0029022393 -389.34232 0 36800 -389.34232 -389.34232 4.5708831e-05 6.9680708e-05 4.0990947e-05 2.6454836e-05 -389.34232 0 36897 -389.34232 -389.34232 -2.1822995e-07 -2.3392914e-07 -3.3935079e-07 -8.1409935e-08 -389.34232 0 Loop time of 0.274142 on 1 procs for 383 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 = -389.342304525 -389.342322835 -389.342322835 Force two-norm initial, final = 0.0768505 6.11688e-10 Force max component initial, final = 0.0678984 4.08908e-10 Final line search alpha, max atom move = 1 4.08908e-10 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23413 | 0.23413 | 0.23413 | 0.0 | 85.41 Neigh | 0.0053799 | 0.0053799 | 0.0053799 | 0.0 | 1.96 Comm | 0.0087633 | 0.0087633 | 0.0087633 | 0.0 | 3.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.11 Other | | 0.02551 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36897 -389.34074 -389.34074 4.521548 -32.47473 -7.8347133 53.874088 -389.34074 0 36900 -389.34074 -389.34074 3.8148297 -2.010212 -1.1512362 14.605937 -389.34074 0 37000 -389.34075 -389.34075 1.0026232 0.85153469 1.2353787 0.9209563 -389.34075 0 37100 -389.34075 -389.34075 -0.10785759 0.024012778 -0.16826817 -0.17931737 -389.34075 0 37200 -389.34075 -389.34075 -0.0010440794 0.0024035178 -0.0030169711 -0.0025187849 -389.34075 0 37241 -389.34075 -389.34075 -0.0017055175 0.011029539 -0.0050365792 -0.011109513 -389.34075 0 Loop time of 0.276198 on 1 procs for 344 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 = -389.340735459 -389.340752666 -389.340752666 Force two-norm initial, final = 0.0766948 2.21909e-05 Force max component initial, final = 0.0649154 1.33854e-05 Final line search alpha, max atom move = 1 1.33854e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23765 | 0.23765 | 0.23765 | 0.0 | 86.04 Neigh | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.99 Comm | 0.0086775 | 0.0086775 | 0.0086775 | 0.0 | 3.14 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.11 Other | | 0.02674 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37241 -389.33927 -389.33927 2.2671298 -35.776073 -8.7788637 51.356326 -389.33927 0 37300 -389.33929 -389.33929 0.55375033 1.0234962 0.1318571 0.50589772 -389.33929 0 37400 -389.33929 -389.33929 0.031433468 0.088042724 -0.11713485 0.12339253 -389.33929 0 37500 -389.33929 -389.33929 0.035484423 0.17206868 0.12475079 -0.1903662 -389.33929 0 37600 -389.33929 -389.33929 0.005090707 0.037535661 0.1458529 -0.16811644 -389.33929 0 37700 -389.33929 -389.33929 -0.0010294163 -0.00085343366 -0.00090906377 -0.0013257515 -389.33929 0 37800 -389.33929 -389.33929 -4.339426e-06 -4.6437956e-06 -4.385803e-06 -3.9886793e-06 -389.33929 0 37900 -389.33929 -389.33929 6.3481383e-08 1.8305068e-07 -3.9883001e-08 4.7276471e-08 -389.33929 0 37923 -389.33929 -389.33929 -3.0811064e-08 -1.9753694e-08 -4.4612876e-08 -2.8066621e-08 -389.33929 0 Loop time of 0.526909 on 1 procs for 682 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 = -389.339271589 -389.339287752 -389.339287752 Force two-norm initial, final = 0.0764697 6.85772e-11 Force max component initial, final = 0.0618823 5.3758e-11 Final line search alpha, max atom move = 1 5.3758e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4524 | 0.4524 | 0.4524 | 0.0 | 85.86 Neigh | 0.0053699 | 0.0053699 | 0.0053699 | 0.0 | 1.02 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 3.13 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.05185 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37923 -389.33791 -389.33791 0.29525951 -38.301991 -9.6687654 48.856535 -389.33791 0 38000 -389.33793 -389.33793 2.8243374 1.7395332 6.7613189 -0.027839737 -389.33793 0 38100 -389.33793 -389.33793 0.11659282 0.12113912 -0.015339319 0.24397865 -389.33793 0 38200 -389.33793 -389.33793 0.1022297 -0.041413727 0.28151699 0.066585819 -389.33793 0 38300 -389.33793 -389.33793 0.00151383 0.0016176121 0.0016124278 0.00131145 -389.33793 0 38400 -389.33793 -389.33793 3.8932653e-08 -2.6388321e-07 1.8011733e-07 2.0056384e-07 -389.33793 0 38500 -389.33793 -389.33793 -3.0686554e-10 -2.5128304e-09 2.9206223e-10 1.3001716e-09 -389.33793 0 38577 -389.33793 -389.33793 -2.235644e-09 -1.2725636e-09 -2.7284709e-09 -2.7058974e-09 -389.33793 0 Loop time of 0.517175 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337912393 -389.337927525 -389.337927525 Force two-norm initial, final = 0.0760245 5.32187e-12 Force max component initial, final = 0.0588705 3.28778e-12 Final line search alpha, max atom move = 1 3.28778e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44314 | 0.44314 | 0.44314 | 0.0 | 85.68 Neigh | 0.0054684 | 0.0054684 | 0.0054684 | 0.0 | 1.06 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 3.37 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.0504 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38577 -389.33666 -389.33666 -1.3388666 -39.888025 -10.508531 46.379956 -389.33666 0 38600 -389.33667 -389.33667 -0.95587035 -3.9448188 -4.2491672 5.326375 -389.33667 0 38700 -389.33667 -389.33667 0.3323204 0.2637173 0.39081552 0.34242838 -389.33667 0 38800 -389.33668 -389.33668 0.71275229 1.2405192 0.53760257 0.36013513 -389.33668 0 38900 -389.33668 -389.33668 0.17760219 0.14182697 0.17799444 0.21298515 -389.33668 0 39000 -389.33668 -389.33668 0.086683538 0.088103878 0.087428524 0.084518214 -389.33668 0 39100 -389.33668 -389.33668 -0.00012761215 -0.00025087879 -6.0193206e-05 -7.1764469e-05 -389.33668 0 39200 -389.33668 -389.33668 2.8883801e-06 1.9369722e-06 6.9228672e-06 -1.946991e-07 -389.33668 0 39232 -389.33668 -389.33668 9.315661e-06 1.2516713e-05 1.4504409e-05 9.2586101e-07 -389.33668 0 Loop time of 0.530794 on 1 procs for 655 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 = -389.336661014 -389.336675148 -389.336675148 Force two-norm initial, final = 0.075114 2.32215e-08 Force max component initial, final = 0.0558866 1.74777e-08 Final line search alpha, max atom move = 1 1.74777e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4554 | 0.4554 | 0.4554 | 0.0 | 85.80 Neigh | 0.0038681 | 0.0038681 | 0.0038681 | 0.0 | 0.73 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 3.30 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.12 Other | | 0.05327 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 39232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39232 -389.33552 -389.33552 -2.5899664 -40.452763 -11.286783 43.969647 -389.33552 0 39300 -389.33554 -389.33554 0.0042093934 -0.030473538 -0.013160348 0.056262066 -389.33554 0 39400 -389.33554 -389.33554 -0.0089217472 -0.00090508364 -0.016233629 -0.0096265294 -389.33554 0 39500 -389.33554 -389.33554 -1.9238133e-05 -0.00015680448 0.00014940282 -5.0312735e-05 -389.33554 0 39600 -389.33554 -389.33554 -1.3716934e-05 -6.6595837e-06 -7.9522629e-06 -2.6538955e-05 -389.33554 0 39700 -389.33554 -389.33554 -1.2038612e-08 -3.7127311e-08 -1.1063872e-09 2.1178622e-09 -389.33554 0 39702 -389.33554 -389.33554 -1.3509361e-08 -3.7820051e-08 -1.7586771e-08 1.4878739e-08 -389.33554 0 Loop time of 0.359882 on 1 procs for 470 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 = -389.335524739 -389.335537885 -389.335537885 Force two-norm initial, final = 0.0735955 5.76998e-11 Force max component initial, final = 0.0529823 4.55751e-11 Final line search alpha, max atom move = 1 4.55751e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30673 | 0.30673 | 0.30673 | 0.0 | 85.23 Neigh | 0.0064378 | 0.0064378 | 0.0064378 | 0.0 | 1.79 Comm | 0.011614 | 0.011614 | 0.011614 | 0.0 | 3.23 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.12 Other | | 0.03458 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 39702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39702 -389.33452 -389.33452 -3.4360924 -39.953969 -12.002078 41.64777 -389.33452 0 39800 -389.33453 -389.33453 2.0375605 2.6593626 2.0217639 1.4315549 -389.33453 0 39900 -389.33453 -389.33453 0.31775524 -0.20933169 0.50125432 0.66134311 -389.33453 0 40000 -389.33453 -389.33453 0.32850342 0.074289542 0.57409948 0.33712123 -389.33453 0 40100 -389.33453 -389.33453 -0.076904829 -0.11869241 -0.036736181 -0.075285895 -389.33453 0 40200 -389.33453 -389.33453 -0.00076206535 -0.00071029429 -0.00084469191 -0.00073120987 -389.33453 0 40300 -389.33453 -389.33453 -2.0184855e-08 4.959275e-07 -3.3582399e-07 -2.2065807e-07 -389.33453 0 40400 -389.33453 -389.33453 -1.2229083e-08 -1.0443932e-08 -6.5341872e-09 -1.9709129e-08 -389.33453 0 40406 -389.33453 -389.33453 3.2008367e-08 2.5373139e-08 3.5090511e-08 3.556145e-08 -389.33453 0 Loop time of 0.519808 on 1 procs for 704 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 = -389.334515109 -389.334527267 -389.334527267 Force two-norm initial, final = 0.0713656 6.7731e-11 Force max component initial, final = 0.0501846 4.28474e-11 Final line search alpha, max atom move = 1 4.28474e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44993 | 0.44993 | 0.44993 | 0.0 | 86.56 Neigh | 0.0030982 | 0.0030982 | 0.0030982 | 0.0 | 0.60 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 3.14 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.12 Other | | 0.04965 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 40406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40406 -389.33365 -389.33365 -3.8777491 -38.399872 -12.658435 39.42506 -389.33365 0 40500 -389.33366 -389.33366 -1.6630087 -2.4196616 -1.250784 -1.3185805 -389.33366 0 40600 -389.33366 -389.33366 -0.67820051 -0.48203514 -0.57103041 -0.98153597 -389.33366 0 40700 -389.33366 -389.33366 0.061597387 0.12200789 0.13577711 -0.07299284 -389.33366 0 40800 -389.33366 -389.33366 0.031915976 -0.09649414 0.09942153 0.092820538 -389.33366 0 40900 -389.33366 -389.33366 3.7819537e-06 -4.7236232e-05 -7.6381709e-06 6.6220264e-05 -389.33366 0 41000 -389.33366 -389.33366 -2.6059623e-09 4.2190059e-08 2.3608918e-08 -7.3616864e-08 -389.33366 0 41100 -389.33366 -389.33366 3.9224834e-09 3.5050517e-09 4.9377519e-09 3.3246467e-09 -389.33366 0 41129 -389.33366 -389.33366 1.155469e-08 2.4391096e-08 -1.4553246e-08 2.4826221e-08 -389.33366 0 Loop time of 0.541492 on 1 procs for 723 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 = -389.33364791 -389.333659079 -389.333659079 Force two-norm initial, final = 0.0683889 4.56183e-11 Force max component initial, final = 0.0475062 2.99128e-11 Final line search alpha, max atom move = 1 2.99128e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46486 | 0.46486 | 0.46486 | 0.0 | 85.85 Neigh | 0.0059679 | 0.0059679 | 0.0059679 | 0.0 | 1.10 Comm | 0.018147 | 0.018147 | 0.018147 | 0.0 | 3.35 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.11 Other | | 0.05173 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41129 -389.33294 -389.33294 -4.7703988 -37.299485 -13.205755 36.194043 -389.33294 0 41200 -389.33295 -389.33295 -0.36992387 -0.69383263 -0.17046207 -0.2454769 -389.33295 0 41300 -389.33295 -389.33295 -0.22719995 -0.39059385 0.095316317 -0.38632232 -389.33295 0 41400 -389.33295 -389.33295 -0.72968723 -1.1592463 -0.4212957 -0.60851965 -389.33295 0 41500 -389.33295 -389.33295 -0.0034620871 0.0028172556 -0.0055327983 -0.0076707187 -389.33295 0 41600 -389.33295 -389.33295 0.0021738853 0.0016610722 0.0034742075 0.0013863764 -389.33295 0 41700 -389.33295 -389.33295 -5.8699577e-06 8.1236052e-07 -1.9169472e-05 7.4723842e-07 -389.33295 0 41800 -389.33295 -389.33295 -1.4989492e-09 3.6509842e-08 -7.5850496e-09 -3.342164e-08 -389.33295 0 41898 -389.33295 -389.33295 -4.0612946e-09 -2.256837e-09 -2.3277219e-09 -7.599325e-09 -389.33295 0 Loop time of 0.620478 on 1 procs for 769 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 = -389.332939828 -389.332949792 -389.332949792 Force two-norm initial, final = 0.0649876 1.18288e-11 Force max component initial, final = 0.0449449 9.15634e-12 Final line search alpha, max atom move = 1 9.15634e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53331 | 0.53331 | 0.53331 | 0.0 | 85.95 Neigh | 0.0043552 | 0.0043552 | 0.0043552 | 0.0 | 0.70 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 3.34 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.11 Other | | 0.06127 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 41898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41898 -389.33239 -389.33239 -6.2479666 -37.214468 -13.161585 31.632153 -389.33239 0 41900 -389.3324 -389.3324 -1.0552871 -0.69799268 -0.6985415 -1.769327 -389.3324 0 42000 -389.3324 -389.3324 -0.23357943 -0.12122222 -0.71556631 0.13605024 -389.3324 0 42100 -389.3324 -389.3324 -0.18443397 -0.19273193 -0.16320779 -0.19736221 -389.3324 0 42200 -389.3324 -389.3324 -0.010853964 -0.0067831236 -0.018853623 -0.0069251464 -389.3324 0 42300 -389.3324 -389.3324 -0.0022550054 -0.00086149141 -0.0042469231 -0.0016566018 -389.3324 0 42400 -389.3324 -389.3324 -1.1390888e-05 -1.0555986e-05 -1.2539974e-05 -1.1076705e-05 -389.3324 0 42500 -389.3324 -389.3324 -2.9172286e-08 -4.8893375e-08 -4.9242655e-09 -3.3699216e-08 -389.3324 0 42600 -389.3324 -389.3324 6.1693156e-10 -8.5586896e-12 1.7935674e-09 6.5786019e-11 -389.3324 0 Loop time of 0.520252 on 1 procs for 702 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 = -389.3323943 -389.332403037 -389.332403037 Force two-norm initial, final = 0.0613951 2.67776e-12 Force max component initial, final = 0.0448424 2.16122e-12 Final line search alpha, max atom move = 1 2.16122e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44914 | 0.44914 | 0.44914 | 0.0 | 86.33 Neigh | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 0.42 Comm | 0.016477 | 0.016477 | 0.016477 | 0.0 | 3.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.05177 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 42600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42600 -389.33201 -389.33201 -7.3905421 -36.390045 -12.966034 27.184452 -389.33201 0 42700 -389.33202 -389.33202 -0.60987847 -0.76659484 -0.65977237 -0.4032682 -389.33202 0 42800 -389.33202 -389.33202 0.091839443 0.21963223 0.1663012 -0.1104151 -389.33202 0 42900 -389.33202 -389.33202 -0.021251507 -0.030155032 -0.027991935 -0.0056075553 -389.33202 0 43000 -389.33202 -389.33202 0.0014785323 0.034454183 -1.269854e-05 -0.030005887 -389.33202 0 43100 -389.33202 -389.33202 2.5435199e-06 -1.1262204e-05 3.7176736e-06 1.517509e-05 -389.33202 0 43200 -389.33202 -389.33202 -1.9719301e-08 -1.4618561e-08 2.0058455e-08 -6.4597796e-08 -389.33202 0 43228 -389.33202 -389.33202 1.3152367e-08 1.4030188e-08 1.3133194e-08 1.2293719e-08 -389.33202 0 Loop time of 0.462626 on 1 procs for 628 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 = -389.332014648 -389.332022489 -389.332022489 Force two-norm initial, final = 0.0574533 3.1742e-11 Force max component initial, final = 0.0438488 1.69067e-11 Final line search alpha, max atom move = 1 1.69067e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39765 | 0.39765 | 0.39765 | 0.0 | 85.95 Neigh | 0.0049977 | 0.0049977 | 0.0049977 | 0.0 | 1.08 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 3.18 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.12 Other | | 0.04457 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43228 -389.33181 -389.33181 -8.3798276 -35.104685 -12.774919 22.740121 -389.33181 0 43300 -389.33181 -389.33181 0.97786403 -0.18576616 1.3948475 1.7245107 -389.33181 0 43400 -389.33182 -389.33182 0.34752781 0.031703135 0.43300439 0.5778759 -389.33182 0 43500 -389.33182 -389.33182 0.11036188 0.01312419 0.15424972 0.16371172 -389.33182 0 43600 -389.33182 -389.33182 -0.026679401 -0.11577204 0.10606255 -0.070328706 -389.33182 0 43700 -389.33182 -389.33182 -0.00019143944 0.00013807093 -0.00023280674 -0.00047958252 -389.33182 0 43800 -389.33182 -389.33182 -5.0133371e-07 -3.6818657e-07 -5.7095103e-07 -5.6486354e-07 -389.33182 0 43900 -389.33182 -389.33182 2.3012777e-08 3.2580589e-08 3.0015354e-08 6.4423876e-09 -389.33182 0 43992 -389.33182 -389.33182 -3.717265e-09 -8.4628901e-09 -7.1736648e-09 4.4847599e-09 -389.33182 0 Loop time of 0.573038 on 1 procs for 764 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 = -389.331807832 -389.331815109 -389.331815109 Force two-norm initial, final = 0.0533479 1.54279e-11 Force max component initial, final = 0.0422996 1.01978e-11 Final line search alpha, max atom move = 1 1.01978e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49496 | 0.49496 | 0.49496 | 0.0 | 86.37 Neigh | 0.0028279 | 0.0028279 | 0.0028279 | 0.0 | 0.49 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.05618 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 43992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43992 -389.33178 -389.33178 -9.2952186 -33.542548 -12.609684 18.266577 -389.33178 0 44000 -389.33179 -389.33179 -0.48525874 -0.90607337 4.8587898 -5.4084926 -389.33179 0 44100 -389.33179 -389.33179 -0.04292159 -0.050470622 -0.036247419 -0.04204673 -389.33179 0 44200 -389.33179 -389.33179 -0.00014505845 -0.00061340259 -0.00015820423 0.00033643146 -389.33179 0 44300 -389.33179 -389.33179 -1.3534434e-05 -5.138843e-05 -5.8749897e-05 6.9535026e-05 -389.33179 0 44372 -389.33179 -389.33179 1.5487639e-05 -7.6535309e-06 6.41947e-06 4.7696976e-05 -389.33179 0 Loop time of 0.287126 on 1 procs for 380 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 = -389.331783184 -389.331790252 -389.331790252 Force two-norm initial, final = 0.0492621 5.91028e-08 Force max component initial, final = 0.040417 5.74692e-08 Final line search alpha, max atom move = 1 5.74692e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24555 | 0.24555 | 0.24555 | 0.0 | 85.52 Neigh | 0.0033655 | 0.0033655 | 0.0033655 | 0.0 | 1.17 Comm | 0.0095336 | 0.0095336 | 0.0095336 | 0.0 | 3.32 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.11 Other | | 0.02826 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 44372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44372 -389.33195 -389.33195 -10.177996 -31.846165 -12.46042 13.772596 -389.33195 0 44400 -389.33196 -389.33196 0.41147604 0.25262001 -0.4183475 1.4001556 -389.33196 0 44500 -389.33196 -389.33196 0.0020402387 0.0016388575 0.0032943368 0.0011875219 -389.33196 0 44600 -389.33196 -389.33196 1.1284623e-06 -1.1215217e-05 -3.5555553e-05 5.0156157e-05 -389.33196 0 44646 -389.33196 -389.33196 3.2501209e-05 3.1473139e-05 3.3190241e-05 3.2840247e-05 -389.33196 0 Loop time of 0.232672 on 1 procs for 274 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 = -389.331951765 -389.331959021 -389.331959021 Force two-norm initial, final = 0.0454011 8.03142e-08 Force max component initial, final = 0.0383724 3.99915e-08 Final line search alpha, max atom move = 1 3.99915e-08 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1977 | 0.1977 | 0.1977 | 0.0 | 84.97 Neigh | 0.0042355 | 0.0042355 | 0.0042355 | 0.0 | 1.82 Comm | 0.0072963 | 0.0072963 | 0.0072963 | 0.0 | 3.14 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.13 Other | | 0.02308 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 44646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44646 -389.33233 -389.33233 -11.082954 -30.15994 -12.343523 9.2546016 -389.33233 0 44700 -389.33233 -389.33233 -0.13994236 -0.29160032 -0.10436268 -0.023864092 -389.33233 0 44759 -389.33233 -389.33233 -0.0067886085 -0.0066930637 -0.007469576 -0.0062031857 -389.33233 0 Loop time of 0.083029 on 1 procs for 113 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 = -389.332325769 -389.332333644 -389.332333644 Force two-norm initial, final = 0.0420174 1.63393e-05 Force max component initial, final = 0.0363401 9.00004e-06 Final line search alpha, max atom move = 1 9.00004e-06 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069095 | 0.069095 | 0.069095 | 0.0 | 83.22 Neigh | 0.0030711 | 0.0030711 | 0.0030711 | 0.0 | 3.70 Comm | 0.0028358 | 0.0028358 | 0.0028358 | 0.0 | 3.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.11 Other | | 0.007916 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 44759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44759 -389.33291 -389.33291 -11.317976 -27.691252 -12.292013 6.0293383 -389.33291 0 44800 -389.33292 -389.33292 0.018238838 0.027444552 -0.011121597 0.038393558 -389.33292 0 44900 -389.33292 -389.33292 3.4440162e-05 -2.1102473e-05 0.0002314892 -0.00010706624 -389.33292 0 44978 -389.33292 -389.33292 -7.353733e-05 -5.0163093e-05 -6.7709778e-05 -0.00010273912 -389.33292 0 Loop time of 0.163935 on 1 procs for 219 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 = -389.33291407 -389.332922188 -389.332922188 Force two-norm initial, final = 0.0385787 1.60202e-07 Force max component initial, final = 0.033365 1.23785e-07 Final line search alpha, max atom move = 1 1.23785e-07 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13978 | 0.13978 | 0.13978 | 0.0 | 85.26 Neigh | 0.0028057 | 0.0028057 | 0.0028057 | 0.0 | 1.71 Comm | 0.0057158 | 0.0057158 | 0.0057158 | 0.0 | 3.49 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.11 Other | | 0.0154 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 44978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44978 -389.33371 -389.33371 -11.220049 -24.969896 -12.260559 3.5703066 -389.33371 0 45000 -389.33372 -389.33372 0.097464973 0.044006717 0.11726999 0.13111821 -389.33372 0 45100 -389.33372 -389.33372 -0.0029075997 -0.0063392881 -0.0025928612 0.00020935004 -389.33372 0 45200 -389.33372 -389.33372 0.00023832213 0.00016673825 0.00042670454 0.00012152361 -389.33372 0 45300 -389.33372 -389.33372 -7.5582576e-06 6.6369421e-07 -1.3991454e-05 -9.347013e-06 -389.33372 0 45400 -389.33372 -389.33372 -1.5574655e-07 -1.4041654e-07 -1.1581214e-07 -2.1101098e-07 -389.33372 0 45500 -389.33372 -389.33372 -5.4410121e-10 -1.3799361e-10 2.2740589e-10 -1.7217159e-09 -389.33372 0 45512 -389.33372 -389.33372 -2.4811254e-08 -3.1898136e-08 -2.1367665e-08 -2.1167961e-08 -389.33372 0 Loop time of 0.407687 on 1 procs for 534 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 = -389.333713442 -389.333721535 -389.333721535 Force two-norm initial, final = 0.0352687 5.38384e-11 Force max component initial, final = 0.0300855 3.84336e-11 Final line search alpha, max atom move = 1 3.84336e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34976 | 0.34976 | 0.34976 | 0.0 | 85.79 Neigh | 0.0039759 | 0.0039759 | 0.0039759 | 0.0 | 0.98 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 3.30 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.03989 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 45512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45512 -389.33472 -389.33472 -11.274576 -22.653681 -12.284329 1.1142816 -389.33472 0 45600 -389.33473 -389.33473 0.0019232687 0.027102886 -0.0022264781 -0.019106601 -389.33473 0 45700 -389.33473 -389.33473 -0.0065729156 -0.0067342429 -0.005900077 -0.007084427 -389.33473 0 45800 -389.33473 -389.33473 -3.780615e-05 -0.00018560915 3.6761906e-05 3.5428792e-05 -389.33473 0 45900 -389.33473 -389.33473 -2.3544042e-07 8.721343e-07 -2.1432109e-06 5.6475532e-07 -389.33473 0 46000 -389.33473 -389.33473 -4.8030886e-09 -3.1499506e-09 -5.5557258e-09 -5.7035893e-09 -389.33473 0 46012 -389.33473 -389.33473 4.1844659e-08 5.3394202e-08 2.7290773e-08 4.4849002e-08 -389.33473 0 Loop time of 0.37752 on 1 procs for 500 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 = -389.334717941 -389.334726142 -389.334726142 Force two-norm initial, final = 0.0326693 9.06021e-11 Force max component initial, final = 0.0272942 6.43323e-11 Final line search alpha, max atom move = 1 6.43323e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32564 | 0.32564 | 0.32564 | 0.0 | 86.26 Neigh | 0.0027804 | 0.0027804 | 0.0027804 | 0.0 | 0.74 Comm | 0.012175 | 0.012175 | 0.012175 | 0.0 | 3.22 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.12 Other | | 0.03636 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 46012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46012 -389.33592 -389.33592 -11.469245 -20.775534 -12.329988 -1.3022137 -389.33592 0 46100 -389.33593 -389.33593 -0.015081567 0.083659968 -0.1541573 0.025252627 -389.33593 0 46200 -389.33593 -389.33593 0.052994337 0.018076529 0.082661846 0.058244637 -389.33593 0 46300 -389.33593 -389.33593 -0.0084162578 -0.016109256 -0.0020164821 -0.0071230354 -389.33593 0 46400 -389.33593 -389.33593 0.00071782934 0.00053264141 0.00082279342 0.00079805318 -389.33593 0 46500 -389.33593 -389.33593 3.0864232e-06 2.8664272e-06 -7.9766235e-06 1.4369466e-05 -389.33593 0 46600 -389.33593 -389.33593 -1.4870627e-08 -1.4656962e-08 -1.7606432e-08 -1.2348486e-08 -389.33593 0 46601 -389.33593 -389.33593 5.8893272e-09 -1.7441249e-08 -1.0889424e-08 4.5998654e-08 -389.33593 0 Loop time of 0.431645 on 1 procs for 589 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 = -389.335920783 -389.335929212 -389.335929212 Force two-norm initial, final = 0.0308362 6.1113e-11 Force max component initial, final = 0.0250308 5.54188e-11 Final line search alpha, max atom move = 1 5.54188e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37405 | 0.37405 | 0.37405 | 0.0 | 86.66 Neigh | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 0.48 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 3.16 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.04126 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46601 -389.33731 -389.33731 -11.677487 -19.276429 -12.225189 -3.5308435 -389.33731 0 46700 -389.33732 -389.33732 -0.018401651 -0.028052067 -0.010832628 -0.016320257 -389.33732 0 46800 -389.33732 -389.33732 -0.0027304092 0.00024174647 -0.0056789182 -0.0027540559 -389.33732 0 46878 -389.33732 -389.33732 -5.6124646e-05 -8.0340556e-05 -4.1666632e-05 -4.6366751e-05 -389.33732 0 Loop time of 0.203132 on 1 procs for 277 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 = -389.337313185 -389.337321861 -389.337321861 Force two-norm initial, final = 0.0295779 1.7004e-07 Force max component initial, final = 0.0232242 9.6794e-08 Final line search alpha, max atom move = 1 9.6794e-08 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17528 | 0.17528 | 0.17528 | 0.0 | 86.29 Neigh | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.69 Comm | 0.0064905 | 0.0064905 | 0.0064905 | 0.0 | 3.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.13 Other | | 0.01966 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 46878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46878 -389.33888 -389.33888 -12.017392 -18.258715 -12.118399 -5.6750608 -389.33888 0 46900 -389.33889 -389.33889 -1.6128062 -2.8841349 -0.38096166 -1.5733219 -389.33889 0 47000 -389.33889 -389.33889 -0.42549219 -0.49066075 -0.45843739 -0.32737842 -389.33889 0 47100 -389.33889 -389.33889 0.0055432155 0.004963602 0.002095523 0.0095705214 -389.33889 0 47200 -389.33889 -389.33889 -0.0010881878 -0.00012102669 -0.00061800245 -0.0025255343 -389.33889 0 47267 -389.33889 -389.33889 -1.9925015e-06 0.00017305541 -1.3206403e-05 -0.00016582651 -389.33889 0 Loop time of 0.298831 on 1 procs for 389 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 = -389.338883946 -389.338892953 -389.338892953 Force two-norm initial, final = 0.0290471 4.75594e-07 Force max component initial, final = 0.0219975 2.08491e-07 Final line search alpha, max atom move = 1 2.08491e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25933 | 0.25933 | 0.25933 | 0.0 | 86.78 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.24 Comm | 0.0091794 | 0.0091794 | 0.0091794 | 0.0 | 3.07 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.12 Other | | 0.02915 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 47267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47267 -389.34062 -389.34062 -12.532161 -17.761935 -12.063437 -7.7711121 -389.34062 0 47300 -389.34063 -389.34063 0.05116085 0.17601781 0.11947258 -0.14200784 -389.34063 0 47400 -389.34063 -389.34063 -0.0044828199 0.07029966 -0.13104615 0.04729803 -389.34063 0 47500 -389.34063 -389.34063 0.0040916888 0.044638218 0.01550821 -0.047871362 -389.34063 0 47600 -389.34063 -389.34063 0.00066449078 0.050254566 -0.060215155 0.011954062 -389.34063 0 47700 -389.34063 -389.34063 -0.00047662167 -0.0020827459 0.0025700513 -0.0019171703 -389.34063 0 47800 -389.34063 -389.34063 -4.0025339e-07 -9.7614052e-07 -5.5409748e-07 3.2947782e-07 -389.34063 0 47900 -389.34063 -389.34063 -4.1248891e-08 3.098132e-09 -5.1988401e-08 -7.4856403e-08 -389.34063 0 48000 -389.34063 -389.34063 -3.3772171e-08 -5.3425954e-08 1.7264811e-08 -6.5155369e-08 -389.34063 0 48100 -389.34063 -389.34063 -5.831482e-09 5.1039571e-09 -1.754824e-08 -5.0501634e-09 -389.34063 0 48135 -389.34063 -389.34063 2.8566848e-09 2.7118708e-09 2.6896566e-09 3.1685269e-09 -389.34063 0 Loop time of 0.646964 on 1 procs for 868 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 = -389.34062026 -389.340629688 -389.340629688 Force two-norm initial, final = 0.0292669 8.11031e-12 Force max component initial, final = 0.0213985 3.81719e-12 Final line search alpha, max atom move = 1 3.81719e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56333 | 0.56333 | 0.56333 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 3.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.12 Other | | 0.06262 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 48135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48135 -389.34251 -389.34251 -13.164819 -17.725493 -12.014781 -9.7541824 -389.34251 0 48200 -389.34252 -389.34252 -0.0016277394 -0.010836487 -0.012401495 0.018354763 -389.34252 0 48300 -389.34252 -389.34252 -0.00045122057 -0.00041094878 -0.00037933907 -0.00056337385 -389.34252 0 48400 -389.34252 -389.34252 9.1215944e-07 -3.908122e-06 -7.1152826e-07 7.3561286e-06 -389.34252 0 48500 -389.34252 -389.34252 -3.8440352e-08 -2.2778156e-06 2.2264402e-06 -6.3945653e-08 -389.34252 0 48600 -389.34252 -389.34252 2.4750402e-08 3.7797199e-08 -9.3628883e-08 1.3008289e-07 -389.34252 0 48651 -389.34252 -389.34252 2.2806155e-09 -1.5392472e-09 1.8873893e-09 6.4937046e-09 -389.34252 0 Loop time of 0.375742 on 1 procs for 516 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 = -389.342507688 -389.342517595 -389.342517595 Force two-norm initial, final = 0.0300577 1.23036e-11 Force max component initial, final = 0.0213541 7.82292e-12 Final line search alpha, max atom move = 1 7.82292e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32489 | 0.32489 | 0.32489 | 0.0 | 86.47 Neigh | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.38 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 3.14 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.11 Other | | 0.03708 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 48651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48651 -389.34453 -389.34453 -13.931434 -18.152922 -11.995398 -11.645984 -389.34453 0 48700 -389.34454 -389.34454 0.74326058 -1.1635424 2.0043993 1.3889248 -389.34454 0 48800 -389.34454 -389.34454 0.32322996 -0.41457387 0.29705596 1.0872078 -389.34454 0 48900 -389.34454 -389.34454 0.1896444 0.28244493 0.39960234 -0.11311408 -389.34454 0 49000 -389.34454 -389.34454 0.084366098 -0.03943685 0.111897 0.18063814 -389.34454 0 49100 -389.34454 -389.34454 0.00018718912 -0.00086562662 0.00099629497 0.00043089901 -389.34454 0 49200 -389.34454 -389.34454 4.1012689e-08 1.9073613e-07 3.8912847e-07 -4.5682653e-07 -389.34454 0 49300 -389.34454 -389.34454 -4.0178965e-08 -4.0712906e-08 -4.4942498e-08 -3.488149e-08 -389.34454 0 49366 -389.34454 -389.34454 -2.2705567e-09 -2.2848917e-09 -2.210252e-09 -2.3165263e-09 -389.34454 0 Loop time of 0.540432 on 1 procs for 715 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 = -389.344530171 -389.344540607 -389.344540607 Force two-norm initial, final = 0.0313696 5.46371e-12 Force max component initial, final = 0.0218684 2.79063e-12 Final line search alpha, max atom move = 1 2.79063e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46922 | 0.46922 | 0.46922 | 0.0 | 86.82 Neigh | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.13 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 3.12 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.05284 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 49366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49366 -389.34667 -389.34667 -14.816905 -19.011697 -12.0038 -13.435218 -389.34667 0 49400 -389.34668 -389.34668 0.26506658 0.23485848 0.76934188 -0.20900061 -389.34668 0 49500 -389.34668 -389.34668 -0.00079716097 0.00028833738 -7.5972811e-05 -0.0026038475 -389.34668 0 49600 -389.34668 -389.34668 0.00087248977 0.00094606677 0.00063379853 0.001037604 -389.34668 0 49700 -389.34668 -389.34668 4.3223354e-05 0.00016150406 3.9300081e-05 -7.1134074e-05 -389.34668 0 49800 -389.34668 -389.34668 -3.2814519e-06 -3.5004043e-06 -6.9219411e-06 5.7798974e-07 -389.34668 0 49900 -389.34668 -389.34668 -4.8113687e-08 -2.9189742e-07 -3.6005076e-08 1.8356143e-07 -389.34668 0 50000 -389.34668 -389.34668 -5.3128876e-09 -1.4649583e-08 -1.5674121e-08 1.4385041e-08 -389.34668 0 50029 -389.34668 -389.34668 2.94449e-09 3.684724e-09 4.7760373e-09 3.7270867e-10 -389.34668 0 Loop time of 0.515698 on 1 procs for 663 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 = -389.34667016 -389.346681157 -389.346681157 Force two-norm initial, final = 0.0331084 2.01125e-11 Force max component initial, final = 0.0229023 5.75321e-12 Final line search alpha, max atom move = 1 5.75321e-12 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44396 | 0.44396 | 0.44396 | 0.0 | 86.09 Neigh | 0.0038989 | 0.0038989 | 0.0038989 | 0.0 | 0.76 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 3.19 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.05062 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50029 -389.34891 -389.34891 -15.450776 -19.539824 -11.9393 -14.873204 -389.34891 0 50100 -389.34892 -389.34892 -0.0097994996 0.80692295 0.26409649 -1.1004179 -389.34892 0 50200 -389.34892 -389.34892 -0.81953041 -1.0075431 -0.85675837 -0.59428976 -389.34892 0 50300 -389.34892 -389.34892 0.12641687 -0.13993173 0.21248268 0.30669966 -389.34892 0 50400 -389.34892 -389.34892 -0.015614679 -0.01813396 -0.017764756 -0.010945319 -389.34892 0 50456 -389.34892 -389.34892 -0.0055744335 -0.0017938136 0.0003622417 -0.015291729 -389.34892 0 Loop time of 0.323913 on 1 procs for 427 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 = -389.348907976 -389.348919293 -389.348919293 Force two-norm initial, final = 0.0343717 1.89242e-05 Force max component initial, final = 0.0235378 1.84203e-05 Final line search alpha, max atom move = 1 1.84203e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27828 | 0.27828 | 0.27828 | 0.0 | 85.91 Neigh | 0.003304 | 0.003304 | 0.003304 | 0.0 | 1.02 Comm | 0.010395 | 0.010395 | 0.010395 | 0.0 | 3.21 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.03146 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 50456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50456 -389.35121 -389.35121 -15.160904 -18.287162 -11.659118 -15.536432 -389.35121 0 50500 -389.35122 -389.35122 2.5135189 3.3567619 2.1284632 2.0553317 -389.35122 0 50600 -389.35122 -389.35122 -0.69471768 -0.40979848 -1.2013423 -0.47301229 -389.35122 0 50700 -389.35122 -389.35122 0.011901829 0.021690559 0.028516942 -0.014502016 -389.35122 0 50800 -389.35122 -389.35122 -0.027433916 -0.082522587 -0.02791446 0.0281353 -389.35122 0 50900 -389.35122 -389.35122 2.1774051e-06 7.5629564e-06 -7.3012813e-06 6.2705404e-06 -389.35122 0 51000 -389.35122 -389.35122 9.4866755e-09 -4.6879743e-08 -4.8502259e-08 1.2384203e-07 -389.35122 0 51030 -389.35122 -389.35122 -4.3157006e-08 -4.8143416e-08 -3.2005042e-08 -4.932256e-08 -389.35122 0 Loop time of 0.436593 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35121353 -389.351224467 -389.351224467 Force two-norm initial, final = 0.0335647 9.32213e-11 Force max component initial, final = 0.0220281 5.94119e-11 Final line search alpha, max atom move = 1 5.94119e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37546 | 0.37546 | 0.37546 | 0.0 | 86.00 Neigh | 0.0041244 | 0.0041244 | 0.0041244 | 0.0 | 0.94 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 3.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.12 Other | | 0.04254 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 51030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51030 -389.35355 -389.35355 -14.864683 -17.262201 -11.351597 -15.980251 -389.35355 0 51100 -389.35356 -389.35356 -0.28401863 -0.97781462 -0.66039788 0.7861566 -389.35356 0 51200 -389.35356 -389.35356 -0.89058144 -1.0120977 -0.72076288 -0.93888375 -389.35356 0 51300 -389.35356 -389.35356 -0.057106062 -0.16901878 0.25782661 -0.26012602 -389.35356 0 51400 -389.35356 -389.35356 -0.0081949601 -0.0059853437 -0.012816975 -0.0057825613 -389.35356 0 51500 -389.35356 -389.35356 -1.1175555e-05 -9.3105026e-06 -1.0496276e-05 -1.3719887e-05 -389.35356 0 51600 -389.35356 -389.35356 -4.9129226e-08 5.0437444e-07 4.1439478e-08 -6.9320159e-07 -389.35356 0 51700 -389.35356 -389.35356 1.3693348e-09 -3.2933114e-10 1.688259e-09 2.7490766e-09 -389.35356 0 51800 -389.35356 -389.35356 3.2601156e-09 3.6182571e-09 6.5119682e-09 -3.498786e-10 -389.35356 0 51835 -389.35356 -389.35356 8.8203965e-10 1.354747e-09 2.8910178e-10 1.0022702e-09 -389.35356 0 Loop time of 0.635827 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 = -389.353549486 -389.35355998 -389.35355998 Force two-norm initial, final = 0.0328298 2.55076e-12 Force max component initial, final = 0.0207929 1.63181e-12 Final line search alpha, max atom move = 1 1.63181e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54925 | 0.54925 | 0.54925 | 0.0 | 86.38 Neigh | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 0.39 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 3.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.13 Other | | 0.06291 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 51835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51835 -389.35588 -389.35588 -14.632969 -16.560613 -11.036956 -16.301338 -389.35588 0 51900 -389.35589 -389.35589 0.55061047 1.0940584 -0.31744523 0.87521824 -389.35589 0 52000 -389.35589 -389.35589 0.067861556 0.19428117 -0.023555746 0.032859245 -389.35589 0 52100 -389.35589 -389.35589 0.098212407 0.16686278 0.024108694 0.10366575 -389.35589 0 52200 -389.35589 -389.35589 -0.0281173 -0.027257821 -0.029152116 -0.027941961 -389.35589 0 52300 -389.35589 -389.35589 -2.4296352e-05 -0.00014927158 0.00019166645 -0.00011528392 -389.35589 0 52400 -389.35589 -389.35589 -5.0470752e-07 -1.3516062e-07 -9.8035039e-07 -3.9861155e-07 -389.35589 0 52500 -389.35589 -389.35589 -6.5692415e-09 -5.0735427e-09 -2.7006177e-08 1.2371995e-08 -389.35589 0 52600 -389.35589 -389.35589 1.2068063e-08 -2.6821424e-09 1.4393164e-08 2.4493168e-08 -389.35589 0 52621 -389.35589 -389.35589 -9.3554258e-10 -9.2165471e-10 -7.5708864e-10 -1.1278844e-09 -389.35589 0 Loop time of 0.577054 on 1 procs for 786 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 = -389.355878252 -389.355888257 -389.355888257 Force two-norm initial, final = 0.0322838 2.69796e-12 Force max component initial, final = 0.0199472 1.35852e-12 Final line search alpha, max atom move = 1 1.35852e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50025 | 0.50025 | 0.50025 | 0.0 | 86.69 Neigh | 0.0021355 | 0.0021355 | 0.0021355 | 0.0 | 0.37 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 3.23 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.11 Other | | 0.05523 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 52621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52621 -389.35816 -389.35816 -14.444417 -16.129751 -10.714344 -16.489156 -389.35816 0 52700 -389.35817 -389.35817 -0.15658546 -0.175242 -0.16066431 -0.13385008 -389.35817 0 52793 -389.35817 -389.35817 0.00091187237 -0.012654183 -0.038522714 0.053912514 -389.35817 0 Loop time of 0.118303 on 1 procs for 172 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358161709 -389.358171183 -389.358171183 Force two-norm initial, final = 0.0318528 9.26283e-05 Force max component initial, final = 0.0198605 6.49351e-05 Final line search alpha, max atom move = 1 6.49351e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10076 | 0.10076 | 0.10076 | 0.0 | 85.17 Neigh | 0.0028279 | 0.0028279 | 0.0028279 | 0.0 | 2.39 Comm | 0.0038567 | 0.0038567 | 0.0038567 | 0.0 | 3.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.11 Other | | 0.01071 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 52793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52793 -389.36036 -389.36036 -14.233753 -15.841751 -10.403201 -16.456305 -389.36036 0 52800 -389.36037 -389.36037 -1.4102919 6.3361152 -1.3098768 -9.2571142 -389.36037 0 52900 -389.36037 -389.36037 0.36553752 0.12719323 0.4289512 0.54046813 -389.36037 0 53000 -389.36037 -389.36037 0.10851651 -0.091373538 0.39237232 0.024550759 -389.36037 0 53100 -389.36037 -389.36037 0.19280156 0.25722807 0.11904925 0.20212736 -389.36037 0 53200 -389.36037 -389.36037 0.096384037 0.1052539 0.10750748 0.076390734 -389.36037 0 53300 -389.36037 -389.36037 0.0012800948 0.0013342361 0.0012514807 0.0012545677 -389.36037 0 53400 -389.36037 -389.36037 3.373164e-06 5.337037e-06 5.4790847e-06 -6.9662969e-07 -389.36037 0 53435 -389.36037 -389.36037 3.6261145e-05 4.7533698e-05 1.780225e-05 4.3447486e-05 -389.36037 0 Loop time of 0.504763 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 = -389.360361395 -389.360370313 -389.360370313 Force two-norm initial, final = 0.0313719 8.05115e-08 Force max component initial, final = 0.0198204 5.72496e-08 Final line search alpha, max atom move = 1 5.72496e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4356 | 0.4356 | 0.4356 | 0.0 | 86.30 Neigh | 0.0030041 | 0.0030041 | 0.0030041 | 0.0 | 0.60 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 3.16 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.04942 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 53435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53435 -389.36244 -389.36244 -13.72742 -15.010594 -9.9591257 -16.212539 -389.36244 0 53500 -389.36245 -389.36245 -0.78321126 -0.6729075 -1.0760603 -0.60066604 -389.36245 0 53600 -389.36245 -389.36245 0.012726572 0.012108206 0.018895813 0.0071756979 -389.36245 0 53700 -389.36245 -389.36245 -3.7313887e-05 -0.00032602864 -2.0277751e-05 0.00023436473 -389.36245 0 53800 -389.36245 -389.36245 -9.5596945e-06 -1.4655206e-05 -2.715902e-06 -1.1307976e-05 -389.36245 0 53900 -389.36245 -389.36245 -4.257208e-08 -5.5585789e-08 -3.7791512e-08 -3.4338939e-08 -389.36245 0 53991 -389.36245 -389.36245 -3.2059148e-10 1.8150886e-10 -1.1966405e-09 5.3357253e-11 -389.36245 0 Loop time of 0.411778 on 1 procs for 556 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 = -389.362439902 -389.362447977 -389.362447977 Force two-norm initial, final = 0.0302461 1.95302e-12 Force max component initial, final = 0.0195262 1.44117e-12 Final line search alpha, max atom move = 1 1.44117e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35567 | 0.35567 | 0.35567 | 0.0 | 86.37 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.56 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 3.20 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.12 Other | | 0.04002 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 53991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53991 -389.36436 -389.36436 -13.149402 -14.189003 -9.5137798 -15.745425 -389.36436 0 54000 -389.36437 -389.36437 -0.37419725 -0.54451801 -0.36965733 -0.20841641 -389.36437 0 54100 -389.36437 -389.36437 0.079308155 0.090966291 0.071327065 0.075631108 -389.36437 0 54200 -389.36437 -389.36437 0.03718727 0.032409326 0.044884133 0.034268351 -389.36437 0 54276 -389.36437 -389.36437 0.00086747078 0.00091295784 0.00089719991 0.00079225458 -389.36437 0 Loop time of 0.220953 on 1 procs for 285 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 = -389.364360653 -389.364367879 -389.364367879 Force two-norm initial, final = 0.0289557 2.58538e-06 Force max component initial, final = 0.0189631 1.0995e-06 Final line search alpha, max atom move = 1 1.0995e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18906 | 0.18906 | 0.18906 | 0.0 | 85.57 Neigh | 0.0032206 | 0.0032206 | 0.0032206 | 0.0 | 1.46 Comm | 0.0070171 | 0.0070171 | 0.0070171 | 0.0 | 3.18 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.13 Other | | 0.0213 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 54276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54276 -389.36609 -389.36609 -12.050305 -12.517372 -9.0428813 -14.59066 -389.36609 0 54300 -389.36609 -389.36609 -0.85553413 -0.94195156 -0.85572604 -0.7689248 -389.36609 0 54400 -389.3661 -389.3661 -0.44709203 -0.35752642 -0.5592016 -0.42454807 -389.3661 0 54500 -389.3661 -389.3661 -0.12166913 -0.52403488 0.25767667 -0.098649182 -389.3661 0 54600 -389.3661 -389.3661 -0.096735643 -0.10085398 0.16273727 -0.35209022 -389.3661 0 54700 -389.3661 -389.3661 -0.017040184 -0.0081515357 -0.013310017 -0.029658999 -389.3661 0 54800 -389.3661 -389.3661 -1.3944204e-05 -1.2302559e-05 -1.43425e-05 -1.5187552e-05 -389.3661 0 54900 -389.3661 -389.3661 -4.5386093e-07 -4.8371103e-08 -3.3180363e-07 -9.8140807e-07 -389.3661 0 55000 -389.3661 -389.3661 -2.579687e-09 -3.888746e-09 -9.3062097e-10 -2.9196939e-09 -389.3661 0 55081 -389.3661 -389.3661 -8.3160848e-11 -1.4478768e-09 1.8216239e-09 -6.2322957e-10 -389.3661 0 Loop time of 0.608016 on 1 procs for 805 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 = -389.36608955 -389.366095552 -389.366095552 Force two-norm initial, final = 0.0264622 3.07768e-12 Force max component initial, final = 0.0175719 2.19377e-12 Final line search alpha, max atom move = 1 2.19377e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52612 | 0.52612 | 0.52612 | 0.0 | 86.53 Neigh | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 0.40 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 3.22 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.13 Other | | 0.05897 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 55081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55081 -389.3676 -389.3676 -10.213877 -9.5535254 -8.550838 -12.537267 -389.3676 0 55100 -389.36761 -389.36761 -0.32512228 -5.2513377 1.9928587 2.2831121 -389.36761 0 55200 -389.36761 -389.36761 -0.37695309 -0.14993187 -0.15881572 -0.82211167 -389.36761 0 55300 -389.36761 -389.36761 -0.047373173 -0.046955469 -0.052724922 -0.042439128 -389.36761 0 55400 -389.36761 -389.36761 -0.002206461 -0.016803464 0.018231711 -0.0080476302 -389.36761 0 55500 -389.36761 -389.36761 9.1513274e-05 8.4045288e-05 8.4318271e-05 0.00010617626 -389.36761 0 55600 -389.36761 -389.36761 7.0878497e-08 7.0110784e-08 7.3688197e-08 6.8836511e-08 -389.36761 0 55699 -389.36761 -389.36761 5.7124487e-10 -1.1557886e-08 6.3576399e-09 6.9139806e-09 -389.36761 0 Loop time of 0.480007 on 1 procs for 618 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 = -389.367601464 -389.367605834 -389.367605834 Force two-norm initial, final = 0.02235 1.91406e-11 Force max component initial, final = 0.0150986 1.39189e-11 Final line search alpha, max atom move = 1 1.39189e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41488 | 0.41488 | 0.41488 | 0.0 | 86.43 Neigh | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.44 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 3.18 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.12 Other | | 0.04706 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 55699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55699 -389.36887 -389.36887 -8.358488 -6.66835 -8.0232268 -10.383887 -389.36887 0 55700 -389.36888 -389.36888 0.89788795 2.1881373 1.232755 -0.72722843 -389.36888 0 55800 -389.36888 -389.36888 -0.00019073565 0.0016822881 -0.0017499264 -0.00050456862 -389.36888 0 55872 -389.36888 -389.36888 0.00059365446 0.00058506054 0.00061407513 0.0005818277 -389.36888 0 Loop time of 0.145328 on 1 procs for 173 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 = -389.368874969 -389.368877936 -389.368877936 Force two-norm initial, final = 0.0183487 1.43566e-06 Force max component initial, final = 0.012505 7.39501e-07 Final line search alpha, max atom move = 1 7.39501e-07 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12332 | 0.12332 | 0.12332 | 0.0 | 84.86 Neigh | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 1.45 Comm | 0.0046594 | 0.0046594 | 0.0046594 | 0.0 | 3.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.12 Other | | 0.01504 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 55872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55872 -389.36989 -389.36989 -6.502852 -3.8850176 -7.4645338 -8.1590047 -389.36989 0 55900 -389.36989 -389.36989 -0.050037129 -0.082204675 -0.025514598 -0.042392114 -389.36989 0 56000 -389.36989 -389.36989 0.052162622 0.09306197 0.063336447 8.945062e-05 -389.36989 0 56100 -389.36989 -389.36989 0.0044296609 0.020600088 -0.014078114 0.0067670086 -389.36989 0 56200 -389.36989 -389.36989 0.00010541616 6.626463e-05 4.257434e-05 0.00020740952 -389.36989 0 56300 -389.36989 -389.36989 4.2889362e-07 5.1924807e-07 3.5979512e-07 4.0763766e-07 -389.36989 0 56400 -389.36989 -389.36989 1.6743937e-08 9.8018257e-08 2.806169e-08 -7.5848134e-08 -389.36989 0 56500 -389.36989 -389.36989 6.2406652e-09 1.0898099e-08 1.8549159e-09 5.9689804e-09 -389.36989 0 56513 -389.36989 -389.36989 -6.6671462e-09 5.0883163e-10 -4.7873631e-10 -2.0031534e-08 -389.36989 0 Loop time of 0.492049 on 1 procs for 641 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 = -389.369890592 -389.369892414 -389.369892414 Force two-norm initial, final = 0.014593 2.60109e-11 Force max component initial, final = 0.00982549 2.4123e-11 Final line search alpha, max atom move = 1 2.4123e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42533 | 0.42533 | 0.42533 | 0.0 | 86.44 Neigh | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.37 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Other | | 0.04817 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 56513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56513 -389.37063 -389.37063 -4.6480351 -1.2004028 -6.871638 -5.8720646 -389.37063 0 56600 -389.37063 -389.37063 0.00047811753 0.0017927961 6.6618656e-05 -0.00042506214 -389.37063 0 56700 -389.37063 -389.37063 -0.00024898766 -0.00038952611 -0.00019302274 -0.00016441412 -389.37063 0 56800 -389.37063 -389.37063 1.0028274e-06 8.3698372e-07 1.0806818e-06 1.0908166e-06 -389.37063 0 56900 -389.37063 -389.37063 -4.1366092e-09 4.9049219e-09 -2.4523519e-08 7.2087696e-09 -389.37063 0 56997 -389.37063 -389.37063 6.2894387e-09 1.2156161e-08 5.9521875e-09 7.5996725e-10 -389.37063 0 Loop time of 0.371398 on 1 procs for 484 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 = -389.370630291 -389.370631242 -389.370631242 Force two-norm initial, final = 0.0112968 1.73732e-11 Force max component initial, final = 0.00827507 1.46387e-11 Final line search alpha, max atom move = 1 1.46387e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32139 | 0.32139 | 0.32139 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01213 | 0.01213 | 0.01213 | 0.0 | 3.27 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03736 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 56997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56997 -389.37108 -389.37108 -2.7973669 1.3869253 -6.2453594 -3.5336666 -389.37108 0 57000 -389.37108 -389.37108 4.546222 2.205696 6.6797131 4.7532569 -389.37108 0 57100 -389.37108 -389.37108 0.015296445 0.015355491 0.016012425 0.014521418 -389.37108 0 57200 -389.37108 -389.37108 0.0035514798 0.0091960153 -0.0041429781 0.0056014023 -389.37108 0 57290 -389.37108 -389.37108 0.002617802 0.0037628339 0.0010498397 0.0030407324 -389.37108 0 Loop time of 0.220615 on 1 procs for 293 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 = -389.371077516 -389.371077882 -389.371077882 Force two-norm initial, final = 0.00894372 6.00627e-06 Force max component initial, final = 0.00752081 4.53124e-06 Final line search alpha, max atom move = 1 4.53124e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19098 | 0.19098 | 0.19098 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006634 | 0.006634 | 0.006634 | 0.0 | 3.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.12 Other | | 0.02267 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 57290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57290 -389.37122 -389.37122 -0.88173515 4.0264144 -5.5673955 -1.1042244 -389.37122 0 57300 -389.37122 -389.37122 0.30151163 0.33732167 0.28803816 0.27917506 -389.37122 0 57400 -389.37122 -389.37122 0.00049669639 0.00049443713 0.00032883349 0.00066681856 -389.37122 0 57500 -389.37122 -389.37122 -3.9108532e-08 -8.2553707e-07 7.1477203e-07 -6.5605552e-09 -389.37122 0 57600 -389.37122 -389.37122 -6.4016388e-09 -1.8164614e-08 -1.9640074e-08 1.8599772e-08 -389.37122 0 57630 -389.37122 -389.37122 7.3866197e-09 -2.117346e-09 9.8619915e-09 1.4415214e-08 -389.37122 0 Loop time of 0.25308 on 1 procs for 340 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 = -389.371217059 -389.371217139 -389.371217139 Force two-norm initial, final = 0.00839477 4.37933e-11 Force max component initial, final = 0.00670435 1.7359e-11 Final line search alpha, max atom move = 1 1.7359e-11 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21995 | 0.21995 | 0.21995 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075688 | 0.0075688 | 0.0075688 | 0.0 | 2.99 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.12 Other | | 0.02519 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 57630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57630 -389.37099 -389.37099 0.72147258 -6.0737271 7.3656473 0.8724975 -389.37099 0 57700 -389.37099 -389.37099 0.043249892 0.1062253 -0.019324853 0.042849226 -389.37099 0 57800 -389.37099 -389.37099 0.0037805764 0.0057643048 0.0018609319 0.0037164925 -389.37099 0 57900 -389.37099 -389.37099 0.0019834041 0.00014950387 0.0038798089 0.0019208995 -389.37099 0 58000 -389.37099 -389.37099 0.00083876854 0.00086097043 0.00088736333 0.00076797186 -389.37099 0 58100 -389.37099 -389.37099 1.3791799e-08 1.484685e-07 -1.6501216e-08 -9.0591889e-08 -389.37099 0 58148 -389.37099 -389.37099 -1.6906322e-09 -8.0190769e-09 -2.5398586e-09 5.4870389e-09 -389.37099 0 Loop time of 0.39999 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370992844 -389.370992962 -389.370992962 Force two-norm initial, final = 0.0115566 1.40428e-11 Force max component initial, final = 0.00886982 9.65681e-12 Final line search alpha, max atom move = 1 9.65681e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3466 | 0.3466 | 0.3466 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012409 | 0.012409 | 0.012409 | 0.0 | 3.10 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.12 Other | | 0.0404 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 58148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58148 -389.37032 -389.37032 2.1531452 -4.0555987 7.9301459 2.5848884 -389.37032 0 58200 -389.37032 -389.37032 -0.011417217 -0.010010827 -0.011783784 -0.012457039 -389.37032 0 58300 -389.37032 -389.37032 -0.00015079157 -0.00023623502 -3.0818911e-05 -0.00018532077 -389.37032 0 58400 -389.37032 -389.37032 -4.9348781e-07 -4.9173693e-07 -4.3346674e-07 -5.5525974e-07 -389.37032 0 58500 -389.37032 -389.37032 -1.7168609e-09 8.3332515e-09 -1.6077422e-09 -1.1876092e-08 -389.37032 0 58540 -389.37032 -389.37032 -7.0131434e-08 -6.840466e-08 -6.3574449e-08 -7.8415193e-08 -389.37032 0 Loop time of 0.301181 on 1 procs for 392 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 = -389.370318815 -389.370319122 -389.370319122 Force two-norm initial, final = 0.0112802 1.47298e-10 Force max component initial, final = 0.00954961 9.44289e-11 Final line search alpha, max atom move = 1 9.44289e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26254 | 0.26254 | 0.26254 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088944 | 0.0088944 | 0.0088944 | 0.0 | 2.95 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.12 Other | | 0.02932 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 58540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58540 -389.36921 -389.36921 3.4814314 -2.1744593 8.4538026 4.1649508 -389.36921 0 58600 -389.36921 -389.36921 -0.16379593 -0.14939108 -0.15584283 -0.18615388 -389.36921 0 58700 -389.36921 -389.36921 1.3941085e-05 6.662336e-05 5.2985097e-05 -7.7785201e-05 -389.36921 0 58800 -389.36921 -389.36921 1.1889354e-05 1.2804191e-05 1.2485988e-05 1.0377882e-05 -389.36921 0 58900 -389.36921 -389.36921 -1.6874358e-08 -1.6506648e-08 -1.5758491e-08 -1.8357935e-08 -389.36921 0 58955 -389.36921 -389.36921 6.8193056e-09 1.0169988e-08 6.225444e-09 4.0624853e-09 -389.36921 0 Loop time of 0.324685 on 1 procs for 415 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 = -389.369208985 -389.369209669 -389.369209669 Force two-norm initial, final = 0.0119326 1.6897e-11 Force max component initial, final = 0.0101802 1.22471e-11 Final line search alpha, max atom move = 1 1.22471e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28329 | 0.28329 | 0.28329 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094609 | 0.0094609 | 0.0094609 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.12 Other | | 0.03141 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 58955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58955 -389.36768 -389.36768 4.7169024 -0.41928187 8.9440283 5.6259609 -389.36768 0 59000 -389.36768 -389.36768 0.028049126 0.029974318 -0.12051675 0.17468981 -389.36768 0 59100 -389.36768 -389.36768 0.0035147595 0.0035188242 0.0061782099 0.00084724454 -389.36768 0 59200 -389.36768 -389.36768 0.0030092045 0.0041276675 0.0031498624 0.0017500836 -389.36768 0 59300 -389.36768 -389.36768 0.00028862976 -0.00029608658 0.00083086195 0.00033111391 -389.36768 0 59400 -389.36768 -389.36768 1.4829064e-08 8.490496e-09 3.2719273e-08 3.2774243e-09 -389.36768 0 59500 -389.36768 -389.36768 2.0538125e-08 2.2971609e-08 1.6145143e-08 2.2497622e-08 -389.36768 0 59554 -389.36768 -389.36768 -6.9127619e-09 -1.094036e-08 -1.1249863e-08 1.4519376e-09 -389.36768 0 Loop time of 0.474706 on 1 procs for 599 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 = -389.367677294 -389.367678517 -389.367678517 Force two-norm initial, final = 0.0132255 1.94593e-11 Force max component initial, final = 0.0107706 1.35474e-11 Final line search alpha, max atom move = 1 1.35474e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41319 | 0.41319 | 0.41319 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014007 | 0.014007 | 0.014007 | 0.0 | 2.95 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04678 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 59554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59554 -389.36574 -389.36574 5.9498588 1.4014398 9.4199086 7.028228 -389.36574 0 59600 -389.36574 -389.36574 0.083626126 0.077432383 0.087666375 0.08577962 -389.36574 0 Loop time of 0.0364158 on 1 procs for 46 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 = -389.365738417 -389.36574032 -389.36574032 Force two-norm initial, final = 0.0149561 0.000229639 Force max component initial, final = 0.0113438 0.000105571 Final line search alpha, max atom move = 1 0.000105571 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031188 | 0.031188 | 0.031188 | 0.0 | 85.64 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 1.95 Comm | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.13 Other | | 0.003386 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 59600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59600 -389.36341 -389.36341 6.7695383 2.4033598 9.9731231 7.932132 -389.36341 0 59700 -389.36341 -389.36341 0.12576259 0.11425376 0.15287572 0.1101583 -389.36341 0 59800 -389.36341 -389.36341 -3.9143749e-05 -8.5328e-05 5.42326e-05 -8.6335848e-05 -389.36341 0 59900 -389.36341 -389.36341 2.1961491e-06 4.3613299e-07 3.0309961e-06 3.1213183e-06 -389.36341 0 60000 -389.36341 -389.36341 -4.8738987e-09 4.4408766e-09 -4.3252313e-09 -1.4737341e-08 -389.36341 0 60100 -389.36341 -389.36341 3.4522862e-09 2.4696527e-09 1.6702743e-09 6.2169316e-09 -389.36341 0 60142 -389.36341 -389.36341 -2.338106e-09 -3.0229858e-09 1.7555511e-10 -4.1668872e-09 -389.36341 0 Loop time of 0.412937 on 1 procs for 542 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 = -389.363409664 -389.363412331 -389.363412331 Force two-norm initial, final = 0.0164858 9.8672e-12 Force max component initial, final = 0.0120101 5.01798e-12 Final line search alpha, max atom move = 1 5.01798e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35775 | 0.35775 | 0.35775 | 0.0 | 86.64 Neigh | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.26 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 2.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.12 Other | | 0.04119 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 60142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60142 -389.36072 -389.36072 6.6180172 1.7785895 10.340146 7.7353157 -389.36072 0 60200 -389.36072 -389.36072 -0.35312169 -0.33404081 -0.39349854 -0.33182572 -389.36072 0 60300 -389.36072 -389.36072 -2.8106897e-05 -0.0003587293 -1.107537e-06 0.00027551615 -389.36072 0 60400 -389.36072 -389.36072 -2.6437477e-06 -1.4428298e-05 -5.7927359e-06 1.2289791e-05 -389.36072 0 60467 -389.36072 -389.36072 3.7380435e-08 -1.0529883e-06 1.213818e-06 -4.8688477e-08 -389.36072 0 Loop time of 0.240155 on 1 procs for 325 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 = -389.360719346 -389.360722263 -389.360722263 Force two-norm initial, final = 0.0167061 2.48315e-09 Force max component initial, final = 0.0124522 1.46176e-09 Final line search alpha, max atom move = 1 1.46176e-09 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20941 | 0.20941 | 0.20941 | 0.0 | 87.20 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.29 Comm | 0.0070603 | 0.0070603 | 0.0070603 | 0.0 | 2.94 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.12 Other | | 0.02263 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 60467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60467 -389.3577 -389.3577 6.5708019 1.3558137 10.787862 7.5687303 -389.3577 0 60500 -389.3577 -389.3577 -0.00079701971 -0.0093878326 -0.0054563836 0.012453157 -389.3577 0 60600 -389.3577 -389.3577 0.0018836231 0.0013414735 0.0031881582 0.0011212376 -389.3577 0 60700 -389.3577 -389.3577 -9.999226e-06 -8.6341365e-06 -1.3116492e-05 -8.2470495e-06 -389.3577 0 60800 -389.3577 -389.3577 -2.4343696e-09 1.5189045e-08 2.5599984e-08 -4.8092137e-08 -389.3577 0 60900 -389.3577 -389.3577 -4.7445702e-08 -5.7840203e-08 -3.2110477e-08 -5.2386425e-08 -389.3577 0 60999 -389.3577 -389.3577 -8.0382585e-09 -8.598279e-09 -6.6252113e-09 -8.8912851e-09 -389.3577 0 Loop time of 0.419219 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357698978 -389.35770225 -389.35770225 Force two-norm initial, final = 0.0170894 1.91509e-11 Force max component initial, final = 0.0129915 1.07076e-11 Final line search alpha, max atom move = 1 1.07076e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36456 | 0.36456 | 0.36456 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01245 | 0.01245 | 0.01245 | 0.0 | 2.97 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.04159 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 60999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60999 -389.35438 -389.35438 6.4825158 0.89636651 11.21306 7.3381208 -389.35438 0 61000 -389.35438 -389.35438 -3.3743245 -6.8649044 -0.59105827 -2.6670107 -389.35438 0 61100 -389.35439 -389.35439 -0.001757517 -0.027810405 0.0051053108 0.017432543 -389.35439 0 61200 -389.35439 -389.35439 -1.5210069e-05 -4.0943678e-06 -4.0969101e-05 -5.6673648e-07 -389.35439 0 61300 -389.35439 -389.35439 -8.0285476e-07 -2.6250156e-07 -1.8808916e-06 -2.6517111e-07 -389.35439 0 61400 -389.35439 -389.35439 -3.0864203e-07 -2.8407367e-07 -3.269867e-07 -3.1486573e-07 -389.35439 0 61500 -389.35439 -389.35439 6.8313975e-09 5.513897e-08 3.3295424e-08 -6.7940202e-08 -389.35439 0 61599 -389.35439 -389.35439 -1.7436422e-09 -6.3823455e-09 -1.2849536e-09 2.4363726e-09 -389.35439 0 Loop time of 0.448995 on 1 procs for 600 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 = -389.354381412 -389.354385031 -389.354385031 Force two-norm initial, final = 0.0174346 1.20209e-11 Force max component initial, final = 0.0135037 7.68631e-12 Final line search alpha, max atom move = 1 7.68631e-12 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39211 | 0.39211 | 0.39211 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 2.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12 Other | | 0.0431 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 61599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61599 -389.3508 -389.3508 6.1816958 -0.026612625 11.591896 6.9798037 -389.3508 0 61600 -389.3508 -389.3508 -4.0391506 -7.6999734 -1.0297223 -3.387756 -389.3508 0 61700 -389.35081 -389.35081 0.0017629029 0.0024649143 0.01619692 -0.013373125 -389.35081 0 61800 -389.35081 -389.35081 0.001951959 0.0022713019 0.0020351368 0.0015494382 -389.35081 0 61900 -389.35081 -389.35081 4.26451e-07 6.3550718e-07 1.3969368e-06 -7.5309094e-07 -389.35081 0 62000 -389.35081 -389.35081 -4.6165363e-07 1.9572649e-06 -3.0218349e-06 -3.2039089e-07 -389.35081 0 62091 -389.35081 -389.35081 -1.7950081e-08 -5.3893606e-08 4.8403012e-09 -4.7969386e-09 -389.35081 0 Loop time of 0.383853 on 1 procs for 492 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 = -389.350801677 -389.350805597 -389.350805597 Force two-norm initial, final = 0.0176713 6.74297e-11 Force max component initial, final = 0.0139601 6.49052e-11 Final line search alpha, max atom move = 1 6.49052e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33499 | 0.33499 | 0.33499 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011276 | 0.011276 | 0.011276 | 0.0 | 2.94 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.13 Other | | 0.03701 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 62091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62091 -389.347 -389.347 5.952537 -0.72738071 11.962673 6.6223185 -389.347 0 62100 -389.347 -389.347 -0.091245536 0.17343725 -0.035281268 -0.41189259 -389.347 0 62200 -389.347 -389.347 -0.00069427406 -0.0010990366 -0.0010589193 7.5133702e-05 -389.347 0 62245 -389.347 -389.347 0.00090135954 0.00071335333 0.001187795 0.00080293031 -389.347 0 Loop time of 0.12263 on 1 procs for 154 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 = -389.346996263 -389.347000484 -389.347000484 Force two-norm initial, final = 0.0179742 2.03109e-06 Force max component initial, final = 0.0144068 1.43048e-06 Final line search alpha, max atom move = 1 1.43048e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10674 | 0.10674 | 0.10674 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00367 | 0.00367 | 0.00367 | 0.0 | 2.99 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.11 Other | | 0.01205 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 62245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62245 -389.343 -389.343 5.8556842 -1.0829802 12.341031 6.3090019 -389.343 0 62300 -389.34301 -389.34301 0.012951542 0.045037858 -0.020898934 0.014715703 -389.34301 0 62400 -389.34301 -389.34301 0.00016409261 0.00028367393 2.5907923e-05 0.00018269598 -389.34301 0 62500 -389.34301 -389.34301 3.4884992e-08 -2.0730844e-07 2.7494458e-06 -2.4374824e-06 -389.34301 0 62600 -389.34301 -389.34301 6.7822508e-10 -2.6078024e-08 4.9837095e-08 -2.1724396e-08 -389.34301 0 62611 -389.34301 -389.34301 2.2179426e-08 7.1329927e-08 2.6795942e-08 -3.158759e-08 -389.34301 0 Loop time of 0.270775 on 1 procs for 366 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 = -389.343001896 -389.343006432 -389.343006432 Force two-norm initial, final = 0.0183307 1.00169e-10 Force max component initial, final = 0.0148626 8.5906e-11 Final line search alpha, max atom move = 1 8.5906e-11 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23559 | 0.23559 | 0.23559 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080984 | 0.0080984 | 0.0080984 | 0.0 | 2.99 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.12 Other | | 0.02669 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 62611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62611 -389.33886 -389.33886 5.906191 -1.0323796 12.721403 6.0295493 -389.33886 0 62700 -389.33886 -389.33886 0.0007492508 0.018755606 -0.049092412 0.032584559 -389.33886 0 62800 -389.33886 -389.33886 -0.0024070537 0.0056496318 -0.0066080002 -0.0062627926 -389.33886 0 62900 -389.33886 -389.33886 0.0012677149 0.0015038629 0.0011333933 0.0011658887 -389.33886 0 63000 -389.33886 -389.33886 -8.0923983e-06 -8.3655268e-06 -8.2234376e-06 -7.6882306e-06 -389.33886 0 63100 -389.33886 -389.33886 -7.3997656e-09 9.0305778e-09 -1.2556304e-08 -1.8673571e-08 -389.33886 0 63174 -389.33886 -389.33886 2.380222e-09 1.3355467e-09 1.7293784e-09 4.075741e-09 -389.33886 0 Loop time of 0.418386 on 1 procs for 563 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 = -389.338855302 -389.338860154 -389.338860154 Force two-norm initial, final = 0.0186893 9.64997e-12 Force max component initial, final = 0.0153209 4.90859e-12 Final line search alpha, max atom move = 1 4.90859e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36519 | 0.36519 | 0.36519 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012198 | 0.012198 | 0.012198 | 0.0 | 2.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.0404 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 63174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63174 -389.33459 -389.33459 6.119202 -0.53375005 13.112418 5.7789377 -389.33459 0 63200 -389.3346 -389.3346 0.19104262 -0.24556582 0.73167341 0.087020261 -389.3346 0 63300 -389.3346 -389.3346 0.00052716349 0.006713447 -0.014887545 0.0097555884 -389.3346 0 63400 -389.3346 -389.3346 -0.00018984113 -0.00021758489 -0.00013183747 -0.00022010104 -389.3346 0 63500 -389.3346 -389.3346 8.3537013e-07 1.767911e-06 4.7264638e-07 2.6555296e-07 -389.3346 0 63600 -389.3346 -389.3346 -2.6093834e-08 -2.4990005e-08 -2.4739215e-08 -2.8552282e-08 -389.3346 0 63634 -389.3346 -389.3346 1.8874447e-08 2.1661204e-08 2.1761912e-08 1.3200226e-08 -389.3346 0 Loop time of 0.352849 on 1 procs for 460 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 = -389.334592605 -389.334597767 -389.334597767 Force two-norm initial, final = 0.0190535 4.10576e-11 Force max component initial, final = 0.015792 2.6209e-11 Final line search alpha, max atom move = 1 2.6209e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30623 | 0.30623 | 0.30623 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010922 | 0.010922 | 0.010922 | 0.0 | 3.10 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.11 Other | | 0.0352 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 63634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63634 -389.33025 -389.33025 6.4903251 0.43768972 13.507532 5.5257538 -389.33025 0 63700 -389.33025 -389.33025 -0.013685457 -0.008675172 -0.25730001 0.22491881 -389.33025 0 63800 -389.33025 -389.33025 0.28478653 0.29008352 0.31158176 0.25269432 -389.33025 0 63900 -389.33025 -389.33025 0.0083721656 -0.022945953 0.13146312 -0.083400672 -389.33025 0 64000 -389.33025 -389.33025 -0.041661058 -0.12054527 0.022676381 -0.027114282 -389.33025 0 64100 -389.33025 -389.33025 -0.00035136002 5.7677851e-05 -0.00038410752 -0.00072765039 -389.33025 0 64200 -389.33025 -389.33025 -1.9703037e-08 -5.1696465e-07 -3.1081022e-07 7.6866576e-07 -389.33025 0 64300 -389.33025 -389.33025 -2.9367803e-10 -3.9050392e-08 4.2271823e-09 3.3942175e-08 -389.33025 0 64400 -389.33025 -389.33025 5.7569995e-09 1.0542235e-08 -6.6843946e-09 1.3413158e-08 -389.33025 0 64479 -389.33025 -389.33025 -5.9659975e-10 -3.2716519e-10 -3.4407056e-10 -1.1185635e-09 -389.33025 0 Loop time of 0.626663 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3302495 -389.330254989 -389.330254989 Force two-norm initial, final = 0.0194612 1.89755e-12 Force max component initial, final = 0.016268 1.34717e-12 Final line search alpha, max atom move = 1 1.34717e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54672 | 0.54672 | 0.54672 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 2.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.06043 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 64479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64479 -389.32586 -389.32586 7.0075445 1.8974987 13.90293 5.2222053 -389.32586 0 64500 -389.32587 -389.32587 -1.9255068 -2.6157921 -2.5589272 -0.60180121 -389.32587 0 64600 -389.32587 -389.32587 -0.0017189778 -0.0017129412 -0.001565524 -0.0018784683 -389.32587 0 64700 -389.32587 -389.32587 8.3469825e-07 5.0709523e-05 -2.1642025e-05 -2.6563404e-05 -389.32587 0 64800 -389.32587 -389.32587 -7.9254637e-09 6.9740582e-10 -5.404782e-09 -1.9069015e-08 -389.32587 0 64900 -389.32587 -389.32587 2.7023388e-08 -5.5263499e-08 5.2735275e-08 8.359839e-08 -389.32587 0 64942 -389.32587 -389.32587 -3.3312519e-09 1.3295747e-09 -1.3379185e-09 -9.9854119e-09 -389.32587 0 Loop time of 0.354654 on 1 procs for 463 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 = -389.325861845 -389.325867675 -389.325867675 Force two-norm initial, final = 0.0199911 1.42581e-11 Force max component initial, final = 0.0167444 1.20263e-11 Final line search alpha, max atom move = 1 1.20263e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30838 | 0.30838 | 0.30838 | 0.0 | 86.95 Neigh | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.25 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 2.98 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.13 Other | | 0.03426 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 64942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64942 -389.32146 -389.32146 7.1702102 2.652183 14.178936 4.6795118 -389.32146 0 65000 -389.32147 -389.32147 -0.1535812 -0.15798789 -0.17889227 -0.12386344 -389.32147 0 65100 -389.32147 -389.32147 -0.0039144297 0.015908144 0.0051366301 -0.032788063 -389.32147 0 65188 -389.32147 -389.32147 0.0057642147 0.0066284848 0.0051807112 0.0054834481 -389.32147 0 Loop time of 0.178114 on 1 procs for 246 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 = -389.321463046 -389.321469045 -389.321469045 Force two-norm initial, final = 0.0202753 1.2312e-05 Force max component initial, final = 0.017077 7.98339e-06 Final line search alpha, max atom move = 1 7.98339e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15427 | 0.15427 | 0.15427 | 0.0 | 86.61 Neigh | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.83 Comm | 0.0053308 | 0.0053308 | 0.0053308 | 0.0 | 2.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.12 Other | | 0.01679 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 65188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65188 -389.31708 -389.31708 6.8928178 2.4932313 14.324143 3.8610792 -389.31708 0 65200 -389.31708 -389.31708 0.061434372 0.043098614 -0.75096642 0.89217092 -389.31708 0 65300 -389.31708 -389.31708 0.071383924 0.10318371 0.10515059 0.0058174701 -389.31708 0 65400 -389.31708 -389.31708 0.008132805 0.0073065576 -0.0044879813 0.021579839 -389.31708 0 65500 -389.31708 -389.31708 -0.00063288613 -0.0069226651 -0.011005428 0.016029435 -389.31708 0 65570 -389.31708 -389.31708 -1.6276537e-06 -0.00021382414 -1.8608552e-05 0.00022754973 -389.31708 0 Loop time of 0.294326 on 1 procs for 382 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 = -389.3170759 -389.317081865 -389.317081865 Force two-norm initial, final = 0.0201592 5.78079e-07 Force max component initial, final = 0.0172521 2.74065e-07 Final line search alpha, max atom move = 1 2.74065e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25562 | 0.25562 | 0.25562 | 0.0 | 86.85 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.25 Comm | 0.0087769 | 0.0087769 | 0.0087769 | 0.0 | 2.98 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.14 Other | | 0.02874 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65570 -389.31272 -389.31272 6.9068738 3.0027465 14.490955 3.2269201 -389.31272 0 65600 -389.31273 -389.31273 -0.083437091 -0.08884527 -0.63956637 0.47810037 -389.31273 0 65700 -389.31273 -389.31273 -0.020222361 -0.012394779 -0.0260421 -0.022230203 -389.31273 0 65800 -389.31273 -389.31273 2.5888755e-05 2.7439502e-05 2.3367074e-05 2.6859688e-05 -389.31273 0 65852 -389.31273 -389.31273 7.6269984e-08 3.7014838e-08 -2.1300107e-07 4.0479619e-07 -389.31273 0 Loop time of 0.214657 on 1 procs for 282 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 = -389.312719339 -389.312725335 -389.312725335 Force two-norm initial, final = 0.0202977 8.37073e-10 Force max component initial, final = 0.0174532 4.8755e-10 Final line search alpha, max atom move = 1 4.8755e-10 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18682 | 0.18682 | 0.18682 | 0.0 | 87.03 Neigh | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.45 Comm | 0.0063584 | 0.0063584 | 0.0063584 | 0.0 | 2.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.12 Other | | 0.02021 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65852 -389.30841 -389.30841 7.2537418 4.2327985 14.70862 2.8198068 -389.30841 0 65900 -389.30842 -389.30842 -0.0053093275 -0.051653579 0.055439464 -0.019713867 -389.30842 0 66000 -389.30842 -389.30842 0.011012572 0.025673438 -0.013340972 0.020705249 -389.30842 0 66100 -389.30842 -389.30842 0.0010180595 0.00072202025 0.0011351218 0.0011970364 -389.30842 0 66200 -389.30842 -389.30842 -7.0153482e-05 0.00010539363 -0.00018451604 -0.00013133803 -389.30842 0 66300 -389.30842 -389.30842 7.4867047e-08 1.2155187e-07 -6.4705746e-09 1.0951985e-07 -389.30842 0 66400 -389.30842 -389.30842 1.3400933e-09 2.3571642e-09 1.7121654e-09 -4.9049706e-11 -389.30842 0 66441 -389.30842 -389.30842 -3.1201246e-09 -2.8928813e-09 -3.1802e-09 -3.2872924e-09 -389.30842 0 Loop time of 0.452735 on 1 procs for 589 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 = -389.308411475 -389.308417579 -389.308417579 Force two-norm initial, final = 0.02079 8.64984e-12 Force max component initial, final = 0.0177155 3.95938e-12 Final line search alpha, max atom move = 1 3.95938e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39276 | 0.39276 | 0.39276 | 0.0 | 86.75 Neigh | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.31 Comm | 0.013384 | 0.013384 | 0.013384 | 0.0 | 2.96 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04454 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 66441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66441 -389.30417 -389.30417 7.9160691 6.1585821 14.962082 2.6275436 -389.30417 0 66500 -389.30418 -389.30418 0.097518095 0.11087634 0.057561007 0.12411694 -389.30418 0 66518 -389.30418 -389.30418 -0.011815107 -0.0078019396 -0.029627839 0.0019844575 -389.30418 0 Loop time of 0.066592 on 1 procs for 77 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304169271 -389.304175566 -389.304175566 Force two-norm initial, final = 0.021747 3.86466e-05 Force max component initial, final = 0.018021 3.56852e-05 Final line search alpha, max atom move = 1 3.56852e-05 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055998 | 0.055998 | 0.055998 | 0.0 | 84.09 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 3.20 Comm | 0.002032 | 0.002032 | 0.002032 | 0.0 | 3.05 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.11 Other | | 0.006341 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 66518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66518 -389.30001 -389.30001 8.8674205 8.7378013 15.218565 2.6458955 -389.30001 0 66600 -389.30002 -389.30002 -0.0026680061 -0.0097346555 0.0012600573 0.00047057983 -389.30002 0 66700 -389.30002 -389.30002 5.9879145e-05 5.9502068e-05 7.1690839e-05 4.8444528e-05 -389.30002 0 66800 -389.30002 -389.30002 1.162566e-07 1.3472099e-07 1.9649517e-07 1.7553635e-08 -389.30002 0 66900 -389.30002 -389.30002 -1.1436296e-08 8.4885541e-09 -1.524274e-08 -2.7554703e-08 -389.30002 0 66992 -389.30002 -389.30002 -2.2338499e-10 6.8763791e-11 8.7592497e-10 -1.6148437e-09 -389.30002 0 Loop time of 0.356007 on 1 procs for 474 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 = -389.300008585 -389.300015168 -389.300015168 Force two-norm initial, final = 0.0233029 4.50206e-12 Force max component initial, final = 0.0183302 1.94505e-12 Final line search alpha, max atom move = 1 1.94505e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30938 | 0.30938 | 0.30938 | 0.0 | 86.90 Neigh | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 0.60 Comm | 0.010445 | 0.010445 | 0.010445 | 0.0 | 2.93 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.11 Other | | 0.03359 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 66992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66992 -389.29594 -389.29594 10.124227 11.940381 15.57013 2.8621694 -389.29594 0 67000 -389.29595 -389.29595 -4.2220672 -3.0071322 -4.3771806 -5.2818887 -389.29595 0 67100 -389.29595 -389.29595 0.00065325767 0.00070245439 -0.0014950582 0.0027523769 -389.29595 0 67200 -389.29595 -389.29595 4.48954e-05 -0.00050484111 0.00029825086 0.00034127645 -389.29595 0 67300 -389.29595 -389.29595 -1.8887505e-05 -2.5263429e-05 -3.9213504e-05 7.8144179e-06 -389.29595 0 67302 -389.29595 -389.29595 -9.0408961e-07 4.5730563e-07 4.9950873e-06 -8.1646617e-06 -389.29595 0 Loop time of 0.227748 on 1 procs for 310 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 = -389.295944296 -389.295951271 -389.295951271 Force two-norm initial, final = 0.0256938 2.12509e-08 Force max component initial, final = 0.0187539 9.83435e-09 Final line search alpha, max atom move = 1 9.83435e-09 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19684 | 0.19684 | 0.19684 | 0.0 | 86.43 Neigh | 0.0025988 | 0.0025988 | 0.0025988 | 0.0 | 1.14 Comm | 0.0071402 | 0.0071402 | 0.0071402 | 0.0 | 3.14 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.12 Other | | 0.02083 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 67302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67302 -389.29199 -389.29199 11.625174 15.667327 15.931724 3.2764696 -389.29199 0 67400 -389.292 -389.292 -0.0061254551 -0.074410267 0.043283733 0.012750168 -389.292 0 67500 -389.292 -389.292 0.045495939 0.055393497 0.03818002 0.042914301 -389.292 0 67600 -389.292 -389.292 -0.025438174 -0.0082404384 -0.041721667 -0.026352416 -389.292 0 67700 -389.292 -389.292 -7.3826124e-06 7.3271577e-05 3.1151778e-05 -0.00012657119 -389.292 0 67800 -389.292 -389.292 4.743815e-08 5.0400129e-08 5.4606003e-08 3.7308317e-08 -389.292 0 67818 -389.292 -389.292 -3.3771396e-10 -5.3896878e-09 1.5842043e-10 4.2181255e-09 -389.292 0 Loop time of 0.398115 on 1 procs for 516 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 = -389.291990505 -389.291997998 -389.291997998 Force two-norm initial, final = 0.0288801 1.94211e-11 Force max component initial, final = 0.0191897 6.49184e-12 Final line search alpha, max atom move = 1 6.49184e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34393 | 0.34393 | 0.34393 | 0.0 | 86.39 Neigh | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 0.87 Comm | 0.011762 | 0.011762 | 0.011762 | 0.0 | 2.95 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.12 Other | | 0.03836 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15451 ave 15451 max 15451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15451 Ave neighs/atom = 133.198 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 : 67818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67818 -389.28816 -389.28816 13.295984 19.783848 16.280111 3.8239932 -389.28816 0 67900 -389.28817 -389.28817 -0.5400165 -0.68742608 -0.35294748 -0.57967595 -389.28817 0 68000 -389.28817 -389.28817 -0.046631387 -0.15819937 -0.018082315 0.036387528 -389.28817 0 68100 -389.28817 -389.28817 -0.041876172 -0.044650001 -0.034086107 -0.046892408 -389.28817 0 68200 -389.28817 -389.28817 0.00016000346 -0.0041708871 0.0043983783 0.00025251918 -389.28817 0 68300 -389.28817 -389.28817 -6.6923848e-08 5.5142936e-07 -1.1863481e-07 -6.3356609e-07 -389.28817 0 68400 -389.28817 -389.28817 1.5212311e-09 -7.777868e-11 -8.9796808e-11 4.7312687e-09 -389.28817 0 68500 -389.28817 -389.28817 3.9562787e-09 -1.2611071e-09 1.3041529e-08 8.8414255e-11 -389.28817 0 68579 -389.28817 -389.28817 5.4408308e-09 1.3113656e-08 3.913938e-09 -7.0510196e-10 -389.28817 0 Loop time of 0.580329 on 1 procs for 761 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 = -389.288160824 -389.288168942 -389.288168942 Force two-norm initial, final = 0.0327505 1.66296e-11 Force max component initial, final = 0.0238299 1.57955e-11 Final line search alpha, max atom move = 1 1.57955e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50068 | 0.50068 | 0.50068 | 0.0 | 86.27 Neigh | 0.00406 | 0.00406 | 0.00406 | 0.0 | 0.70 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 2.96 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.12 Other | | 0.05753 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15451 ave 15451 max 15451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15451 Ave neighs/atom = 133.198 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 : 68579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68579 -389.28447 -389.28447 14.961039 24.064211 16.455795 4.3631114 -389.28447 0 68600 -389.28448 -389.28448 -0.066319299 -0.25710614 -0.5366609 0.59480915 -389.28448 0 68700 -389.28448 -389.28448 -0.014345691 -0.016116724 0.067376326 -0.094296674 -389.28448 0 68800 -389.28448 -389.28448 0.00040294027 0.00051784909 0.00015193412 0.0005390376 -389.28448 0 68900 -389.28448 -389.28448 -1.8226479e-06 4.8199059e-05 -1.4475426e-05 -3.9191577e-05 -389.28448 0 69000 -389.28448 -389.28448 4.3592187e-07 -2.5082604e-06 2.196928e-06 1.619098e-06 -389.28448 0 69100 -389.28448 -389.28448 -5.2414031e-09 -6.8595194e-09 -6.541461e-09 -2.3232288e-09 -389.28448 0 69200 -389.28448 -389.28448 -5.1151896e-09 -1.2281038e-09 -1.2490914e-08 -1.6265517e-09 -389.28448 0 69300 -389.28448 -389.28448 -3.3455851e-09 -2.9865137e-09 -3.3753646e-09 -3.674877e-09 -389.28448 0 69400 -389.28448 -389.28448 1.497878e-09 1.67939e-09 1.2139142e-09 1.6003298e-09 -389.28448 0 69500 -389.28448 -389.28448 7.5966844e-12 -2.9376775e-10 -9.9680021e-11 4.1623782e-10 -389.28448 0 69600 -389.28448 -389.28448 6.5842876e-10 3.6048032e-10 1.0524583e-09 5.6234762e-10 -389.28448 0 69636 -389.28448 -389.28448 1.4510152e-09 3.27743e-09 -2.6595164e-10 1.3415673e-09 -389.28448 0 Loop time of 0.80581 on 1 procs for 1057 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 = -389.284468021 -389.284476802 -389.284476802 Force two-norm initial, final = 0.0369355 4.35187e-12 Force max component initial, final = 0.0289862 3.94775e-12 Final line search alpha, max atom move = 1 3.94775e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69761 | 0.69761 | 0.69761 | 0.0 | 86.57 Neigh | 0.0045156 | 0.0045156 | 0.0045156 | 0.0 | 0.56 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.97 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.12 Other | | 0.07856 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15451 ave 15451 max 15451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15451 Ave neighs/atom = 133.198 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 : 69636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69636 -389.28092 -389.28092 16.685379 28.445942 16.625701 4.9844955 -389.28092 0 69700 -389.28093 -389.28093 -0.010809958 -0.0042466935 0.0066064215 -0.034789603 -389.28093 0 69800 -389.28093 -389.28093 -0.0067906392 -0.0078856837 -0.0044656949 -0.008020539 -389.28093 0 69900 -389.28093 -389.28093 7.0660784e-05 6.5086903e-05 8.0953578e-05 6.594187e-05 -389.28093 0 70000 -389.28093 -389.28093 7.8462335e-07 8.2700063e-07 8.0625663e-07 7.2061277e-07 -389.28093 0 70100 -389.28093 -389.28093 2.2232812e-08 1.2402284e-08 2.9142532e-08 2.5153619e-08 -389.28093 0 70196 -389.28093 -389.28093 9.8555993e-09 1.2753963e-08 6.5876266e-09 1.0225208e-08 -389.28093 0 Loop time of 0.414175 on 1 procs for 560 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 = -389.280924488 -389.280934032 -389.280934032 Force two-norm initial, final = 0.0414677 2.17165e-11 Force max component initial, final = 0.0342649 1.53628e-11 Final line search alpha, max atom move = 1 1.53628e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3588 | 0.3588 | 0.3588 | 0.0 | 86.63 Neigh | 0.0034609 | 0.0034609 | 0.0034609 | 0.0 | 0.84 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 2.96 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.12 Other | | 0.03906 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 70196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70196 -389.27754 -389.27754 18.401389 32.761543 16.790434 5.6521893 -389.27754 0 70200 -389.27755 -389.27755 -3.4067686 23.769589 -1.2746355 -32.71526 -389.27755 0 70300 -389.27755 -389.27755 0.16663854 0.22947666 0.18064776 0.089791202 -389.27755 0 70400 -389.27755 -389.27755 0.0056356207 0.0016205054 0.00056399243 0.014722364 -389.27755 0 70500 -389.27755 -389.27755 0.00022898542 -1.1592491e-05 -0.00036603889 0.0010645876 -389.27755 0 Loop time of 0.231158 on 1 procs for 304 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 = -389.27754346 -389.277553858 -389.277553858 Force two-norm initial, final = 0.0461115 1.40934e-06 Force max component initial, final = 0.0394642 1.28244e-06 Final line search alpha, max atom move = 1 1.28244e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19868 | 0.19868 | 0.19868 | 0.0 | 85.95 Neigh | 0.0038588 | 0.0038588 | 0.0038588 | 0.0 | 1.67 Comm | 0.0068188 | 0.0068188 | 0.0068188 | 0.0 | 2.95 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.12 Other | | 0.02147 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 70500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70500 -389.27434 -389.27434 19.489762 36.116725 16.949288 5.4032717 -389.27434 0 70600 -389.27435 -389.27435 -0.012740013 -0.02040321 -0.011725473 -0.0060913567 -389.27435 0 70700 -389.27435 -389.27435 -2.014125e-05 0.001271759 -0.00047524723 -0.00085693554 -389.27435 0 70800 -389.27435 -389.27435 7.9973888e-05 4.3727594e-05 1.9166517e-05 0.00017702755 -389.27435 0 70900 -389.27435 -389.27435 1.0040456e-07 2.3129872e-06 -3.1024177e-06 1.0906442e-06 -389.27435 0 71000 -389.27435 -389.27435 8.7496779e-08 7.7482567e-08 9.5730591e-08 8.9277179e-08 -389.27435 0 71009 -389.27435 -389.27435 4.7021119e-11 3.7133493e-09 -5.0064466e-10 -3.0716413e-09 -389.27435 0 Loop time of 0.397638 on 1 procs for 509 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 = -389.274337281 -389.274347839 -389.274347839 Force two-norm initial, final = 0.0496373 1.00719e-11 Force max component initial, final = 0.0435068 4.47309e-12 Final line search alpha, max atom move = 1 4.47309e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34366 | 0.34366 | 0.34366 | 0.0 | 86.43 Neigh | 0.003866 | 0.003866 | 0.003866 | 0.0 | 0.97 Comm | 0.011704 | 0.011704 | 0.011704 | 0.0 | 2.94 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.12 Other | | 0.03784 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 71009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71009 -389.27131 -389.27131 19.592644 38.082597 16.799884 3.895451 -389.27131 0 71100 -389.27132 -389.27132 0.038413194 0.034650413 0.040952169 0.039636999 -389.27132 0 71200 -389.27132 -389.27132 0.00011718504 7.6805945e-06 0.00052860589 -0.00018473136 -389.27132 0 71300 -389.27132 -389.27132 6.2511791e-07 2.7719455e-06 2.4399167e-06 -3.3365085e-06 -389.27132 0 71400 -389.27132 -389.27132 1.160542e-07 -2.8193015e-06 -8.1269938e-07 3.9801635e-06 -389.27132 0 71500 -389.27132 -389.27132 -7.3096168e-10 1.0674403e-08 -9.0411117e-09 -3.8261761e-09 -389.27132 0 71570 -389.27132 -389.27132 -6.811051e-09 5.3304587e-09 -2.7985427e-09 -2.2965069e-08 -389.27132 0 Loop time of 0.442168 on 1 procs for 561 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 = -389.271306569 -389.271316445 -389.271316445 Force two-norm initial, final = 0.0513609 2.86923e-11 Force max component initial, final = 0.0458761 2.7666e-11 Final line search alpha, max atom move = 1 2.7666e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38123 | 0.38123 | 0.38123 | 0.0 | 86.22 Neigh | 0.0036497 | 0.0036497 | 0.0036497 | 0.0 | 0.83 Comm | 0.013333 | 0.013333 | 0.013333 | 0.0 | 3.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.13 Other | | 0.04329 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 71570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71570 -389.26844 -389.26844 20.621323 41.653052 16.219685 3.9912329 -389.26844 0 71600 -389.26845 -389.26845 -0.54397243 -0.76083514 -0.63859818 -0.23248398 -389.26845 0 71700 -389.26845 -389.26845 -0.00015694301 -5.290158e-05 -0.0010707061 0.0006527786 -389.26845 0 71800 -389.26845 -389.26845 -0.00054891555 -1.2929222e-05 -0.00098437219 -0.00064944524 -389.26845 0 71900 -389.26845 -389.26845 1.1967089e-05 1.7307741e-05 1.1536503e-05 7.0570226e-06 -389.26845 0 72000 -389.26845 -389.26845 1.779811e-08 3.2091011e-08 -3.0238977e-11 2.1333558e-08 -389.26845 0 72064 -389.26845 -389.26845 7.6366891e-09 1.0265302e-08 3.2897818e-09 9.3549834e-09 -389.26845 0 Loop time of 0.383281 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268442058 -389.268452361 -389.268452361 Force two-norm initial, final = 0.0550026 2.03227e-11 Force max component initial, final = 0.0501785 1.23661e-11 Final line search alpha, max atom move = 1 1.23661e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32972 | 0.32972 | 0.32972 | 0.0 | 86.03 Neigh | 0.0042503 | 0.0042503 | 0.0042503 | 0.0 | 1.11 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 3.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.12 Other | | 0.0372 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 72064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72064 -389.26573 -389.26573 21.723331 45.056003 15.612261 4.5017295 -389.26573 0 72100 -389.26574 -389.26574 -0.43794304 -0.48229735 -0.48530761 -0.34622416 -389.26574 0 72200 -389.26574 -389.26574 -0.004233132 -0.0040632845 -0.012189135 0.0035530233 -389.26574 0 72300 -389.26574 -389.26574 -0.0014927751 -0.0015515349 -0.0016745831 -0.0012522073 -389.26574 0 72400 -389.26574 -389.26574 -2.4111655e-06 -5.8933945e-07 -4.2368564e-06 -2.4073006e-06 -389.26574 0 72500 -389.26574 -389.26574 -3.8474996e-09 7.0156528e-09 -1.0746355e-08 -7.8117962e-09 -389.26574 0 72522 -389.26574 -389.26574 2.4274098e-09 2.621728e-09 1.0778206e-08 -6.1177046e-09 -389.26574 0 Loop time of 0.343813 on 1 procs for 458 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265728312 -389.265739311 -389.265739311 Force two-norm initial, final = 0.0586108 3.29934e-11 Force max component initial, final = 0.0542794 1.29851e-11 Final line search alpha, max atom move = 1 1.29851e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29626 | 0.29626 | 0.29626 | 0.0 | 86.17 Neigh | 0.0036895 | 0.0036895 | 0.0036895 | 0.0 | 1.07 Comm | 0.010387 | 0.010387 | 0.010387 | 0.0 | 3.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.11 Other | | 0.03301 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 72522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72522 -389.26315 -389.26315 22.45134 47.506317 14.954713 4.8929899 -389.26315 0 72600 -389.26316 -389.26316 -0.05151205 -0.026546426 -0.070962124 -0.057027601 -389.26316 0 72700 -389.26316 -389.26316 0.00059084077 -0.0043957048 0.0023422086 0.0038260185 -389.26316 0 72800 -389.26316 -389.26316 4.5212715e-07 3.8914009e-06 7.5014797e-06 -1.0036499e-05 -389.26316 0 72900 -389.26316 -389.26316 -1.3965486e-06 -1.2888047e-06 -1.3915183e-06 -1.5093228e-06 -389.26316 0 73000 -389.26316 -389.26316 1.5084317e-08 -5.3436073e-09 -5.0787196e-10 5.1104429e-08 -389.26316 0 73045 -389.26316 -389.26316 -3.5465193e-08 -3.4756776e-08 -3.4314912e-08 -3.732389e-08 -389.26316 0 Loop time of 0.395512 on 1 procs for 523 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 = -389.26315139 -389.263162983 -389.263162983 Force two-norm initial, final = 0.061182 7.45222e-11 Force max component initial, final = 0.0572329 4.49678e-11 Final line search alpha, max atom move = 1 4.49678e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34169 | 0.34169 | 0.34169 | 0.0 | 86.39 Neigh | 0.0043027 | 0.0043027 | 0.0043027 | 0.0 | 1.09 Comm | 0.011546 | 0.011546 | 0.011546 | 0.0 | 2.92 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.11 Other | | 0.03745 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 73045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73045 -389.2607 -389.2607 22.793889 48.969627 14.247867 5.1641739 -389.2607 0 73100 -389.26071 -389.26071 0.13619399 0.10305258 0.06370566 0.24182374 -389.26071 0 73200 -389.26071 -389.26071 0.17244544 0.14448015 0.1748801 0.19797607 -389.26071 0 73300 -389.26071 -389.26071 0.031791412 0.030981399 0.03669613 0.027696707 -389.26071 0 73400 -389.26071 -389.26071 0.0050525683 0.00495313 0.0053684518 0.0048361233 -389.26071 0 73500 -389.26071 -389.26071 -1.5050633e-07 2.3999498e-07 -3.2927648e-07 -3.622375e-07 -389.26071 0 73501 -389.26071 -389.26071 4.8951723e-08 -2.0536888e-06 1.1454895e-06 1.0550545e-06 -389.26071 0 Loop time of 0.353327 on 1 procs for 456 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 = -389.260700077 -389.260712139 -389.260712139 Force two-norm initial, final = 0.0626414 3.37989e-09 Force max component initial, final = 0.0589974 2.47416e-09 Final line search alpha, max atom move = 1 2.47416e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30579 | 0.30579 | 0.30579 | 0.0 | 86.54 Neigh | 0.0028663 | 0.0028663 | 0.0028663 | 0.0 | 0.81 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.04 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.13 Other | | 0.03337 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 73501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73501 -389.25837 -389.25837 22.763227 49.460133 13.500475 5.3290733 -389.25837 0 73600 -389.25838 -389.25838 -0.01150954 -0.052115 0.043053548 -0.025467167 -389.25838 0 73700 -389.25838 -389.25838 -0.00034397254 0.00022890031 -0.0010429199 -0.000217898 -389.25838 0 73800 -389.25838 -389.25838 -0.00010465308 -6.8219156e-05 -0.00013492686 -0.00011081322 -389.25838 0 73900 -389.25838 -389.25838 -1.4019772e-08 6.2271516e-07 1.1829803e-06 -1.8477547e-06 -389.25838 0 74000 -389.25838 -389.25838 -5.4598891e-08 -4.1179163e-08 -9.7595113e-08 -2.5022396e-08 -389.25838 0 74057 -389.25838 -389.25838 -3.0367328e-09 -7.2755099e-09 1.4077725e-10 -1.9754658e-09 -389.25838 0 Loop time of 0.442863 on 1 procs for 556 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 = -389.258366292 -389.258378691 -389.258378691 Force two-norm initial, final = 0.0629871 1.18723e-11 Force max component initial, final = 0.05959 8.76532e-12 Final line search alpha, max atom move = 1 8.76532e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38361 | 0.38361 | 0.38361 | 0.0 | 86.62 Neigh | 0.0030513 | 0.0030513 | 0.0030513 | 0.0 | 0.69 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04251 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 74057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74057 -389.25615 -389.25615 22.377861 49.020496 12.71303 5.4000571 -389.25615 0 74100 -389.25616 -389.25616 -0.10155026 -0.080021269 -0.10661003 -0.11801947 -389.25616 0 74200 -389.25616 -389.25616 -0.06614288 -0.072286522 -0.06240111 -0.063741009 -389.25616 0 74300 -389.25616 -389.25616 -8.951478e-05 -0.00048045159 0.0002493972 -3.7489949e-05 -389.25616 0 74400 -389.25616 -389.25616 -2.33519e-08 1.6424287e-07 -4.8032927e-07 2.4603071e-07 -389.25616 0 74500 -389.25616 -389.25616 -3.7395039e-08 -2.8007806e-07 3.785528e-07 -2.1065986e-07 -389.25616 0 74600 -389.25616 -389.25616 -2.7578644e-08 -1.9335046e-08 -2.515502e-08 -3.8245865e-08 -389.25616 0 74684 -389.25616 -389.25616 2.8988983e-09 -1.0778308e-09 1.7117535e-09 8.0627721e-09 -389.25616 0 Loop time of 0.476771 on 1 procs for 627 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256145043 -389.256157649 -389.256157649 Force two-norm initial, final = 0.0622559 1.01207e-11 Force max component initial, final = 0.0590619 9.71482e-12 Final line search alpha, max atom move = 1 9.71482e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41132 | 0.41132 | 0.41132 | 0.0 | 86.27 Neigh | 0.0044534 | 0.0044534 | 0.0044534 | 0.0 | 0.93 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 3.02 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.12 Other | | 0.04592 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 74684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74684 -389.25403 -389.25403 21.663345 47.721317 11.880822 5.3878961 -389.25403 0 74700 -389.25405 -389.25405 -0.4636436 -0.54299146 -0.69976572 -0.14817363 -389.25405 0 74800 -389.25405 -389.25405 -0.12555853 -0.076183626 -0.1385154 -0.16197657 -389.25405 0 74900 -389.25405 -389.25405 -0.00035183754 -0.00034005029 -0.00012389765 -0.00059156468 -389.25405 0 75000 -389.25405 -389.25405 -4.1196715e-07 1.2454351e-07 -5.0452237e-07 -8.5592259e-07 -389.25405 0 75019 -389.25405 -389.25405 -2.1356348e-07 -2.1023697e-07 -1.6236737e-07 -2.6808608e-07 -389.25405 0 Loop time of 0.262572 on 1 procs for 335 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 = -389.254034233 -389.254046925 -389.254046925 Force two-norm initial, final = 0.0605215 8.02682e-10 Force max component initial, final = 0.0574982 3.23024e-10 Final line search alpha, max atom move = 1 3.23024e-10 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2249 | 0.2249 | 0.2249 | 0.0 | 85.65 Neigh | 0.0043697 | 0.0043697 | 0.0043697 | 0.0 | 1.66 Comm | 0.0078993 | 0.0078993 | 0.0078993 | 0.0 | 3.01 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.06 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.10 Other | | 0.02498 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 75019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75019 -389.25203 -389.25203 20.670496 45.676949 11.012047 5.322491 -389.25203 0 75100 -389.25205 -389.25205 0.014531244 -0.010646378 0.043168485 0.011071624 -389.25205 0 75200 -389.25205 -389.25205 0.022888017 0.035690168 0.0093302657 0.023643618 -389.25205 0 75300 -389.25205 -389.25205 -0.011851862 -0.0090986771 -0.015043319 -0.011413588 -389.25205 0 75400 -389.25205 -389.25205 0.016666873 0.012808144 0.021781874 0.015410602 -389.25205 0 75500 -389.25205 -389.25205 1.9177872e-07 -2.2725336e-07 -1.7452786e-07 9.7711737e-07 -389.25205 0 75600 -389.25205 -389.25205 2.0941154e-08 4.7855299e-08 4.444553e-08 -2.9477369e-08 -389.25205 0 75681 -389.25205 -389.25205 -1.3918622e-09 -1.0322802e-09 -1.2461437e-09 -1.8971627e-09 -389.25205 0 Loop time of 0.514173 on 1 procs for 662 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 = -389.252034357 -389.252047033 -389.252047033 Force two-norm initial, final = 0.0579191 3.84847e-12 Force max component initial, final = 0.0550364 2.286e-12 Final line search alpha, max atom move = 1 2.286e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44434 | 0.44434 | 0.44434 | 0.0 | 86.42 Neigh | 0.0039067 | 0.0039067 | 0.0039067 | 0.0 | 0.76 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.11 Other | | 0.04983 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 75681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75681 -389.25015 -389.25015 19.468285 43.031798 10.125318 5.2477383 -389.25015 0 75700 -389.25016 -389.25016 -1.1626588 -0.83612685 -1.4604944 -1.191355 -389.25016 0 75800 -389.25016 -389.25016 0.011555502 -0.15404437 0.099869788 0.088841093 -389.25016 0 75900 -389.25016 -389.25016 0.0037221566 0.0022821701 0.0027266509 0.0061576488 -389.25016 0 76000 -389.25016 -389.25016 0.0018803932 0.0019694582 0.0004213197 0.0032504018 -389.25016 0 76086 -389.25016 -389.25016 5.5242352e-07 6.0952885e-06 -6.6375407e-06 2.1995228e-06 -389.25016 0 Loop time of 0.322599 on 1 procs for 405 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 = -389.250148095 -389.250160683 -389.250160683 Force two-norm initial, final = 0.0546268 7.21008e-08 Force max component initial, final = 0.0518505 1.57323e-08 Final line search alpha, max atom move = 1 1.57323e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27744 | 0.27744 | 0.27744 | 0.0 | 86.00 Neigh | 0.0035 | 0.0035 | 0.0035 | 0.0 | 1.08 Comm | 0.0097163 | 0.0097163 | 0.0097163 | 0.0 | 3.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.12 Other | | 0.03148 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 76086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76086 -389.24838 -389.24838 18.110324 39.920995 9.2221061 5.1878708 -389.24838 0 76100 -389.24839 -389.24839 0.91795657 0.99839819 0.89487507 0.86059644 -389.24839 0 76200 -389.24839 -389.24839 0.00032075909 -0.00016424677 0.010133495 -0.0090069714 -389.24839 0 76300 -389.24839 -389.24839 0.0001970071 9.4006499e-05 0.00086014159 -0.00036312679 -389.24839 0 76361 -389.24839 -389.24839 1.3395515e-05 2.2429548e-05 -0.00027458384 0.00029234084 -389.24839 0 Loop time of 0.214371 on 1 procs for 275 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 = -389.248379854 -389.248392306 -389.248392306 Force two-norm initial, final = 0.0508078 5.50155e-07 Force max component initial, final = 0.0481033 3.52272e-07 Final line search alpha, max atom move = 1 3.52272e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18368 | 0.18368 | 0.18368 | 0.0 | 85.68 Neigh | 0.0036762 | 0.0036762 | 0.0036762 | 0.0 | 1.71 Comm | 0.0064173 | 0.0064173 | 0.0064173 | 0.0 | 2.99 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.12 Other | | 0.02029 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 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 : 76361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76361 -389.24674 -389.24674 16.66021 36.490214 8.3133983 5.1770169 -389.24674 0 76400 -389.24675 -389.24675 0.13016914 0.133449 0.22975442 0.027304011 -389.24675 0 76500 -389.24675 -389.24675 0.005455478 0.0041126547 0.0056894806 0.0065642988 -389.24675 0 76600 -389.24675 -389.24675 2.962269e-05 0.00028525486 -0.00071011196 0.00051372517 -389.24675 0 76700 -389.24675 -389.24675 -3.1186285e-07 -6.7138124e-07 -2.8980498e-07 2.5597666e-08 -389.24675 0 76800 -389.24675 -389.24675 4.626659e-08 -8.6556139e-10 1.1295714e-07 2.6708186e-08 -389.24675 0 76900 -389.24675 -389.24675 3.3131372e-08 2.1185295e-08 5.7873723e-08 2.03351e-08 -389.24675 0 76943 -389.24675 -389.24675 -1.0517468e-08 -1.2652072e-08 6.5183875e-09 -2.5418719e-08 -389.24675 0 Loop time of 0.450162 on 1 procs for 582 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 = -389.246735217 -389.246747511 -389.246747511 Force two-norm initial, final = 0.0466449 3.75846e-11 Force max component initial, final = 0.0439702 3.06302e-11 Final line search alpha, max atom move = 1 3.06302e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38955 | 0.38955 | 0.38955 | 0.0 | 86.54 Neigh | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.47 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 3.21 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.12 Other | | 0.0434 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 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 : 76943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76943 -389.24522 -389.24522 15.171493 32.8707 7.4054177 5.2383627 -389.24522 0 77000 -389.24523 -389.24523 0.0019948129 0.031071763 0.042556358 -0.067643683 -389.24523 0 77100 -389.24523 -389.24523 7.6975747e-05 -0.00067247571 -0.00050643237 0.0014098353 -389.24523 0 77200 -389.24523 -389.24523 2.9769148e-06 3.2675328e-06 3.6006833e-06 2.0625283e-06 -389.24523 0 77300 -389.24523 -389.24523 1.5061672e-07 2.5833912e-07 3.5258263e-07 -1.5907158e-07 -389.24523 0 77400 -389.24523 -389.24523 1.210665e-08 1.152803e-08 1.1913472e-08 1.287845e-08 -389.24523 0 77500 -389.24523 -389.24523 -4.3601389e-09 -1.1379157e-08 -2.8579249e-09 1.1566651e-09 -389.24523 0 77535 -389.24523 -389.24523 1.0367931e-09 -1.5203348e-09 5.0138468e-10 4.1293294e-09 -389.24523 0 Loop time of 0.438488 on 1 procs for 592 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 = -389.245220401 -389.245232531 -389.245232531 Force two-norm initial, final = 0.042305 5.56823e-12 Force max component initial, final = 0.0396095 4.97603e-12 Final line search alpha, max atom move = 1 4.97603e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38035 | 0.38035 | 0.38035 | 0.0 | 86.74 Neigh | 0.0021017 | 0.0021017 | 0.0021017 | 0.0 | 0.48 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 2.96 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.04244 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 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 : 77535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77535 -389.24384 -389.24384 13.705088 29.192243 6.515588 5.4074334 -389.24384 0 77600 -389.24385 -389.24385 -0.79870237 -0.53435382 -0.73203913 -1.1297142 -389.24385 0 77700 -389.24385 -389.24385 -0.022005492 0.02410071 -0.045907318 -0.044209867 -389.24385 0 77712 -389.24385 -389.24385 -0.016630763 -0.10322415 -0.0066191714 0.059951029 -389.24385 0 Loop time of 0.144062 on 1 procs for 177 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 = -389.243841687 -389.243853659 -389.243853659 Force two-norm initial, final = 0.0379642 0.000168913 Force max component initial, final = 0.0351775 0.000124385 Final line search alpha, max atom move = 1 0.000124385 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12253 | 0.12253 | 0.12253 | 0.0 | 85.05 Neigh | 0.0031629 | 0.0031629 | 0.0031629 | 0.0 | 2.20 Comm | 0.0043797 | 0.0043797 | 0.0043797 | 0.0 | 3.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.15 Other | | 0.01373 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 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 : 77712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77712 -389.2426 -389.2426 12.172888 25.407871 5.6118736 5.4989187 -389.2426 0 77800 -389.24262 -389.24262 -0.0081614165 0.079220527 0.10861158 -0.21231636 -389.24262 0 77900 -389.24262 -389.24262 -0.0038893947 -0.0039813527 -0.0036050261 -0.0040818055 -389.24262 0 78000 -389.24262 -389.24262 -0.0037759377 -0.0063152717 0.00035735527 -0.0053698967 -389.24262 0 78100 -389.24262 -389.24262 -2.0398427e-07 -1.1886071e-05 6.0096404e-06 5.2644775e-06 -389.24262 0 78200 -389.24262 -389.24262 8.7381274e-09 -5.0134535e-09 1.2813778e-08 1.8414058e-08 -389.24262 0 78300 -389.24262 -389.24262 5.2077074e-10 2.0651771e-10 9.3937907e-10 4.1641544e-10 -389.24262 0 78301 -389.24262 -389.24262 -2.0156281e-09 -2.3725497e-09 -1.8282825e-09 -1.846052e-09 -389.24262 0 Loop time of 0.449186 on 1 procs for 589 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 = -389.242604748 -389.242616493 -389.242616493 Force two-norm initial, final = 0.0335307 4.69547e-12 Force max component initial, final = 0.0306177 2.85898e-12 Final line search alpha, max atom move = 1 2.85898e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38957 | 0.38957 | 0.38957 | 0.0 | 86.73 Neigh | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.48 Comm | 0.013558 | 0.013558 | 0.013558 | 0.0 | 3.02 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.12 Other | | 0.04323 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 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 : 78301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78301 -389.24151 -389.24151 10.643267 21.89705 4.7226388 5.310112 -389.24151 0 78400 -389.24152 -389.24152 0.53951979 0.50623089 0.61267162 0.49965687 -389.24152 0 78500 -389.24152 -389.24152 0.014646835 0.012517417 0.00094706873 0.030476019 -389.24152 0 78541 -389.24152 -389.24152 -0.10420521 -0.10014903 -0.10128201 -0.11118459 -389.24152 0 Loop time of 0.174636 on 1 procs for 240 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 = -389.241513501 -389.241524863 -389.241524863 Force two-norm initial, final = 0.0293999 0.000224547 Force max component initial, final = 0.0263873 0.000133987 Final line search alpha, max atom move = 1 0.000133987 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15103 | 0.15103 | 0.15103 | 0.0 | 86.48 Neigh | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.79 Comm | 0.0054917 | 0.0054917 | 0.0054917 | 0.0 | 3.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.11 Other | | 0.01648 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 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 : 78541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78541 -389.24057 -389.24057 9.0833103 18.313048 3.7517357 5.1851474 -389.24057 0 78600 -389.24058 -389.24058 -0.24853754 -0.17414986 -0.51370711 -0.057755634 -389.24058 0 78700 -389.24058 -389.24058 -0.0013802167 0.012507532 -0.013232531 -0.0034156505 -389.24058 0 78710 -389.24058 -389.24058 -0.0024070911 -0.0044490912 0.0016629682 -0.0044351502 -389.24058 0 Loop time of 0.133312 on 1 procs for 169 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 = -389.240570117 -389.240581058 -389.240581058 Force two-norm initial, final = 0.0252602 1.08518e-05 Force max component initial, final = 0.0220686 5.36142e-06 Final line search alpha, max atom move = 1 5.36142e-06 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11506 | 0.11506 | 0.11506 | 0.0 | 86.31 Neigh | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.78 Comm | 0.0039926 | 0.0039926 | 0.0039926 | 0.0 | 2.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.12 Other | | 0.01302 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 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 : 78710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78710 -389.23977 -389.23977 7.8186052 15.061561 3.0121731 5.3820813 -389.23977 0 78800 -389.23979 -389.23979 -0.030364436 -0.033337227 -0.028231647 -0.029524436 -389.23979 0 78830 -389.23979 -389.23979 -0.013343731 -0.014975323 -0.005629146 -0.019426722 -389.23979 0 Loop time of 0.088094 on 1 procs for 120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239774904 -389.239785604 -389.239785604 Force two-norm initial, final = 0.0217734 3.27676e-05 Force max component initial, final = 0.0181505 2.34112e-05 Final line search alpha, max atom move = 1 2.34112e-05 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076488 | 0.076488 | 0.076488 | 0.0 | 86.83 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.83 Comm | 0.002574 | 0.002574 | 0.002574 | 0.0 | 2.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.11 Other | | 0.008194 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 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 : 78830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78830 -389.23913 -389.23913 6.0671566 11.12512 2.1855454 4.8908044 -389.23913 0 78900 -389.23914 -389.23914 0.001625966 0.019516343 -0.020975514 0.0063370691 -389.23914 0 79000 -389.23914 -389.23914 0.026166562 -0.0012284518 0.087558471 -0.007830333 -389.23914 0 79100 -389.23914 -389.23914 -0.0067291293 -0.006444342 -0.0072160406 -0.0065270053 -389.23914 0 79200 -389.23914 -389.23914 2.6262782e-05 -0.00045787996 -0.00076286942 0.0012995377 -389.23914 0 79300 -389.23914 -389.23914 -3.451825e-08 -2.3994777e-08 -1.0451519e-08 -6.9108453e-08 -389.23914 0 79400 -389.23914 -389.23914 -7.3684602e-10 7.328123e-09 -1.3387203e-08 3.8485415e-09 -389.23914 0 79427 -389.23914 -389.23914 1.4027653e-09 9.0880248e-10 1.4174428e-09 1.8820507e-09 -389.23914 0 Loop time of 0.462602 on 1 procs for 597 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239128659 -389.239138906 -389.239138906 Force two-norm initial, final = 0.0175234 4.24465e-12 Force max component initial, final = 0.0134068 2.26807e-12 Final line search alpha, max atom move = 1 2.26807e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40236 | 0.40236 | 0.40236 | 0.0 | 86.98 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.15 Comm | 0.01378 | 0.01378 | 0.01378 | 0.0 | 2.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.12 Other | | 0.04506 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79427 -389.23864 -389.23864 4.1098625 6.8662208 1.3798703 4.0834965 -389.23864 0 79500 -389.23865 -389.23865 0.044053262 0.10898492 0.1893956 -0.16622074 -389.23865 0 79600 -389.23865 -389.23865 0.0084402959 0.005891689 0.0016908576 0.017738341 -389.23865 0 79700 -389.23865 -389.23865 0.0034898029 0.0016600814 0.0045713455 0.0042379819 -389.23865 0 79800 -389.23865 -389.23865 3.9126649e-05 5.2938068e-05 3.4582836e-05 2.9859044e-05 -389.23865 0 79860 -389.23865 -389.23865 1.5532641e-08 2.181285e-09 4.2637392e-08 1.7792451e-09 -389.23865 0 Loop time of 0.338293 on 1 procs for 433 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 = -389.238635535 -389.238645329 -389.238645329 Force two-norm initial, final = 0.0133246 9.05746e-11 Force max component initial, final = 0.00827449 5.13826e-11 Final line search alpha, max atom move = 1 5.13826e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29242 | 0.29242 | 0.29242 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011107 | 0.011107 | 0.011107 | 0.0 | 3.28 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.12 Other | | 0.03428 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 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 : 79860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79860 -389.2383 -389.2383 2.2411804 2.7538808 0.57096992 3.3986906 -389.2383 0 79900 -389.23831 -389.23831 -0.39130663 0.23292676 -0.33292475 -1.0739219 -389.23831 0 80000 -389.23831 -389.23831 -0.088681846 0.025943239 -0.10363618 -0.18835259 -389.23831 0 80100 -389.23831 -389.23831 -0.25470287 -0.13982013 -0.28489397 -0.33939451 -389.23831 0 80200 -389.23831 -389.23831 -0.046822912 -0.039854868 -0.04935354 -0.051260328 -389.23831 0 80300 -389.23831 -389.23831 -4.3240476e-07 7.9789378e-05 -5.8954142e-05 -2.2132451e-05 -389.23831 0 80400 -389.23831 -389.23831 -4.1588778e-09 1.3706674e-08 4.2348313e-08 -6.853162e-08 -389.23831 0 80411 -389.23831 -389.23831 4.373976e-08 -4.3359564e-08 -1.6318293e-08 1.9089714e-07 -389.23831 0 Loop time of 0.429048 on 1 procs for 551 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 = -389.238299219 -389.238308704 -389.238308704 Force two-norm initial, final = 0.0103997 2.43086e-10 Force max component initial, final = 0.00409577 2.30051e-10 Final line search alpha, max atom move = 1 2.30051e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37063 | 0.37063 | 0.37063 | 0.0 | 86.38 Neigh | 0.002068 | 0.002068 | 0.002068 | 0.0 | 0.48 Comm | 0.013307 | 0.013307 | 0.013307 | 0.0 | 3.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.04241 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 80411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80411 -389.23812 -389.23812 0.36578922 -1.3526072 -0.23948969 2.6894645 -389.23812 0 80500 -389.23813 -389.23813 -0.94709859 -0.67212238 -0.84528613 -1.3238873 -389.23813 0 80600 -389.23813 -389.23813 -0.14905391 -0.15889132 -0.12370479 -0.16456563 -389.23813 0 80700 -389.23813 -389.23813 -0.14404845 -0.18145298 -0.10904468 -0.1416477 -389.23813 0 80800 -389.23813 -389.23813 0.02864547 0.018168083 0.0062372276 0.0615311 -389.23813 0 80900 -389.23813 -389.23813 4.9871154e-07 -1.6986727e-06 -6.183244e-06 9.3780513e-06 -389.23813 0 81000 -389.23813 -389.23813 2.6236179e-07 2.9402085e-07 3.7779988e-07 1.1526464e-07 -389.23813 0 81091 -389.23813 -389.23813 3.6058449e-09 1.0971168e-08 7.6350381e-10 -9.1713735e-10 -389.23813 0 Loop time of 0.533392 on 1 procs for 680 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 = -389.238121402 -389.238130671 -389.238130671 Force two-norm initial, final = 0.00958759 1.39756e-11 Force max component initial, final = 0.00324108 1.32214e-11 Final line search alpha, max atom move = 1 1.32214e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46253 | 0.46253 | 0.46253 | 0.0 | 86.72 Neigh | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.19 Comm | 0.017041 | 0.017041 | 0.017041 | 0.0 | 3.19 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.05206 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 81091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81091 -389.2381 -389.2381 -1.5549937 -5.520777 -1.0574603 1.9132562 -389.2381 0 81100 -389.23811 -389.23811 -2.0491203 -1.5722584 -1.5386354 -3.0364673 -389.23811 0 81200 -389.23811 -389.23811 -0.00031529195 -0.0041064588 0.00020117169 0.0029594113 -389.23811 0 81300 -389.23811 -389.23811 0.00034782464 0.00059481944 -0.0002422121 0.00069086658 -389.23811 0 81400 -389.23811 -389.23811 2.6682547e-07 1.206131e-07 1.0322401e-06 -3.5237679e-07 -389.23811 0 81500 -389.23811 -389.23811 7.9593139e-09 1.4537058e-07 -6.9017122e-08 -5.2475515e-08 -389.23811 0 81600 -389.23811 -389.23811 -1.9643818e-08 -4.088002e-08 -1.1993148e-08 -6.0582879e-09 -389.23811 0 81686 -389.23811 -389.23811 -2.067565e-09 -2.1488351e-09 -2.0699709e-09 -1.9838891e-09 -389.23811 0 Loop time of 0.454541 on 1 procs for 595 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 = -389.238101295 -389.238110446 -389.238110446 Force two-norm initial, final = 0.0113881 5.00398e-12 Force max component initial, final = 0.00665308 2.58956e-12 Final line search alpha, max atom move = 1 2.58956e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39184 | 0.39184 | 0.39184 | 0.0 | 86.21 Neigh | 0.0029409 | 0.0029409 | 0.0029409 | 0.0 | 0.65 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 3.30 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.12 Other | | 0.04408 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 81686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81686 -389.23824 -389.23824 -3.5511735 -9.8055724 -1.8855643 1.0376161 -389.23824 0 81700 -389.23824 -389.23824 -0.65450592 -0.54341873 0.75256849 -2.1726675 -389.23824 0 81800 -389.23824 -389.23824 0.24726738 0.25576803 0.26362195 0.22241217 -389.23824 0 81900 -389.23824 -389.23824 0.0032488264 0.00073507178 0.0043824071 0.0046290004 -389.23824 0 82000 -389.23824 -389.23824 -0.00016332586 -0.00029351426 0.0035792755 -0.0037757388 -389.23824 0 82100 -389.23824 -389.23824 0.00061368517 0.0005302038 0.00068931695 0.00062153477 -389.23824 0 82200 -389.23824 -389.23824 7.3724719e-09 -2.1663435e-08 6.9125599e-09 3.6868291e-08 -389.23824 0 82300 -389.23824 -389.23824 1.166289e-08 1.9190434e-08 3.87338e-09 1.1924855e-08 -389.23824 0 82324 -389.23824 -389.23824 6.8923847e-10 -4.0771552e-09 3.155849e-09 2.9890216e-09 -389.23824 0 Loop time of 0.47509 on 1 procs for 638 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 = -389.238235716 -389.238244858 -389.238244858 Force two-norm initial, final = 0.0150249 7.64754e-12 Force max component initial, final = 0.0118166 4.91336e-12 Final line search alpha, max atom move = 1 4.91336e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41196 | 0.41196 | 0.41196 | 0.0 | 86.71 Neigh | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.29 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 3.16 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04602 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 82324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82324 -389.23852 -389.23852 -5.2118507 -13.558971 -2.7318861 0.65530527 -389.23852 0 82400 -389.23853 -389.23853 -0.2816361 -0.16373128 -0.44577046 -0.23540656 -389.23853 0 82500 -389.23853 -389.23853 -0.003067598 -0.0028911943 -0.003384198 -0.0029274018 -389.23853 0 82600 -389.23853 -389.23853 0.00028473414 0.00029364424 0.00030469811 0.00025586006 -389.23853 0 82700 -389.23853 -389.23853 4.0694229e-07 2.6525409e-06 -4.4580594e-06 3.0263453e-06 -389.23853 0 82800 -389.23853 -389.23853 3.30589e-09 9.4501188e-09 -2.1065893e-08 2.1533444e-08 -389.23853 0 82890 -389.23853 -389.23853 -5.8616735e-10 2.0349235e-10 -9.8869865e-10 -9.7329576e-10 -389.23853 0 Loop time of 0.420114 on 1 procs for 566 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 = -389.238521208 -389.238530355 -389.238530355 Force two-norm initial, final = 0.0189403 2.94184e-12 Force max component initial, final = 0.0163397 1.19144e-12 Final line search alpha, max atom move = 1 1.19144e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36383 | 0.36383 | 0.36383 | 0.0 | 86.60 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.68 Comm | 0.012896 | 0.012896 | 0.012896 | 0.0 | 3.07 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.12 Other | | 0.03993 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 82890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82890 -389.23896 -389.23896 -6.7451861 -17.063652 -3.610695 0.43878912 -389.23896 0 82900 -389.23897 -389.23897 -0.38311951 -0.64773074 -0.4116773 -0.089950477 -389.23897 0 83000 -389.23897 -389.23897 -0.1093015 -0.14893286 0.0121833 -0.19115495 -389.23897 0 83100 -389.23897 -389.23897 -0.065049891 -0.029161554 -0.082497422 -0.083490696 -389.23897 0 83200 -389.23897 -389.23897 -0.0259569 -0.057605814 -0.01391811 -0.0063467744 -389.23897 0 83300 -389.23897 -389.23897 -1.3288788e-05 -0.00058936552 0.00098832674 -0.00043882759 -389.23897 0 83400 -389.23897 -389.23897 -8.6492148e-08 1.5244371e-07 -1.7544669e-07 -2.3647347e-07 -389.23897 0 83441 -389.23897 -389.23897 1.8415525e-08 2.4254314e-08 2.5808353e-08 5.1839074e-09 -389.23897 0 Loop time of 0.431745 on 1 procs for 551 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 = -389.238958647 -389.238967815 -389.238967815 Force two-norm initial, final = 0.0228715 4.44875e-11 Force max component initial, final = 0.0205629 3.11003e-11 Final line search alpha, max atom move = 1 3.11003e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37326 | 0.37326 | 0.37326 | 0.0 | 86.45 Neigh | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.39 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 3.06 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.04295 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 83441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83441 -389.23955 -389.23955 -8.4426492 -20.787624 -4.5248827 -0.015440858 -389.23955 0 83500 -389.23956 -389.23956 -0.012640851 -0.013438279 -0.012902897 -0.011581378 -389.23956 0 83568 -389.23956 -389.23956 -0.034266036 -0.030136013 -0.045336403 -0.027325694 -389.23956 0 Loop time of 0.0853751 on 1 procs for 127 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 = -389.239548626 -389.239557873 -389.239557873 Force two-norm initial, final = 0.0271938 9.77987e-05 Force max component initial, final = 0.0250502 5.46316e-05 Final line search alpha, max atom move = 1 5.46316e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073543 | 0.073543 | 0.073543 | 0.0 | 86.14 Neigh | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 1.63 Comm | 0.0026093 | 0.0026093 | 0.0026093 | 0.0 | 3.06 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.14 Other | | 0.007694 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 83568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83568 -389.24029 -389.24029 -10.307062 -24.709816 -5.5179672 -0.69340378 -389.24029 0 83600 -389.2403 -389.2403 0.04518693 0.13808917 0.02546872 -0.027997104 -389.2403 0 83700 -389.2403 -389.2403 0.0071937651 0.0024948794 -0.026756706 0.045843122 -389.2403 0 83800 -389.2403 -389.2403 0.00070999764 -0.00025149378 0.00061778033 0.0017637064 -389.2403 0 83900 -389.2403 -389.2403 0.00017990762 0.00016707057 0.00025722724 0.00011542504 -389.2403 0 84000 -389.2403 -389.2403 -4.1960813e-07 -2.2788843e-06 2.8653359e-07 7.3352635e-07 -389.2403 0 84100 -389.2403 -389.2403 -1.9726703e-08 -5.101827e-08 2.8614447e-08 -3.6776285e-08 -389.2403 0 84122 -389.2403 -389.2403 -8.9270437e-09 -4.0939316e-09 -1.1975109e-08 -1.071209e-08 -389.2403 0 Loop time of 0.405157 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240290059 -389.240299499 -389.240299499 Force two-norm initial, final = 0.0318689 2.44471e-11 Force max component initial, final = 0.0297762 1.44301e-11 Final line search alpha, max atom move = 1 1.44301e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35179 | 0.35179 | 0.35179 | 0.0 | 86.83 Neigh | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.35 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 3.08 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.12 Other | | 0.03889 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 84122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84122 -389.24118 -389.24118 -12.212997 -28.688048 -6.4460896 -1.5048532 -389.24118 0 84200 -389.24119 -389.24119 -0.13358231 -0.173428 -0.13028324 -0.097035684 -389.24119 0 84300 -389.24119 -389.24119 0.0030986548 0.0043351587 0.0027349235 0.0022258823 -389.24119 0 84367 -389.24119 -389.24119 -1.1310469e-05 -8.4370971e-05 0.00011393692 -6.3497354e-05 -389.24119 0 Loop time of 0.178842 on 1 procs for 245 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 = -389.241180725 -389.241190327 -389.241190327 Force two-norm initial, final = 0.0366695 1.89148e-07 Force max component initial, final = 0.0345695 1.37292e-07 Final line search alpha, max atom move = 1 1.37292e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15482 | 0.15482 | 0.15482 | 0.0 | 86.57 Neigh | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.80 Comm | 0.0054073 | 0.0054073 | 0.0054073 | 0.0 | 3.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.12 Other | | 0.01693 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 84367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84367 -389.24222 -389.24222 -14.224921 -32.728645 -7.438575 -2.5075422 -389.24222 0 84400 -389.24223 -389.24223 -0.061739244 -0.11809665 0.13353122 -0.20065231 -389.24223 0 84500 -389.24223 -389.24223 0.05605446 0.081074851 0.029137489 0.05795104 -389.24223 0 84600 -389.24223 -389.24223 3.6833311e-05 0.00013232489 0.00088683765 -0.0009086626 -389.24223 0 84700 -389.24223 -389.24223 2.604566e-05 2.9557631e-05 2.5823731e-05 2.2755619e-05 -389.24223 0 84800 -389.24223 -389.24223 1.2576159e-08 -1.2507678e-07 9.6382584e-08 6.6422675e-08 -389.24223 0 84900 -389.24223 -389.24223 -1.1629755e-08 -1.2068275e-08 -1.4961509e-08 -7.8594802e-09 -389.24223 0 84945 -389.24223 -389.24223 -4.5275447e-09 -4.355355e-09 -4.3042158e-09 -4.9230632e-09 -389.24223 0 Loop time of 0.428966 on 1 procs for 578 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 = -389.242217218 -389.242227111 -389.242227111 Force two-norm initial, final = 0.0416341 1.0995e-11 Force max component initial, final = 0.0394377 5.93207e-12 Final line search alpha, max atom move = 1 5.93207e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37264 | 0.37264 | 0.37264 | 0.0 | 86.87 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.17 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 3.13 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.04155 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 84945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84945 -389.2434 -389.2434 -16.270577 -36.704867 -8.4486906 -3.658172 -389.2434 0 85000 -389.24341 -389.24341 0.0033372741 0.003951609 0.018102333 -0.01204212 -389.24341 0 85100 -389.24341 -389.24341 0.00097954748 -0.001081974 -0.0012609403 0.0052815566 -389.24341 0 85200 -389.24341 -389.24341 0.00050183805 3.3608465e-05 0.00099380811 0.00047809758 -389.24341 0 85300 -389.24341 -389.24341 6.6736597e-06 1.1054877e-05 2.0506622e-06 6.9154399e-06 -389.24341 0 85400 -389.24341 -389.24341 2.371552e-08 -3.2754226e-09 5.2829845e-08 2.1592138e-08 -389.24341 0 85500 -389.24341 -389.24341 -2.0664512e-08 -2.1492546e-08 -2.1260768e-08 -1.9240221e-08 -389.24341 0 85528 -389.24341 -389.24341 -6.4355077e-09 -7.2072396e-09 -1.7610693e-09 -1.0338214e-08 -389.24341 0 Loop time of 0.414684 on 1 procs for 583 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 = -389.243395948 -389.243406218 -389.243406218 Force two-norm initial, final = 0.046593 1.71623e-11 Force max component initial, final = 0.044228 1.24568e-11 Final line search alpha, max atom move = 1 1.24568e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3607 | 0.3607 | 0.3607 | 0.0 | 86.98 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.26 Comm | 0.01289 | 0.01289 | 0.01289 | 0.0 | 3.11 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.11 Other | | 0.03946 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 85528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85528 -389.24471 -389.24471 -18.285879 -40.481139 -9.4614703 -4.9150259 -389.24471 0 85600 -389.24472 -389.24472 0.034115418 0.029456496 0.040422962 0.032466795 -389.24472 0 85700 -389.24472 -389.24472 0.0039931467 0.0071686053 0.0014965167 0.0033143181 -389.24472 0 85800 -389.24472 -389.24472 1.9574314e-06 -1.126084e-05 4.3709006e-05 -2.6575872e-05 -389.24472 0 85900 -389.24472 -389.24472 -2.9724688e-08 -7.4143691e-07 6.1772253e-07 3.4540321e-08 -389.24472 0 85964 -389.24472 -389.24472 1.8729245e-08 2.3672338e-09 3.6247801e-08 1.7572699e-08 -389.24472 0 Loop time of 0.352369 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244713465 -389.244724182 -389.244724182 Force two-norm initial, final = 0.0513762 5.37544e-11 Force max component initial, final = 0.048777 4.36743e-11 Final line search alpha, max atom move = 1 4.36743e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30393 | 0.30393 | 0.30393 | 0.0 | 86.25 Neigh | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.60 Comm | 0.011006 | 0.011006 | 0.011006 | 0.0 | 3.12 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.13 Other | | 0.03479 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 85964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85964 -389.24617 -389.24617 -20.19502 -43.913231 -10.466801 -6.2050287 -389.24617 0 86000 -389.24618 -389.24618 -0.56854713 -0.8151358 -0.56889971 -0.32160589 -389.24618 0 86100 -389.24618 -389.24618 0.00075484071 -0.0093872466 0.0069662023 0.0046855664 -389.24618 0 86200 -389.24618 -389.24618 -0.00036451936 -0.00038202493 -0.00035923546 -0.0003522977 -389.24618 0 86300 -389.24618 -389.24618 -7.3591882e-07 -7.4029759e-07 6.5033514e-07 -2.117794e-06 -389.24618 0 86400 -389.24618 -389.24618 -3.128825e-08 5.6548456e-08 -3.025152e-07 1.52102e-07 -389.24618 0 86473 -389.24618 -389.24618 6.0752011e-08 5.0772477e-08 7.1158788e-08 6.0324767e-08 -389.24618 0 Loop time of 0.369323 on 1 procs for 509 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 = -389.246167023 -389.246178211 -389.246178211 Force two-norm initial, final = 0.055799 1.28168e-10 Force max component initial, final = 0.052911 8.57352e-11 Final line search alpha, max atom move = 1 8.57352e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32053 | 0.32053 | 0.32053 | 0.0 | 86.79 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.29 Comm | 0.011396 | 0.011396 | 0.011396 | 0.0 | 3.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.13 Other | | 0.03575 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 86473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86473 -389.24775 -389.24775 -21.784359 -46.816319 -11.420005 -7.1167548 -389.24775 0 86500 -389.24777 -389.24777 -1.2009503 -0.29612506 -1.0855319 -2.2211941 -389.24777 0 86600 -389.24777 -389.24777 0.097593664 0.031627483 0.25236714 0.0087863676 -389.24777 0 86700 -389.24777 -389.24777 0.070031224 0.08733191 0.036708788 0.086052975 -389.24777 0 86800 -389.24777 -389.24777 0.0046899629 0.0056592631 0.0027318766 0.005678749 -389.24777 0 86900 -389.24777 -389.24777 -1.599403e-05 -1.6439315e-05 -1.5771252e-05 -1.5771524e-05 -389.24777 0 86988 -389.24777 -389.24777 -2.1575056e-08 -3.6982096e-08 -1.2149263e-07 9.3749554e-08 -389.24777 0 Loop time of 0.394926 on 1 procs for 515 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 = -389.247754692 -389.247766179 -389.247766179 Force two-norm initial, final = 0.0595515 1.94255e-10 Force max component initial, final = 0.0564072 1.46375e-10 Final line search alpha, max atom move = 1 1.46375e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34187 | 0.34187 | 0.34187 | 0.0 | 86.57 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.18 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 3.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.12 Other | | 0.03967 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 86988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86988 -389.24948 -389.24948 -23.126538 -49.080308 -12.34617 -7.9531347 -389.24948 0 87000 -389.24949 -389.24949 0.017125773 6.722298 -7.6298185 0.95889776 -389.24949 0 87100 -389.24949 -389.24949 0.019700793 0.024359641 -0.014515172 0.04925791 -389.24949 0 87200 -389.24949 -389.24949 0.0061908461 -0.0091961062 -0.0066087984 0.034377443 -389.24949 0 87300 -389.24949 -389.24949 0.014999595 -0.0011352839 0.024065064 0.022069004 -389.24949 0 87318 -389.24949 -389.24949 0.0050461589 0.0017535965 -0.0002189637 0.013603844 -389.24949 0 Loop time of 0.251771 on 1 procs for 330 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 = -389.249475505 -389.249487244 -389.249487244 Force two-norm initial, final = 0.0625625 3.2655e-05 Force max component initial, final = 0.059133 1.63895e-05 Final line search alpha, max atom move = 1 1.63895e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21858 | 0.21858 | 0.21858 | 0.0 | 86.82 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.27 Comm | 0.0076909 | 0.0076909 | 0.0076909 | 0.0 | 3.05 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.03 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.11 Other | | 0.02446 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 87318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87318 -389.25133 -389.25133 -24.166527 -50.564737 -13.232248 -8.7025957 -389.25133 0 87400 -389.25134 -389.25134 0.1103022 0.10811178 0.12436 0.098434825 -389.25134 0 87500 -389.25134 -389.25134 0.0021327701 -0.0047677559 0.0014955936 0.0096704728 -389.25134 0 87600 -389.25134 -389.25134 0.00083465974 0.0042086278 0.0079325574 -0.0096372059 -389.25134 0 87609 -389.25134 -389.25134 -0.0067415442 -0.0063092076 -0.0067953691 -0.007120056 -389.25134 0 Loop time of 0.219037 on 1 procs for 291 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 = -389.251330813 -389.251342739 -389.251342739 Force two-norm initial, final = 0.0646667 1.44872e-05 Force max component initial, final = 0.0609194 8.57774e-06 Final line search alpha, max atom move = 1 8.57774e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18865 | 0.18865 | 0.18865 | 0.0 | 86.13 Neigh | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.69 Comm | 0.006767 | 0.006767 | 0.006767 | 0.0 | 3.09 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.11 Other | | 0.02179 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 87609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87609 -389.25332 -389.25332 -24.887497 -51.185942 -14.090495 -9.3860527 -389.25332 0 87691 -389.25334 -389.25334 0.027033419 0.025211748 0.040058079 0.01583043 -389.25334 0 Loop time of 0.060308 on 1 procs for 82 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 = -389.2533245 -389.253336529 -389.253336529 Force two-norm initial, final = 0.0657771 8.30663e-05 Force max component initial, final = 0.0616655 4.82568e-05 Final line search alpha, max atom move = 1 4.82568e-05 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051448 | 0.051448 | 0.051448 | 0.0 | 85.31 Neigh | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 2.34 Comm | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.10 Other | | 0.005479 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 87691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87691 -389.25546 -389.25546 -25.177206 -50.80499 -14.845776 -9.8808526 -389.25546 0 87700 -389.25547 -389.25547 -0.37800886 -0.16271166 -1.4183437 0.44702884 -389.25547 0 87800 -389.25548 -389.25548 -0.086785682 0.072010916 -0.1494922 -0.18287576 -389.25548 0 87900 -389.25548 -389.25548 0.090144105 0.071410087 0.095857146 0.10316508 -389.25548 0 88000 -389.25548 -389.25548 -0.0067916103 -0.0096925369 -0.0059069808 -0.0047753134 -389.25548 0 88100 -389.25548 -389.25548 6.9476294e-05 -0.00018062065 0.00065865079 -0.00026960125 -389.25548 0 88128 -389.25548 -389.25548 -5.0960727e-06 3.8677378e-05 -1.6443039e-05 -3.7522557e-05 -389.25548 0 Loop time of 0.339438 on 1 procs for 437 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 = -389.255463216 -389.255475259 -389.255475259 Force two-norm initial, final = 0.065698 6.81419e-08 Force max component initial, final = 0.0612043 4.65952e-08 Final line search alpha, max atom move = 1 4.65952e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29394 | 0.29394 | 0.29394 | 0.0 | 86.59 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.21 Comm | 0.011294 | 0.011294 | 0.011294 | 0.0 | 3.33 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.13 Other | | 0.03294 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 88128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88128 -389.25776 -389.25776 -25.122784 -49.482598 -15.63692 -10.248836 -389.25776 0 88200 -389.25777 -389.25777 0.66164747 0.58872407 0.80470482 0.59151353 -389.25777 0 88300 -389.25777 -389.25777 0.0048690507 0.016643518 -0.076035565 0.073999199 -389.25777 0 88400 -389.25777 -389.25777 0.0092840677 0.016005206 0.018649837 -0.0068028395 -389.25777 0 88500 -389.25777 -389.25777 0.0010965361 0.0025555856 0.00898696 -0.0082529373 -389.25777 0 88600 -389.25777 -389.25777 1.0523623e-06 -4.2682412e-06 -1.8607025e-06 9.2860305e-06 -389.25777 0 88700 -389.25777 -389.25777 -3.1677275e-08 -4.9594669e-08 2.424927e-08 -6.9686426e-08 -389.25777 0 88732 -389.25777 -389.25777 -5.9973218e-09 -5.3119367e-09 -7.3394661e-09 -5.3405627e-09 -389.25777 0 Loop time of 0.468325 on 1 procs for 604 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 = -389.257756564 -389.257768424 -389.257768424 Force two-norm initial, final = 0.0645695 1.45605e-11 Force max component initial, final = 0.059609 8.841e-12 Final line search alpha, max atom move = 1 8.841e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40675 | 0.40675 | 0.40675 | 0.0 | 86.85 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.15 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 3.16 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04536 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 88732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88732 -389.26022 -389.26022 -24.640682 -47.146974 -16.34606 -10.429012 -389.26022 0 88800 -389.26023 -389.26023 0.51697469 -0.0051248463 1.1734938 0.38255509 -389.26023 0 88900 -389.26023 -389.26023 -0.59555648 -0.51405652 -0.70486463 -0.56774828 -389.26023 0 89000 -389.26023 -389.26023 -0.063151901 0.039886167 -0.22711072 -0.0022311478 -389.26023 0 89100 -389.26023 -389.26023 -0.001059138 -0.0007653591 -0.0024680488 5.599395e-05 -389.26023 0 89200 -389.26023 -389.26023 -4.8405452e-07 1.0343617e-06 -5.4848632e-07 -1.938039e-06 -389.26023 0 89300 -389.26023 -389.26023 -1.3186317e-07 -1.3365395e-07 -1.2662846e-07 -1.353071e-07 -389.26023 0 89371 -389.26023 -389.26023 3.4945875e-09 6.457325e-10 6.7359654e-09 3.1020645e-09 -389.26023 0 Loop time of 0.469572 on 1 procs for 639 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 = -389.260216835 -389.260228407 -389.260228407 Force two-norm initial, final = 0.0622797 9.19162e-12 Force max component initial, final = 0.0567933 8.11374e-12 Final line search alpha, max atom move = 1 8.11374e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40864 | 0.40864 | 0.40864 | 0.0 | 87.02 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.16 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 3.05 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04523 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 89371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89371 -389.26286 -389.26286 -23.766808 -43.86155 -17.011066 -10.427809 -389.26286 0 89400 -389.26287 -389.26287 0.28954873 -0.59183336 0.68040288 0.78007666 -389.26287 0 89500 -389.26287 -389.26287 1.108929 1.2600776 0.98886396 1.0778453 -389.26287 0 89600 -389.26287 -389.26287 -0.061803278 -0.28065764 0.16316594 -0.067918126 -389.26287 0 89700 -389.26287 -389.26287 -0.0050711419 0.070749298 -0.021422638 -0.064540085 -389.26287 0 89800 -389.26287 -389.26287 0.00027038681 0.0049973909 -0.0073445188 0.0031582884 -389.26287 0 89900 -389.26287 -389.26287 1.0269072e-05 1.159724e-05 1.0091445e-05 9.1185317e-06 -389.26287 0 90000 -389.26287 -389.26287 -5.6519953e-09 -3.6938381e-10 -7.7554023e-09 -8.8311998e-09 -389.26287 0 90100 -389.26287 -389.26287 -3.3066055e-09 -3.3066506e-09 -3.5917373e-09 -3.0214286e-09 -389.26287 0 90127 -389.26287 -389.26287 -1.7738847e-10 3.2712623e-09 5.7056572e-09 -9.5090849e-09 -389.26287 0 Loop time of 0.572994 on 1 procs for 756 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 = -389.262859166 -389.262870329 -389.262870329 Force two-norm initial, final = 0.0589485 1.43282e-11 Force max component initial, final = 0.0528337 1.14538e-11 Final line search alpha, max atom move = 1 1.14538e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4983 | 0.4983 | 0.4983 | 0.0 | 86.96 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.12 Comm | 0.018096 | 0.018096 | 0.018096 | 0.0 | 3.16 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.12 Other | | 0.05505 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 90127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90127 -389.2657 -389.2657 -23.121495 -40.747799 -17.609043 -11.007644 -389.2657 0 90200 -389.26571 -389.26571 0.18322327 0.97485238 0.068857779 -0.49404035 -389.26571 0 90300 -389.26571 -389.26571 -0.0064503052 0.069381351 -0.27517977 0.18644751 -389.26571 0 90400 -389.26571 -389.26571 0.00058872269 -0.023621797 0.032113709 -0.0067257439 -389.26571 0 90500 -389.26571 -389.26571 -0.001336712 0.00011874799 -0.0022547549 -0.0018741291 -389.26571 0 90600 -389.26571 -389.26571 -8.4800403e-06 -8.3294009e-06 -9.0732645e-06 -8.0374555e-06 -389.26571 0 90700 -389.26571 -389.26571 3.2936585e-08 2.7878889e-08 3.2861682e-08 3.8069185e-08 -389.26571 0 90800 -389.26571 -389.26571 -8.2863815e-09 -1.9679995e-09 5.4780261e-09 -2.8369171e-08 -389.26571 0 90855 -389.26571 -389.26571 4.5511801e-09 1.268805e-09 6.1494082e-09 6.2353272e-09 -389.26571 0 Loop time of 0.547455 on 1 procs for 728 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 = -389.265699346 -389.265710561 -389.265710561 Force two-norm initial, final = 0.0560628 1.09209e-11 Force max component initial, final = 0.0490812 7.51025e-12 Final line search alpha, max atom move = 1 7.51025e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47375 | 0.47375 | 0.47375 | 0.0 | 86.54 Neigh | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.39 Comm | 0.016869 | 0.016869 | 0.016869 | 0.0 | 3.08 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.05393 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 90855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90855 -389.26874 -389.26874 -23.164666 -38.920872 -17.712256 -12.860869 -389.26874 0 90900 -389.26876 -389.26876 0.72130265 -0.85824313 2.6992427 0.32290836 -389.26876 0 91000 -389.26876 -389.26876 0.013851308 -0.0070786532 -0.088026759 0.13665934 -389.26876 0 91064 -389.26876 -389.26876 0.00094324115 0.004780457 0.017579047 -0.019529781 -389.26876 0 Loop time of 0.171463 on 1 procs for 209 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 = -389.268743615 -389.268756078 -389.268756078 Force two-norm initial, final = 0.0548956 3.58196e-05 Force max component initial, final = 0.046879 2.35222e-05 Final line search alpha, max atom move = 1 2.35222e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14651 | 0.14651 | 0.14651 | 0.0 | 85.45 Neigh | 0.0025434 | 0.0025434 | 0.0025434 | 0.0 | 1.48 Comm | 0.005631 | 0.005631 | 0.005631 | 0.0 | 3.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.12 Other | | 0.01653 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 91064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91064 -389.27199 -389.27199 -22.067948 -35.456819 -17.600319 -13.146705 -389.27199 0 91100 -389.272 -389.272 -0.24334844 -1.2186988 -0.80191445 1.2905679 -389.272 0 91200 -389.272 -389.272 0.16025403 0.27646786 -0.0081305054 0.21242475 -389.272 0 91300 -389.272 -389.272 0.0054462129 -0.030447031 0.031627051 0.015158619 -389.272 0 91400 -389.272 -389.272 0.012603707 0.017320097 0.0027025899 0.017788435 -389.272 0 91500 -389.272 -389.272 -4.4530138e-05 -3.4459688e-05 -4.6376033e-05 -5.2754692e-05 -389.272 0 91561 -389.272 -389.272 6.0316995e-07 1.1187015e-06 -1.0001636e-07 7.9082467e-07 -389.272 0 Loop time of 0.391037 on 1 procs for 497 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 = -389.271992421 -389.272004731 -389.272004731 Force two-norm initial, final = 0.0514381 1.71578e-09 Force max component initial, final = 0.0427051 1.3474e-09 Final line search alpha, max atom move = 1 1.3474e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33791 | 0.33791 | 0.33791 | 0.0 | 86.41 Neigh | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.54 Comm | 0.011866 | 0.011866 | 0.011866 | 0.0 | 3.03 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.12 Other | | 0.03861 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 91561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91561 -389.27543 -389.27543 -20.382046 -31.123204 -17.511621 -12.511312 -389.27543 0 91600 -389.27544 -389.27544 0.86058765 0.85618621 0.87141385 0.85416289 -389.27544 0 91700 -389.27544 -389.27544 0.24159436 0.081592111 0.36406881 0.27912216 -389.27544 0 91800 -389.27544 -389.27544 -0.028192136 -0.027848241 0.000189811 -0.056917979 -389.27544 0 91900 -389.27544 -389.27544 0.034906886 0.026424635 0.036713346 0.041582677 -389.27544 0 92000 -389.27544 -389.27544 6.68188e-06 -7.8387264e-05 1.56487e-05 8.2784205e-05 -389.27544 0 92018 -389.27544 -389.27544 1.3628758e-06 9.5101227e-05 3.8107932e-06 -9.4823393e-05 -389.27544 0 Loop time of 0.341862 on 1 procs for 457 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 = -389.275431371 -389.275442817 -389.275442817 Force two-norm initial, final = 0.0468415 1.67622e-07 Force max component initial, final = 0.0374843 1.14538e-07 Final line search alpha, max atom move = 1 1.14538e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29529 | 0.29529 | 0.29529 | 0.0 | 86.38 Neigh | 0.00247 | 0.00247 | 0.00247 | 0.0 | 0.72 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 3.08 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.19 Other | | 0.03283 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 92018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92018 -389.27905 -389.27905 -18.650245 -26.699533 -17.397924 -11.853277 -389.27905 0 92100 -389.27906 -389.27906 -0.36443266 -0.65437325 -0.12954698 -0.30937773 -389.27906 0 92200 -389.27906 -389.27906 -0.020205988 -0.039663892 -0.011111673 -0.0098424001 -389.27906 0 92300 -389.27906 -389.27906 -0.0016062043 -0.0034078339 -9.682769e-05 -0.0013139514 -389.27906 0 92400 -389.27906 -389.27906 -3.4804597e-06 0.00019270586 -0.00041075665 0.00020760941 -389.27906 0 92500 -389.27906 -389.27906 1.0551387e-07 -6.4230892e-08 4.1584894e-07 -3.5076428e-08 -389.27906 0 92600 -389.27906 -389.27906 5.6209067e-08 7.5351017e-08 6.9303014e-08 2.3973172e-08 -389.27906 0 92685 -389.27906 -389.27906 1.2608884e-09 2.0008348e-09 1.8411588e-09 -5.9328467e-11 -389.27906 0 Loop time of 0.519795 on 1 procs for 667 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 = -389.279045195 -389.279055836 -389.279055836 Force two-norm initial, final = 0.0422971 4.11848e-12 Force max component initial, final = 0.0321554 2.40969e-12 Final line search alpha, max atom move = 1 2.40969e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45015 | 0.45015 | 0.45015 | 0.0 | 86.60 Neigh | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.18 Comm | 0.0162 | 0.0162 | 0.0162 | 0.0 | 3.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.0518 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 92685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92685 -389.28282 -389.28282 -16.922434 -22.339274 -17.252738 -11.17529 -389.28282 0 92700 -389.28283 -389.28283 0.69093405 0.67431849 0.69624691 0.70223675 -389.28283 0 92800 -389.28283 -389.28283 -0.0079386987 -0.0076193965 -0.0082770287 -0.0079196708 -389.28283 0 92900 -389.28283 -389.28283 -0.0025639935 -0.003017042 -0.0021997927 -0.0024751458 -389.28283 0 93000 -389.28283 -389.28283 -5.6340192e-05 -5.3682407e-05 -5.4766961e-05 -6.0571206e-05 -389.28283 0 93100 -389.28283 -389.28283 5.6267258e-07 5.6770772e-07 5.6477064e-07 5.5553938e-07 -389.28283 0 93200 -389.28283 -389.28283 1.1119077e-08 1.2167e-08 1.1784021e-08 9.4062092e-09 -389.28283 0 93248 -389.28283 -389.28283 9.443223e-09 1.0543689e-08 7.9862173e-09 9.7997628e-09 -389.28283 0 Loop time of 0.428624 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282819829 -389.282829734 -389.282829734 Force two-norm initial, final = 0.0380005 2.11729e-11 Force max component initial, final = 0.0269034 1.26978e-11 Final line search alpha, max atom move = 1 1.26978e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37244 | 0.37244 | 0.37244 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013478 | 0.013478 | 0.013478 | 0.0 | 3.14 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.04206 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 93248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93248 -389.28674 -389.28674 -15.156771 -18.122455 -16.932752 -10.415106 -389.28674 0 93300 -389.28675 -389.28675 -1.4673796 -1.4437342 -1.3909354 -1.5674693 -389.28675 0 93400 -389.28675 -389.28675 -0.0044254797 -0.032073215 -0.0039803756 0.022777152 -389.28675 0 93454 -389.28675 -389.28675 -0.0011160457 -0.0012217629 -0.0011317825 -0.00099459171 -389.28675 0 Loop time of 0.146232 on 1 procs for 206 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 = -389.28674058 -389.286749754 -389.286749754 Force two-norm initial, final = 0.0339339 2.78106e-06 Force max component initial, final = 0.0218244 1.47133e-06 Final line search alpha, max atom move = 1 1.47133e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12567 | 0.12567 | 0.12567 | 0.0 | 85.94 Neigh | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.99 Comm | 0.0044968 | 0.0044968 | 0.0044968 | 0.0 | 3.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.12 Other | | 0.01443 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 93454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93454 -389.29079 -389.29079 -13.536492 -14.272479 -16.609909 -9.7270894 -389.29079 0 93500 -389.2908 -389.2908 -0.49990341 -1.3616461 -0.55583249 0.41776831 -389.2908 0 93600 -389.2908 -389.2908 -0.010729961 -0.04310227 -0.086322074 0.09723446 -389.2908 0 93700 -389.2908 -389.2908 -0.019159094 -0.020225468 0.072052237 -0.10930405 -389.2908 0 93764 -389.2908 -389.2908 -0.0020785526 -0.014940241 0.027655836 -0.018951252 -389.2908 0 Loop time of 0.234362 on 1 procs for 310 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 = -389.290791714 -389.290800269 -389.290800269 Force two-norm initial, final = 0.0304949 6.41803e-05 Force max component initial, final = 0.0200024 3.33039e-05 Final line search alpha, max atom move = 1 3.33039e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20397 | 0.20397 | 0.20397 | 0.0 | 87.03 Neigh | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.30 Comm | 0.0072796 | 0.0072796 | 0.0072796 | 0.0 | 3.11 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.11 Other | | 0.02208 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 93764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93764 -389.29496 -389.29496 -12.13234 -10.931334 -16.286251 -9.1794353 -389.29496 0 93800 -389.29496 -389.29496 0.2656563 0.8638716 0.29876056 -0.36566326 -389.29496 0 93900 -389.29496 -389.29496 0.67048221 0.62570027 0.69034362 0.69540274 -389.29496 0 94000 -389.29497 -389.29497 0.056072141 0.22277502 0.011987037 -0.066545635 -389.29497 0 94100 -389.29497 -389.29497 0.076359488 0.072718889 0.13997053 0.016389047 -389.29497 0 94159 -389.29497 -389.29497 -0.00011865413 0.00012999517 -0.00043140319 -5.4554381e-05 -389.29497 0 Loop time of 0.297635 on 1 procs for 395 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 = -389.294956986 -389.294965079 -389.294965079 Force two-norm initial, final = 0.0278017 7.17866e-06 Force max component initial, final = 0.0196122 1.75774e-06 Final line search alpha, max atom move = 1 1.75774e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25867 | 0.25867 | 0.25867 | 0.0 | 86.91 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.24 Comm | 0.0093248 | 0.0093248 | 0.0093248 | 0.0 | 3.13 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.13 Other | | 0.02848 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 94159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94159 -389.29922 -389.29922 -10.982841 -8.1475293 -16.04928 -8.751714 -389.29922 0 94200 -389.29923 -389.29923 -0.021550225 0.043640536 0.063668946 -0.17196016 -389.29923 0 94300 -389.29923 -389.29923 0.00021742161 -0.0036912458 0.0012033427 0.0031401679 -389.29923 0 94400 -389.29923 -389.29923 8.3832282e-06 -4.6536613e-06 2.2868732e-05 6.9346133e-06 -389.29923 0 94500 -389.29923 -389.29923 1.0949764e-06 1.2499748e-06 9.3104247e-07 1.1039119e-06 -389.29923 0 94600 -389.29923 -389.29923 -1.174171e-08 -1.2605195e-08 -1.2874944e-08 -9.7449915e-09 -389.29923 0 94700 -389.29923 -389.29923 1.3955691e-09 1.0801896e-08 -7.6818593e-09 1.0666704e-09 -389.29923 0 94741 -389.29923 -389.29923 -9.0724176e-10 1.3954562e-10 -1.7179208e-09 -1.1433501e-09 -389.29923 0 Loop time of 0.460749 on 1 procs for 582 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 = -389.299219486 -389.29922717 -389.29922717 Force two-norm initial, final = 0.0258902 2.83925e-12 Force max component initial, final = 0.0193265 2.06869e-12 Final line search alpha, max atom move = 1 2.06869e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3982 | 0.3982 | 0.3982 | 0.0 | 86.42 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.15 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 3.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04606 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 94741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94741 -389.30356 -389.30356 -10.114407 -6.019292 -15.813696 -8.5102342 -389.30356 0 94800 -389.30357 -389.30357 0.062660783 0.068770498 0.0031825985 0.11602925 -389.30357 0 94900 -389.30357 -389.30357 -0.0074668652 0.029408383 0.016633831 -0.068442809 -389.30357 0 95000 -389.30357 -389.30357 -0.0015574122 -0.013170657 -0.0044170782 0.012915499 -389.30357 0 95095 -389.30357 -389.30357 -0.00041771495 0.0016048126 -0.0024559931 -0.00040196435 -389.30357 0 Loop time of 0.267302 on 1 procs for 354 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 = -389.303561114 -389.303568523 -389.303568523 Force two-norm initial, final = 0.0246344 3.63693e-06 Force max component initial, final = 0.0190425 2.95742e-06 Final line search alpha, max atom move = 1 2.95742e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23141 | 0.23141 | 0.23141 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080526 | 0.0080526 | 0.0080526 | 0.0 | 3.01 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.13 Other | | 0.02741 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 95095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95095 -389.30796 -389.30796 -9.5540094 -4.5783572 -15.623074 -8.4605964 -389.30796 0 95100 -389.30797 -389.30797 -0.22808171 0.30700232 -0.74574815 -0.2454993 -389.30797 0 95200 -389.30797 -389.30797 0.010102346 0.010958559 0.0042468608 0.015101618 -389.30797 0 95300 -389.30797 -389.30797 -9.0499443e-05 -9.8129518e-05 -8.9785972e-05 -8.3582839e-05 -389.30797 0 95400 -389.30797 -389.30797 2.304513e-06 2.1961338e-06 2.555028e-06 2.1623771e-06 -389.30797 0 95500 -389.30797 -389.30797 1.604748e-07 1.7684742e-07 1.8660701e-07 1.1796996e-07 -389.30797 0 95600 -389.30797 -389.30797 4.7370716e-10 4.8227229e-08 -2.8758294e-08 -1.8047814e-08 -389.30797 0 95658 -389.30797 -389.30797 1.5195237e-09 -3.5561993e-09 2.6167834e-09 5.4979869e-09 -389.30797 0 Loop time of 0.439275 on 1 procs for 563 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 = -389.307962836 -389.30797006 -389.30797006 Force two-norm initial, final = 0.0239287 1.06762e-11 Force max component initial, final = 0.0188126 6.62037e-12 Final line search alpha, max atom move = 1 6.62037e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38162 | 0.38162 | 0.38162 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013382 | 0.013382 | 0.013382 | 0.0 | 3.05 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04363 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 95658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95658 -389.3124 -389.3124 -9.2916672 -3.8271325 -15.454618 -8.5932507 -389.3124 0 95700 -389.31241 -389.31241 -0.32088768 -0.45893098 -0.47710829 -0.026623769 -389.31241 0 95800 -389.31241 -389.31241 -0.036506595 -0.042394102 -0.020606421 -0.046519263 -389.31241 0 95900 -389.31241 -389.31241 -0.00050410227 -0.00025107492 -0.00035969393 -0.00090153796 -389.31241 0 96000 -389.31241 -389.31241 -5.0959744e-05 0.00041821924 -0.00013755243 -0.00043354604 -389.31241 0 96100 -389.31241 -389.31241 2.6859764e-06 2.5072858e-06 2.7245721e-06 2.8260713e-06 -389.31241 0 96200 -389.31241 -389.31241 -1.4586185e-09 -7.1567293e-10 -1.1352272e-09 -2.5249553e-09 -389.31241 0 96213 -389.31241 -389.31241 1.0579897e-09 7.7099709e-10 -1.2759622e-09 3.6789341e-09 -389.31241 0 Loop time of 0.41401 on 1 procs for 555 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 = -389.312404507 -389.312411618 -389.312411618 Force two-norm initial, final = 0.0236105 6.57639e-12 Force max component initial, final = 0.0186095 4.4299e-12 Final line search alpha, max atom move = 1 4.4299e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36094 | 0.36094 | 0.36094 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01258 | 0.01258 | 0.01258 | 0.0 | 3.04 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.13 Other | | 0.03986 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 96213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96213 -389.31686 -389.31686 -9.2944635 -3.6803061 -15.313689 -8.8893953 -389.31686 0 96300 -389.31687 -389.31687 0.020848834 -0.042423059 0.099818707 0.005150854 -389.31687 0 96398 -389.31687 -389.31687 -0.0031398594 -0.0018889656 -0.0037188781 -0.0038117344 -389.31687 0 Loop time of 0.139254 on 1 procs for 185 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 = -389.316864911 -389.316871959 -389.316871959 Force two-norm initial, final = 0.0235751 8.17977e-06 Force max component initial, final = 0.0184395 4.58974e-06 Final line search alpha, max atom move = 1 4.58974e-06 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12099 | 0.12099 | 0.12099 | 0.0 | 86.89 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.51 Comm | 0.0042026 | 0.0042026 | 0.0042026 | 0.0 | 3.02 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.12 Other | | 0.01318 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 96398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96398 -389.32132 -389.32132 -8.5276994 -2.0295611 -14.973645 -8.5798927 -389.32132 0 96400 -389.32132 -389.32132 -0.9537535 -6.6035782 4.4386568 -0.6963391 -389.32132 0 96500 -389.32132 -389.32132 0.10661969 0.16950035 0.1944901 -0.044131369 -389.32132 0 96600 -389.32132 -389.32132 -0.0070617431 -0.032002813 -0.02451195 0.035329533 -389.32132 0 96700 -389.32132 -389.32132 -0.00056471926 0.0022833636 0.0043038332 -0.0082813546 -389.32132 0 96800 -389.32132 -389.32132 8.0773733e-05 0.00035461997 0.00043697696 -0.00054927573 -389.32132 0 96900 -389.32132 -389.32132 6.5780714e-09 -1.0650375e-07 6.0285139e-08 6.595283e-08 -389.32132 0 97000 -389.32132 -389.32132 7.6250733e-10 1.4301095e-09 5.5468106e-10 3.0273143e-10 -389.32132 0 97100 -389.32132 -389.32132 9.1965314e-10 1.1159101e-09 3.7827022e-11 1.6052223e-09 -389.32132 0 97200 -389.32132 -389.32132 5.7796614e-10 1.1970302e-09 -1.07822e-10 6.4469024e-10 -389.32132 0 97261 -389.32132 -389.32132 1.1661027e-11 -4.0106209e-11 5.8478593e-10 -5.0969664e-10 -389.32132 0 Loop time of 0.640407 on 1 procs for 863 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 = -389.321317849 -389.321324475 -389.321324475 Force two-norm initial, final = 0.0226839 1.23591e-12 Force max component initial, final = 0.0180298 7.04139e-13 Final line search alpha, max atom move = 1 7.04139e-13 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55768 | 0.55768 | 0.55768 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 3.06 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.06223 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 97261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97261 -389.32573 -389.32573 -7.5876911 -0.12487296 -14.551183 -8.0870179 -389.32573 0 97300 -389.32573 -389.32573 -0.51354419 -0.56203295 -0.5110434 -0.46755623 -389.32573 0 97400 -389.32573 -389.32573 0.075385699 0.23866454 -0.016137735 0.0036302953 -389.32573 0 97500 -389.32573 -389.32573 0.0055344416 -0.043783328 0.015351254 0.045035398 -389.32573 0 97600 -389.32573 -389.32573 0.0035716761 0.019065251 -0.00076058459 -0.0075896378 -389.32573 0 97700 -389.32573 -389.32573 -3.1552776e-07 -1.4357298e-06 -1.8564955e-06 2.3456421e-06 -389.32573 0 97800 -389.32573 -389.32573 -8.1220233e-10 -2.8318319e-10 -9.0759466e-10 -1.2458291e-09 -389.32573 0 97900 -389.32573 -389.32573 4.4140735e-09 5.7853988e-09 8.8119149e-09 -1.3550932e-09 -389.32573 0 97975 -389.32573 -389.32573 9.1935909e-10 1.1745727e-09 5.414218e-10 1.0420828e-09 -389.32573 0 Loop time of 0.549168 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325727462 -389.325733562 -389.325733562 Force two-norm initial, final = 0.0217428 2.35404e-12 Force max component initial, final = 0.0175208 1.41426e-12 Final line search alpha, max atom move = 1 1.41426e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47704 | 0.47704 | 0.47704 | 0.0 | 86.87 Neigh | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.19 Comm | 0.016738 | 0.016738 | 0.016738 | 0.0 | 3.05 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.05354 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 97975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97975 -389.33006 -389.33006 -6.921347 1.1473725 -14.148866 -7.7625479 -389.33006 0 98000 -389.33006 -389.33006 -0.059557266 -1.2177594 0.30391294 0.73517468 -389.33006 0 98079 -389.33006 -389.33006 0.025931835 0.020901358 0.032980941 0.023913205 -389.33006 0 Loop time of 0.0710812 on 1 procs for 104 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 = -389.330056613 -389.330062256 -389.330062256 Force two-norm initial, final = 0.0210969 5.58314e-05 Force max component initial, final = 0.0170362 3.97114e-05 Final line search alpha, max atom move = 1 3.97114e-05 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061505 | 0.061505 | 0.061505 | 0.0 | 86.53 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.95 Comm | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 3.08 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.14 Other | | 0.006584 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 98079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98079 -389.33427 -389.33427 -6.459235 1.882372 -13.720526 -7.5395511 -389.33427 0 98100 -389.33427 -389.33427 0.28320049 0.4554088 0.31948857 0.07470411 -389.33427 0 98200 -389.33427 -389.33427 0.26186674 0.13904712 0.53842395 0.10812916 -389.33427 0 98284 -389.33427 -389.33427 0.071689337 0.082735772 0.048512843 0.083819395 -389.33427 0 Loop time of 0.158308 on 1 procs for 205 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 = -389.334268022 -389.334273238 -389.334273238 Force two-norm initial, final = 0.0205183 0.000166363 Force max component initial, final = 0.0165203 0.000100923 Final line search alpha, max atom move = 1 0.000100923 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13643 | 0.13643 | 0.13643 | 0.0 | 86.18 Neigh | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.88 Comm | 0.0049419 | 0.0049419 | 0.0049419 | 0.0 | 3.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.11 Other | | 0.01534 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 98284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98284 -389.33832 -389.33832 -6.1717778 2.1752924 -13.332998 -7.3576274 -389.33832 0 98300 -389.33833 -389.33833 -1.4689014 -1.4079641 -1.6309397 -1.3678003 -389.33833 0 98400 -389.33833 -389.33833 -0.00033062452 -0.014575634 0.0077755277 0.005808233 -389.33833 0 98500 -389.33833 -389.33833 -0.0019541636 -0.0021433195 -0.0018184034 -0.0019007679 -389.33833 0 98600 -389.33833 -389.33833 7.99731e-07 -2.1788832e-06 7.1471216e-06 -2.5690454e-06 -389.33833 0 98700 -389.33833 -389.33833 -1.0957359e-08 -2.971287e-11 -1.5989054e-08 -1.685331e-08 -389.33833 0 98780 -389.33833 -389.33833 6.9064199e-09 -8.2571551e-09 -5.1700595e-09 3.4146474e-08 -389.33833 0 Loop time of 0.381126 on 1 procs for 496 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 = -389.338323868 -389.338328651 -389.338328651 Force two-norm initial, final = 0.0199584 4.66439e-11 Force max component initial, final = 0.0160535 4.11137e-11 Final line search alpha, max atom move = 1 4.11137e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33013 | 0.33013 | 0.33013 | 0.0 | 86.62 Neigh | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.26 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 3.21 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.12 Other | | 0.03724 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 98780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98780 -389.34219 -389.34219 -6.1785225 1.8828567 -13.006254 -7.4121699 -389.34219 0 98800 -389.34219 -389.34219 -0.0035175168 0.15866189 -0.064630586 -0.10458385 -389.34219 0 98900 -389.34219 -389.34219 -0.00055727836 0.00045374532 -0.00076644948 -0.0013591309 -389.34219 0 99000 -389.34219 -389.34219 -6.0417973e-05 -4.9852385e-05 -8.1635389e-05 -4.9766144e-05 -389.34219 0 99100 -389.34219 -389.34219 5.0755321e-09 1.523025e-08 -3.749185e-08 3.7488196e-08 -389.34219 0 99177 -389.34219 -389.34219 1.6428809e-08 1.679534e-08 1.7430645e-08 1.5060444e-08 -389.34219 0 Loop time of 0.315236 on 1 procs for 397 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 = -389.342185934 -389.34219034 -389.34219034 Force two-norm initial, final = 0.0195093 4.04384e-11 Force max component initial, final = 0.0156599 2.09871e-11 Final line search alpha, max atom move = 1 2.09871e-11 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27346 | 0.27346 | 0.27346 | 0.0 | 86.75 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.22 Comm | 0.0097482 | 0.0097482 | 0.0097482 | 0.0 | 3.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.12 Other | | 0.03089 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 99177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99177 -389.34582 -389.34582 -6.2644132 1.3066534 -12.634018 -7.4658752 -389.34582 0 99200 -389.34582 -389.34582 -0.031015277 -0.06896482 0.042340443 -0.066421454 -389.34582 0 99300 -389.34582 -389.34582 -0.01723357 -0.018574909 -0.015533666 -0.017592136 -389.34582 0 99400 -389.34582 -389.34582 -3.0324448e-06 -0.00047219069 0.00014423914 0.00031885422 -389.34582 0 99500 -389.34582 -389.34582 6.2897011e-07 6.850987e-07 6.6084151e-07 5.4097011e-07 -389.34582 0 99600 -389.34582 -389.34582 -1.0146054e-08 -6.0941113e-09 -7.9712325e-09 -1.6372818e-08 -389.34582 0 99671 -389.34582 -389.34582 -6.288283e-10 1.1875654e-09 2.7279376e-10 -3.3468441e-09 -389.34582 0 Loop time of 0.362835 on 1 procs for 494 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 = -389.345816306 -389.345820335 -389.345820335 Force two-norm initial, final = 0.0189891 5.41349e-12 Force max component initial, final = 0.0152116 4.02965e-12 Final line search alpha, max atom move = 1 4.02965e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3142 | 0.3142 | 0.3142 | 0.0 | 86.60 Neigh | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.29 Comm | 0.011346 | 0.011346 | 0.011346 | 0.0 | 3.13 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.11 Other | | 0.0357 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 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 : 99671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99671 -389.34918 -389.34918 -6.4500641 0.48270456 -12.259659 -7.5732381 -389.34918 0 99700 -389.34918 -389.34918 -0.0085040379 0.43967166 -0.74786455 0.28268077 -389.34918 0 99800 -389.34918 -389.34918 -0.011832499 -0.018397168 -0.0067970239 -0.010303304 -389.34918 0 99900 -389.34918 -389.34918 -4.8054354e-05 0.00036731412 -0.00048627276 -2.5204419e-05 -389.34918 0 99958 -389.34918 -389.34918 -4.6563507e-06 5.6999665e-05 -7.17873e-05 8.1858292e-07 -389.34918 0 Loop time of 0.205119 on 1 procs for 287 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 = -389.349177363 -389.349181027 -389.349181027 Force two-norm initial, final = 0.018512 1.13984e-07 Force max component initial, final = 0.0147607 8.64325e-08 Final line search alpha, max atom move = 1 8.64325e-08 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17751 | 0.17751 | 0.17751 | 0.0 | 86.54 Neigh | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.47 Comm | 0.0064535 | 0.0064535 | 0.0064535 | 0.0 | 3.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.11 Other | | 0.01992 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 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 : 99958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99958 -389.35223 -389.35223 -6.4423727 0.10716398 -11.838284 -7.5959977 -389.35223 0 100000 -389.35224 -389.35224 0.031932129 0.062733551 -0.21396278 0.24702562 -389.35224 0 100100 -389.35224 -389.35224 -0.0019542036 -0.014378129 0.0033260038 0.0051895144 -389.35224 0 100200 -389.35224 -389.35224 -3.4816934e-05 -8.3051679e-05 0.00010033064 -0.00012172976 -389.35224 0 100300 -389.35224 -389.35224 3.5472183e-07 3.0256542e-06 -7.921906e-07 -1.1692981e-06 -389.35224 0 100349 -389.35224 -389.35224 -2.5575253e-09 4.1528031e-07 1.9225281e-07 -6.152057e-07 -389.35224 0 Loop time of 0.314524 on 1 procs for 391 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 = -389.352233253 -389.352236516 -389.352236516 Force two-norm initial, final = 0.0179769 9.36419e-10 Force max component initial, final = 0.0142532 7.40703e-10 Final line search alpha, max atom move = 1 7.40703e-10 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27168 | 0.27168 | 0.27168 | 0.0 | 86.38 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.22 Comm | 0.010054 | 0.010054 | 0.010054 | 0.0 | 3.20 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.12 Other | | 0.03164 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 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 : 100349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100349 -389.35495 -389.35495 -6.4236395 -0.26818856 -11.398605 -7.6041247 -389.35495 0 100400 -389.35495 -389.35495 -0.33237285 -0.13107623 -0.33206239 -0.53397992 -389.35495 0 100500 -389.35495 -389.35495 -0.016105178 -0.019884198 0.0036153002 -0.032046636 -389.35495 0 100600 -389.35495 -389.35495 -3.057292e-06 0.00018899861 0.00048085605 -0.00067902654 -389.35495 0 100700 -389.35495 -389.35495 2.2954157e-06 3.9427923e-06 2.283307e-06 6.6014792e-07 -389.35495 0 100800 -389.35495 -389.35495 2.6371619e-09 -1.8781401e-09 3.5168915e-09 6.2727344e-09 -389.35495 0 100893 -389.35495 -389.35495 1.929648e-09 2.0202525e-09 -1.518812e-09 5.2875036e-09 -389.35495 0 Loop time of 0.428811 on 1 procs for 544 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 = -389.354950465 -389.354953332 -389.354953332 Force two-norm initial, final = 0.0174267 8.51131e-12 Force max component initial, final = 0.0137237 6.36605e-12 Final line search alpha, max atom move = 1 6.36605e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37059 | 0.37059 | 0.37059 | 0.0 | 86.42 Neigh | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.21 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 3.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.04344 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 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 : 100893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100893 -389.3573 -389.3573 -6.4600664 -0.81564443 -10.953887 -7.6106674 -389.3573 0 100900 -389.3573 -389.3573 -2.5836696 -0.044776004 -5.1702063 -2.5360265 -389.3573 0 101000 -389.3573 -389.3573 -0.014328483 -0.0022343731 -0.017521593 -0.023229483 -389.3573 0 101100 -389.3573 -389.3573 0.00038455539 0.00028494936 0.00058430044 0.00028441637 -389.3573 0 101200 -389.3573 -389.3573 -1.6123512e-08 3.5135588e-08 -1.3412601e-07 5.0619887e-08 -389.3573 0 101300 -389.3573 -389.3573 4.4575258e-09 -2.7477133e-08 1.3271812e-08 2.7577899e-08 -389.3573 0 101357 -389.3573 -389.3573 1.8004606e-08 -2.8623492e-08 5.5099512e-08 2.7537797e-08 -389.3573 0 Loop time of 0.342833 on 1 procs for 464 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 = -389.357296284 -389.35729877 -389.35729877 Force two-norm initial, final = 0.0168987 8.29447e-11 Force max component initial, final = 0.0131882 6.63382e-11 Final line search alpha, max atom move = 1 6.63382e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29724 | 0.29724 | 0.29724 | 0.0 | 86.70 Neigh | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.30 Comm | 0.010662 | 0.010662 | 0.010662 | 0.0 | 3.11 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.12 Other | | 0.0334 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 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 : 101357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101357 -389.35924 -389.35924 -5.7751589 -0.026436383 -10.500112 -6.7989288 -389.35924 0 101400 -389.35924 -389.35924 0.023357562 0.87112568 -0.66047198 -0.14058102 -389.35924 0 101500 -389.35924 -389.35924 0.0051137252 0.0045370861 -0.0013054352 0.012109525 -389.35924 0 101600 -389.35924 -389.35924 -0.003902458 -0.0055054442 -0.0015203767 -0.0046815531 -389.35924 0 101700 -389.35924 -389.35924 -1.51981e-05 -0.00012522562 0.00015271172 -7.3080395e-05 -389.35924 0 101800 -389.35924 -389.35924 2.176132e-08 4.3187409e-08 1.9113819e-08 2.9827308e-09 -389.35924 0 101900 -389.35924 -389.35924 -3.6872558e-09 -3.5378827e-09 -6.1563583e-09 -1.3675263e-09 -389.35924 0 102000 -389.35924 -389.35924 3.005431e-09 5.4690218e-09 1.3281044e-09 2.219167e-09 -389.35924 0 102003 -389.35924 -389.35924 -1.6567627e-09 -2.2750148e-09 -1.8810259e-09 -8.1424747e-10 -389.35924 0 Loop time of 0.490656 on 1 procs for 646 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 = -389.359241904 -389.359243773 -389.359243773 Force two-norm initial, final = 0.0156995 4.21399e-12 Force max component initial, final = 0.0126417 2.73898e-12 Final line search alpha, max atom move = 1 2.73898e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42685 | 0.42685 | 0.42685 | 0.0 | 87.00 Neigh | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.14 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 3.12 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04701 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 102003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102003 -389.36077 -389.36077 -4.5398222 1.7940104 -10.038218 -5.3752587 -389.36077 0 102100 -389.36077 -389.36077 0.055182229 0.043618129 0.048646977 0.073281582 -389.36077 0 102200 -389.36077 -389.36077 0.00059539731 0.0001674701 0.00014334096 0.0014753809 -389.36077 0 102300 -389.36077 -389.36077 -7.9783361e-07 -2.2985195e-06 -1.8175845e-06 1.7226032e-06 -389.36077 0 102400 -389.36077 -389.36077 3.520866e-07 9.1766421e-08 7.0913823e-07 2.5535515e-07 -389.36077 0 102500 -389.36077 -389.36077 2.3239703e-09 1.3887063e-09 4.564884e-09 1.0183205e-09 -389.36077 0 102526 -389.36077 -389.36077 -1.8424419e-08 -2.5128387e-08 -2.2182357e-08 -7.9625134e-09 -389.36077 0 Loop time of 0.374953 on 1 procs for 523 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 = -389.360769136 -389.36077032 -389.36077032 Force two-norm initial, final = 0.0143054 4.15487e-11 Force max component initial, final = 0.0120855 3.02528e-11 Final line search alpha, max atom move = 1 3.02528e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32741 | 0.32741 | 0.32741 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011221 | 0.011221 | 0.011221 | 0.0 | 2.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.12 Other | | 0.03578 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 102526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102526 -389.36186 -389.36186 -3.3170209 3.5442853 -9.5629646 -3.9323833 -389.36186 0 102600 -389.36186 -389.36186 -0.088758376 -0.13529793 -0.13644119 0.0054639887 -389.36186 0 102700 -389.36186 -389.36186 -0.0050197168 -0.0059410169 -0.006486987 -0.0026311463 -389.36186 0 102800 -389.36186 -389.36186 -0.0039388229 -0.0037599853 -0.0040170204 -0.004039463 -389.36186 0 102854 -389.36186 -389.36186 -0.00088954488 -0.0010299532 -0.0024099493 0.00077126793 -389.36186 0 Loop time of 0.242679 on 1 procs for 328 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 = -389.361862969 -389.361863633 -389.361863633 Force two-norm initial, final = 0.0133935 3.92149e-06 Force max component initial, final = 0.0115133 2.90146e-06 Final line search alpha, max atom move = 1 2.90146e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21042 | 0.21042 | 0.21042 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073316 | 0.0073316 | 0.0073316 | 0.0 | 3.02 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.11 Other | | 0.02461 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 102854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102854 -389.36251 -389.36251 -1.9757126 5.4848695 -9.0457348 -2.3662726 -389.36251 0 102900 -389.36251 -389.36251 -0.015250482 -0.031909153 -0.015230056 0.0013877644 -389.36251 0 102916 -389.36251 -389.36251 -0.012973205 -0.015581253 3.9133463e-05 -0.023377494 -389.36251 0 Loop time of 0.0535092 on 1 procs for 62 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362509201 -389.36250951 -389.36250951 Force two-norm initial, final = 0.0131333 3.39824e-05 Force max component initial, final = 0.0108905 2.8145e-05 Final line search alpha, max atom move = 1 2.8145e-05 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0462 | 0.0462 | 0.0462 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 3.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.11 Other | | 0.005611 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 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 : 102916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102916 -389.36269 -389.36269 -0.59416719 7.4568699 -8.4952462 -0.74412534 -389.36269 0 103000 -389.36269 -389.36269 -0.0011226387 -0.0012239947 -0.0011265308 -0.0010173906 -389.36269 0 103070 -389.36269 -389.36269 -0.0002246306 -3.1950817e-05 -0.00014928247 -0.00049265851 -389.36269 0 Loop time of 0.121142 on 1 procs for 154 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 = -389.362693641 -389.362693787 -389.362693787 Force two-norm initial, final = 0.0136448 6.24665e-07 Force max component initial, final = 0.0102277 5.93127e-07 Final line search alpha, max atom move = 1 5.93127e-07 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10447 | 0.10447 | 0.10447 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040762 | 0.0040762 | 0.0040762 | 0.0 | 3.36 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.02 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.10 Other | | 0.01244 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15419 ave 15419 max 15419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15419 Ave neighs/atom = 132.922 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55984 -388.55984 1656.7879 -418.18854 -418.18854 5806.7408 -388.55984 0 100 -389.2281 -389.2281 -1.592921 45.429664 45.429682 -95.638108 -389.2281 0 200 -389.24732 -389.24732 -41.531363 -24.839622 -43.570629 -56.183838 -389.24732 0 300 -389.24918 -389.24918 -34.135861 -12.485574 -41.133925 -48.788083 -389.24918 0 400 -389.24944 -389.24944 -5.5840453 -9.9929689 -2.6494605 -4.1097066 -389.24944 0 500 -389.24961 -389.24961 -3.3459412 -14.849104 16.682464 -11.871184 -389.24961 0 600 -389.24962 -389.24962 -0.060486434 -0.12494996 -0.063314034 0.0068046883 -389.24962 0 700 -389.24962 -389.24962 0.00015440798 0.082357728 0.064979527 -0.14687403 -389.24962 0 800 -389.24962 -389.24962 -1.5054783e-06 -0.00087513878 0.00053089934 0.00033972301 -389.24962 0 900 -389.24962 -389.24962 -2.6658838e-05 -3.8427506e-05 -2.3808915e-05 -1.7740093e-05 -389.24962 0 1000 -389.24962 -389.24962 -1.5448177e-07 -8.7280795e-08 -2.8033633e-07 -9.5828195e-08 -389.24962 0 1100 -389.24962 -389.24962 -7.8619194e-08 -6.34002e-08 -8.3008973e-08 -8.9448411e-08 -389.24962 0 1200 -389.24962 -389.24962 -5.0109495e-07 -2.2846195e-08 -5.5796091e-07 -9.2247775e-07 -389.24962 0 1300 -389.24962 -389.24962 -8.3796131e-08 -1.5101304e-08 -2.0787168e-07 -2.8415413e-08 -389.24962 0 1335 -389.24962 -389.24962 -1.4206674e-07 -1.0230121e-07 -1.4947827e-07 -1.7442076e-07 -389.24962 0 Loop time of 1.13831 on 1 procs for 1335 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 = -388.559835332 -389.24961879 -389.24961879 Force two-norm initial, final = 7.73655 3.0435e-10 Force max component initial, final = 6.98209 2.09551e-10 Final line search alpha, max atom move = 1 2.09551e-10 Iterations, force evaluations = 1335 2669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83973 | 0.83973 | 0.83973 | 0.0 | 73.77 Neigh | 0.15764 | 0.15764 | 0.15764 | 0.0 | 13.85 Comm | 0.041395 | 0.041395 | 0.041395 | 0.0 | 3.64 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09928 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 400 Dangerous builds = 275 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 : 1335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335 -389.18159 -389.18159 -1586.5278 -1264.6766 -1241.8824 -2253.0245 -389.18159 0 1400 -389.58952 -389.58952 -441.55885 -532.71955 -338.05609 -453.9009 -389.58952 0 1500 -389.62123 -389.62123 162.04572 339.28154 32.6912 114.16442 -389.62123 0 1600 -389.62611 -389.62611 -54.988379 -79.489435 -66.220116 -19.255587 -389.62611 0 1700 -389.62661 -389.62661 -45.918318 -35.331238 -28.988002 -73.435714 -389.62661 0 1800 -389.62686 -389.62686 -7.7973838 -12.135029 -7.321338 -3.9357845 -389.62686 0 1900 -389.62691 -389.62691 1.084557 8.2085422 6.6731614 -11.628033 -389.62691 0 2000 -389.62693 -389.62693 2.5441383 0.4734811 0.097866629 7.0610672 -389.62693 0 2100 -389.62693 -389.62693 -1.5506823 -1.8778611 -1.8299508 -0.94423496 -389.62693 0 2200 -389.62694 -389.62694 0.40120596 0.2640776 0.53325024 0.40629005 -389.62694 0 2300 -389.62694 -389.62694 -0.0066981078 -0.5181203 0.49515542 0.0028705659 -389.62694 0 2400 -389.62694 -389.62694 0.092599274 0.075043614 0.072945882 0.12980833 -389.62694 0 2500 -389.62694 -389.62694 -0.00036416163 -0.0017857135 0.0021859417 -0.0014927131 -389.62694 0 2600 -389.62694 -389.62694 0.00015257269 0.028934291 0.0039088342 -0.032385407 -389.62694 0 2700 -389.62694 -389.62694 0.00023124717 0.00034899323 -1.4054861e-05 0.00035880313 -389.62694 0 2800 -389.62694 -389.62694 9.6685228e-08 5.8187586e-05 -3.6982308e-05 -2.0915222e-05 -389.62694 0 2900 -389.62694 -389.62694 -4.3160351e-08 -7.863149e-09 -5.9634155e-08 -6.1983748e-08 -389.62694 0 3000 -389.62694 -389.62694 -2.5253185e-08 5.8332915e-07 -6.1503988e-07 -4.4048818e-08 -389.62694 0 3100 -389.62694 -389.62694 3.4032747e-08 3.4685836e-08 3.7365157e-08 3.0047247e-08 -389.62694 0 3104 -389.62694 -389.62694 6.3414356e-09 3.2784776e-09 2.9843838e-09 1.2761445e-08 -389.62694 0 Loop time of 1.62009 on 1 procs for 1769 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 = -389.181589822 -389.626935852 -389.626935852 Force two-norm initial, final = 3.62815 1.71219e-11 Force max component initial, final = 2.72111 1.54128e-11 Final line search alpha, max atom move = 1 1.54128e-11 Iterations, force evaluations = 1769 3537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 72.06 Neigh | 0.25294 | 0.25294 | 0.25294 | 0.0 | 15.61 Comm | 0.059766 | 0.059766 | 0.059766 | 0.0 | 3.69 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1396 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 645 Dangerous builds = 501 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3104 -389.29171 -389.29171 859.63308 116.09257 412.95397 2049.8527 -389.29171 0 3200 -389.33172 -389.33172 57.32358 98.071123 13.978406 59.921211 -389.33172 0 3300 -389.3318 -389.3318 -22.588036 -20.548409 -23.811354 -23.404345 -389.3318 0 3400 -389.33181 -389.33181 4.04446 4.7996348 5.0479303 2.2858149 -389.33181 0 3500 -389.33181 -389.33181 -1.7389727 -2.9396667 -1.9083158 -0.3689357 -389.33181 0 3600 -389.33181 -389.33181 -0.094375574 0.0032995153 -0.22475514 -0.061671095 -389.33181 0 3700 -389.33181 -389.33181 -0.10749342 -0.1196142 -0.12418805 -0.078677998 -389.33181 0 3800 -389.33181 -389.33181 -0.02071749 0.0031183824 -0.023363514 -0.041907337 -389.33181 0 3900 -389.33181 -389.33181 0.0035191132 0.003406017 0.0051440312 0.0020072915 -389.33181 0 3908 -389.33181 -389.33181 -0.00059405595 -0.00052069992 -0.00062207929 -0.00063938864 -389.33181 0 Loop time of 0.653845 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 = -389.29171073 -389.331814792 -389.331814792 Force two-norm initial, final = 2.54804 1.43234e-06 Force max component initial, final = 2.46579 7.68068e-07 Final line search alpha, max atom move = 1 7.68068e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52065 | 0.52065 | 0.52065 | 0.0 | 79.63 Neigh | 0.051911 | 0.051911 | 0.051911 | 0.0 | 7.94 Comm | 0.022581 | 0.022581 | 0.022581 | 0.0 | 3.45 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.11 Other | | 0.05782 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3908 -389.33178 -389.33178 -4.5342879 -16.975876 -6.3281566 9.7011689 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3908 -389.33178 -389.33178 -4.5342879 -16.975876 -6.3281566 9.7011689 -389.33178 0 4000 -389.33178 -389.33178 -0.00055448462 0.045697748 -0.030217236 -0.017143965 -389.33178 0 4100 -389.33178 -389.33178 -5.6262033e-07 -3.9421568e-06 -1.1850814e-06 3.4393773e-06 -389.33178 0 4118 -389.33178 -389.33178 -8.2940222e-06 2.0667727e-06 -1.3500846e-05 -1.3447993e-05 -389.33178 0 Loop time of 0.156495 on 1 procs for 210 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 = -389.331777365 -389.331779137 -389.331779137 Force two-norm initial, final = 0.0251416 5.34782e-08 Force max component initial, final = 0.020455 1.62677e-08 Final line search alpha, max atom move = 1 1.62677e-08 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13296 | 0.13296 | 0.13296 | 0.0 | 84.96 Neigh | 0.0032063 | 0.0032063 | 0.0032063 | 0.0 | 2.05 Comm | 0.0050194 | 0.0050194 | 0.0050194 | 0.0 | 3.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.11 Other | | 0.01509 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4118 -389.33179 -389.33179 -4.762706 -16.56677 -6.2926953 8.5713468 -389.33179 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4118 -389.33179 -389.33179 -4.762706 -16.56677 -6.2926953 8.5713468 -389.33179 0 4200 -389.33179 -389.33179 -0.00029000631 -0.00032377285 -0.00025152688 -0.0002947192 -389.33179 0 4300 -389.33179 -389.33179 -2.8888379e-06 -4.2931664e-06 -2.1321199e-06 -2.2412275e-06 -389.33179 0 4400 -389.33179 -389.33179 7.6159744e-08 6.9421093e-08 6.4123069e-08 9.4935071e-08 -389.33179 0 4500 -389.33179 -389.33179 -2.821797e-08 -3.7799606e-08 -3.2662091e-08 -1.4192212e-08 -389.33179 0 4547 -389.33179 -389.33179 7.6012697e-09 6.5906913e-09 7.3604385e-09 8.8526795e-09 -389.33179 0 Loop time of 0.310543 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 = -389.331788672 -389.331790442 -389.331790442 Force two-norm initial, final = 0.0241399 1.75737e-11 Force max component initial, final = 0.0199619 1.06667e-11 Final line search alpha, max atom move = 1 1.06667e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26869 | 0.26869 | 0.26869 | 0.0 | 86.52 Neigh | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.67 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 3.22 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.12 Other | | 0.02935 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4547 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4547 -389.33178 -389.33178 2.4130876 8.2359827 3.1481639 -4.1448838 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4547 -389.33178 -389.33178 2.4130876 8.2359827 3.1481639 -4.1448838 -389.33178 0 4600 -389.33178 -389.33178 0.0049693522 0.00076186785 -0.010050144 0.024196333 -389.33178 0 4700 -389.33178 -389.33178 0.00036751838 0.00038183606 0.00021381559 0.00050690349 -389.33178 0 4800 -389.33178 -389.33178 1.3905504e-06 1.7862535e-06 1.2913611e-06 1.0940365e-06 -389.33178 0 4867 -389.33178 -389.33178 -2.5466551e-08 -1.0307598e-07 1.7665186e-08 9.0111367e-09 -389.33178 0 Loop time of 0.238114 on 1 procs for 320 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 = -389.331778388 -389.331778831 -389.331778831 Force two-norm initial, final = 0.011955 1.67861e-10 Force max component initial, final = 0.00992379 1.24198e-10 Final line search alpha, max atom move = 1 1.24198e-10 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20584 | 0.20584 | 0.20584 | 0.0 | 86.45 Neigh | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.61 Comm | 0.0075967 | 0.0075967 | 0.0075967 | 0.0 | 3.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.12 Other | | 0.02288 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4867 -389.33178 -389.33178 2.3543143 8.3382836 3.1556784 -4.431019 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4867 -389.33178 -389.33178 2.3543143 8.3382836 3.1556784 -4.431019 -389.33178 0 4900 -389.33178 -389.33178 0.0051281642 0.012709811 0.020440257 -0.017765576 -389.33178 0 4958 -389.33178 -389.33178 0.0012481912 0.010500751 -0.013648321 0.006892143 -389.33178 0 Loop time of 0.0733731 on 1 procs for 91 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 = -389.331778695 -389.331779137 -389.331779137 Force two-norm initial, final = 0.0122009 2.39538e-05 Force max component initial, final = 0.0100471 1.64454e-05 Final line search alpha, max atom move = 1 1.64454e-05 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061704 | 0.061704 | 0.061704 | 0.0 | 84.10 Neigh | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 1.96 Comm | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 3.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.11 Other | | 0.007767 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4958 -389.33178 -389.33178 -1.1682318 -4.1705915 -1.5911273 2.2570233 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4958 -389.33178 -389.33178 -1.1682318 -4.1705915 -1.5911273 2.2570233 -389.33178 0 5000 -389.33178 -389.33178 -0.0041298408 -0.008470713 -0.0029398814 -0.00097892798 -389.33178 0 5100 -389.33178 -389.33178 -0.0014339971 -0.0016422138 -0.0012832342 -0.0013765433 -389.33178 0 5200 -389.33178 -389.33178 -1.4453969e-07 -8.790058e-08 -4.9194781e-07 1.4622933e-07 -389.33178 0 5300 -389.33178 -389.33178 6.1493329e-10 -1.748635e-09 2.5581036e-09 1.0353313e-09 -389.33178 0 5400 -389.33178 -389.33178 -8.7696652e-10 -3.4809844e-09 -1.9255544e-09 2.7756392e-09 -389.33178 0 5500 -389.33178 -389.33178 -3.8305319e-10 -1.1357936e-09 3.4002932e-10 -3.5339531e-10 -389.33178 0 5511 -389.33178 -389.33178 -4.9005451e-10 1.6862969e-10 -4.8304135e-10 -1.1557519e-09 -389.33178 0 Loop time of 0.426755 on 1 procs for 553 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 = -389.331777395 -389.331777506 -389.331777506 Force two-norm initial, final = 0.00612818 1.72298e-12 Force max component initial, final = 0.00502531 1.3926e-12 Final line search alpha, max atom move = 1 1.3926e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37013 | 0.37013 | 0.37013 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01348 | 0.01348 | 0.01348 | 0.0 | 3.16 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.04252 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5511 -389.33178 -389.33178 -1.1839178 -4.15556 -1.57553 2.1793367 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5511 -389.33178 -389.33178 -1.1839178 -4.15556 -1.57553 2.1793367 -389.33178 0 5600 -389.33178 -389.33178 0.0003343751 -0.0013065657 0.0018851293 0.00042456175 -389.33178 0 5700 -389.33178 -389.33178 7.1887736e-07 -9.2015465e-05 5.2191751e-05 4.1980346e-05 -389.33178 0 5800 -389.33178 -389.33178 3.4133267e-08 -3.5101134e-07 -2.8817284e-07 7.4158398e-07 -389.33178 0 5900 -389.33178 -389.33178 4.869578e-09 -3.3170638e-08 2.2360173e-08 2.5419198e-08 -389.33178 0 5902 -389.33178 -389.33178 5.1986888e-09 5.2271945e-09 1.5166221e-08 -4.7973487e-09 -389.33178 0 Loop time of 0.291287 on 1 procs for 391 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 = -389.331778721 -389.331778831 -389.331778831 Force two-norm initial, final = 0.00606785 3.14422e-11 Force max component initial, final = 0.00500719 1.82743e-11 Final line search alpha, max atom move = 1 1.82743e-11 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25237 | 0.25237 | 0.25237 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092864 | 0.0092864 | 0.0092864 | 0.0 | 3.19 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.12 Other | | 0.0292 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5902 -389.33178 -389.33178 0.59396355 2.0748753 0.78789718 -1.0808818 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5902 -389.33178 -389.33178 0.59396355 2.0748753 0.78789718 -1.0808818 -389.33178 0 5931 -389.33178 -389.33178 0.010670304 -0.020277526 -0.05129801 0.10358645 -389.33178 0 Loop time of 0.0237861 on 1 procs for 29 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 = -389.33177777 -389.331777797 -389.331777797 Force two-norm initial, final = 0.00302673 0.000142003 Force max component initial, final = 0.00250009 0.000124815 Final line search alpha, max atom move = 1 0.000124815 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020493 | 0.020493 | 0.020493 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.14 Other | | 0.002474 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5931 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5931 -389.33178 -389.33178 0.60084414 2.0608016 0.73700436 -0.99527357 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5931 -389.33178 -389.33178 0.60084414 2.0608016 0.73700436 -0.99527357 -389.33178 0 6000 -389.33178 -389.33178 -0.00015157731 0.00019521732 -0.0031725879 0.0025226387 -389.33178 0 6100 -389.33178 -389.33178 -2.2843264e-05 -5.4466952e-05 -1.0368963e-05 -3.6938764e-06 -389.33178 0 6200 -389.33178 -389.33178 -1.0543897e-06 -4.7877184e-06 3.70534e-07 1.2540155e-06 -389.33178 0 6251 -389.33178 -389.33178 5.7129767e-07 5.7026805e-07 6.0580639e-07 5.3781856e-07 -389.33178 0 Loop time of 0.231294 on 1 procs for 320 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 = -389.331777478 -389.331777506 -389.331777506 Force two-norm initial, final = 0.00294997 1.39152e-09 Force max component initial, final = 0.00248313 7.29958e-10 Final line search alpha, max atom move = 1 7.29958e-10 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20174 | 0.20174 | 0.20174 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073447 | 0.0073447 | 0.0073447 | 0.0 | 3.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.12 Other | | 0.02185 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6251 -389.33178 -389.33178 0.5866025 2.0875117 0.78879472 -1.1164989 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6251 -389.33178 -389.33178 0.5866025 2.0875117 0.78879472 -1.1164989 -389.33178 0 6300 -389.33178 -389.33178 -0.00072478696 -0.0011438828 -0.0050213967 0.0039909186 -389.33178 0 6400 -389.33178 -389.33178 -1.0561691e-05 4.7074226e-05 -1.9596407e-05 -5.9162894e-05 -389.33178 0 6500 -389.33178 -389.33178 -3.4343783e-06 -3.5930771e-06 -3.9118788e-06 -2.7981789e-06 -389.33178 0 6600 -389.33178 -389.33178 7.0387975e-08 1.6536516e-08 9.4519729e-08 1.0010768e-07 -389.33178 0 6622 -389.33178 -389.33178 -1.9230328e-08 -8.2518881e-09 -5.0198139e-09 -4.4419281e-08 -389.33178 0 Loop time of 0.279343 on 1 procs for 371 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 = -389.331777926 -389.331777953 -389.331777953 Force two-norm initial, final = 0.00305751 5.53836e-11 Force max component initial, final = 0.00251532 5.35226e-11 Final line search alpha, max atom move = 1 5.35226e-11 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2428 | 0.2428 | 0.2428 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008961 | 0.008961 | 0.008961 | 0.0 | 3.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.12 Other | | 0.02716 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6622 -389.33178 -389.33178 -0.29282638 -1.0445088 -0.3943804 0.56041005 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6622 -389.33178 -389.33178 -0.29282638 -1.0445088 -0.3943804 0.56041005 -389.33178 0 6700 -389.33178 -389.33178 -0.00078663786 -0.00084216667 -0.0007290061 -0.00078874081 -389.33178 0 6800 -389.33178 -389.33178 -1.8436715e-07 3.2364782e-06 -6.9964683e-07 -3.0899328e-06 -389.33178 0 6900 -389.33178 -389.33178 -2.0344135e-08 -2.3403223e-08 -2.5776569e-08 -1.1852614e-08 -389.33178 0 6981 -389.33178 -389.33178 1.5415145e-08 1.48393e-08 1.3759624e-08 1.7646511e-08 -389.33178 0 Loop time of 0.256145 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33177763 -389.331777637 -389.331777637 Force two-norm initial, final = 0.00153059 3.42792e-11 Force max component initial, final = 0.00125857 2.12629e-11 Final line search alpha, max atom move = 1 2.12629e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22328 | 0.22328 | 0.22328 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081067 | 0.0081067 | 0.0081067 | 0.0 | 3.16 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.12 Other | | 0.02435 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6981 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6981 -389.33178 -389.33178 -0.29372661 -1.0429076 -0.39425161 0.5559794 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6981 -389.33178 -389.33178 -0.29372661 -1.0429076 -0.39425161 0.5559794 -389.33178 0 7000 -389.33178 -389.33178 0.051760984 -0.00462791 0.11176678 0.048144085 -389.33178 0 7100 -389.33178 -389.33178 1.3409585e-06 1.9531485e-06 1.2589886e-06 8.1073835e-07 -389.33178 0 7200 -389.33178 -389.33178 1.0499467e-07 -1.5838669e-06 2.8015093e-07 1.6187e-06 -389.33178 0 7300 -389.33178 -389.33178 -1.7476896e-10 -1.3275042e-09 -1.300457e-09 2.1036543e-09 -389.33178 0 7322 -389.33178 -389.33178 7.540793e-10 1.4759309e-09 -6.2877149e-10 1.4150785e-09 -389.33178 0 Loop time of 0.241229 on 1 procs for 341 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 = -389.331777499 -389.331777506 -389.331777506 Force two-norm initial, final = 0.0015267 3.13744e-12 Force max component initial, final = 0.00125664 1.77841e-12 Final line search alpha, max atom move = 1 1.77841e-12 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21053 | 0.21053 | 0.21053 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007705 | 0.007705 | 0.007705 | 0.0 | 3.19 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.12 Other | | 0.02264 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7322 -389.33178 -389.33178 -0.29461704 -1.0412989 -0.39412966 0.55157746 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7322 -389.33178 -389.33178 -0.29461704 -1.0412989 -0.39412966 0.55157746 -389.33178 0 7400 -389.33178 -389.33178 -0.00069518637 -0.0023275286 3.2042714e-05 0.00020992674 -389.33178 0 7500 -389.33178 -389.33178 -1.5900496e-06 3.6110256e-06 -3.7610936e-06 -4.6200807e-06 -389.33178 0 7600 -389.33178 -389.33178 -1.4253696e-08 -1.4056985e-08 -1.6351244e-08 -1.235286e-08 -389.33178 0 7672 -389.33178 -389.33178 1.8287913e-09 2.5393542e-09 2.1128863e-09 8.3413349e-10 -389.33178 0 Loop time of 0.276369 on 1 procs for 350 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 = -389.331777552 -389.331777559 -389.331777559 Force two-norm initial, final = 0.00152283 5.75566e-12 Force max component initial, final = 0.0012547 3.05977e-12 Final line search alpha, max atom move = 1 3.05977e-12 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23914 | 0.23914 | 0.23914 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008651 | 0.008651 | 0.008651 | 0.0 | 3.13 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.12 Other | | 0.02818 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7672 -389.33178 -389.33178 0.14742641 0.52046013 0.19707151 -0.27525242 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7672 -389.33178 -389.33178 0.14742641 0.52046013 0.19707151 -0.27525242 -389.33178 0 7700 -389.33178 -389.33178 0.0004370204 0.0028921545 0.0012524493 -0.0028335426 -389.33178 0 7800 -389.33178 -389.33178 -5.4860011e-06 -8.4628666e-06 1.1139101e-05 -1.9134237e-05 -389.33178 0 7900 -389.33178 -389.33178 -2.2899629e-07 -1.042083e-07 -2.8659544e-07 -2.9618513e-07 -389.33178 0 7984 -389.33178 -389.33178 8.8465218e-10 2.765002e-09 3.0659771e-09 -3.1770225e-09 -389.33178 0 Loop time of 0.254713 on 1 procs for 312 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 = -389.331777508 -389.331777509 -389.331777509 Force two-norm initial, final = 0.000760962 6.48775e-12 Force max component initial, final = 0.000627121 3.82811e-12 Final line search alpha, max atom move = 1 3.82811e-12 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22055 | 0.22055 | 0.22055 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081177 | 0.0081177 | 0.0081177 | 0.0 | 3.19 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.12 Other | | 0.02569 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -389.33178 -389.33178 0.14720599 0.52086658 0.19709949 -0.2763481 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -389.33178 -389.33178 0.14720599 0.52086658 0.19709949 -0.2763481 -389.33178 0 8000 -389.33178 -389.33178 -0.00219136 0.0022746098 0.032629642 -0.041478332 -389.33178 0 8100 -389.33178 -389.33178 -0.00032156656 -0.00024264739 -0.00027171236 -0.00045033993 -389.33178 0 8200 -389.33178 -389.33178 -7.0641246e-09 -3.551307e-08 2.8617839e-09 1.1458912e-08 -389.33178 0 8300 -389.33178 -389.33178 5.2608202e-09 7.0548799e-09 4.8265552e-09 3.9010254e-09 -389.33178 0 8354 -389.33178 -389.33178 2.4681452e-09 2.1327661e-09 2.7986223e-09 2.4730473e-09 -389.33178 0 Loop time of 0.261311 on 1 procs for 370 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 = -389.331777504 -389.331777506 -389.331777506 Force two-norm initial, final = 0.000761929 5.40653e-12 Force max component initial, final = 0.000627611 3.37216e-12 Final line search alpha, max atom move = 1 3.37216e-12 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22787 | 0.22787 | 0.22787 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083561 | 0.0083561 | 0.0083561 | 0.0 | 3.20 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.13 Other | | 0.02469 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8354 -389.33178 -389.33178 0.14698513 0.52127021 0.19713064 -0.27744545 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8354 -389.33178 -389.33178 0.14698513 0.52127021 0.19713064 -0.27744545 -389.33178 0 8400 -389.33178 -389.33178 0.0031516551 0.0056316776 -0.0036428166 0.0074661042 -389.33178 0 8500 -389.33178 -389.33178 1.113358e-06 2.9043441e-06 1.7048617e-06 -1.2691318e-06 -389.33178 0 8600 -389.33178 -389.33178 6.5248888e-08 6.162753e-08 6.0539731e-08 7.3579403e-08 -389.33178 0 8628 -389.33178 -389.33178 -1.0030535e-09 -1.2911967e-09 -2.5751835e-10 -1.4604454e-09 -389.33178 0 Loop time of 0.214597 on 1 procs for 274 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 = -389.331777547 -389.331777548 -389.331777548 Force two-norm initial, final = 0.000762896 6.05434e-12 Force max component initial, final = 0.000628098 1.75975e-12 Final line search alpha, max atom move = 1 1.75975e-12 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18633 | 0.18633 | 0.18633 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067768 | 0.0067768 | 0.0067768 | 0.0 | 3.16 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.12 Other | | 0.02115 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8628 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8628 -389.33178 -389.33178 -0.073462946 -0.26068187 -0.098564037 0.13885707 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8628 -389.33178 -389.33178 -0.073462946 -0.26068187 -0.098564037 0.13885707 -389.33178 0 8700 -389.33178 -389.33178 -2.5178149e-05 9.8890955e-05 2.2899087e-05 -0.00019732449 -389.33178 0 8800 -389.33178 -389.33178 -4.8213199e-08 -3.0213342e-08 -5.4320056e-08 -6.0106198e-08 -389.33178 0 8900 -389.33178 -389.33178 1.0508097e-08 1.3528859e-08 6.1490904e-09 1.184634e-08 -389.33178 0 8907 -389.33178 -389.33178 4.372234e-09 5.726078e-09 -7.9627527e-09 1.5353377e-08 -389.33178 0 Loop time of 0.217338 on 1 procs for 279 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 = -389.331777521 -389.331777521 -389.331777521 Force two-norm initial, final = 0.000381562 2.22384e-11 Force max component initial, final = 0.000314105 1.84998e-11 Final line search alpha, max atom move = 1 1.84998e-11 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18912 | 0.18912 | 0.18912 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068114 | 0.0068114 | 0.0068114 | 0.0 | 3.13 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.12 Other | | 0.02108 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8907 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8907 -389.33178 -389.33178 -0.07351863 -0.2605817 -0.098556326 0.13858213 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8907 -389.33178 -389.33178 -0.07351863 -0.2605817 -0.098556326 0.13858213 -389.33178 0 9000 -389.33178 -389.33178 2.1141813e-06 4.4205675e-06 1.4954671e-05 -1.3032695e-05 -389.33178 0 9100 -389.33178 -389.33178 5.3342708e-08 4.8916055e-08 5.1363627e-08 5.9748443e-08 -389.33178 0 9200 -389.33178 -389.33178 1.0033968e-08 9.1462207e-09 9.8822497e-09 1.1073435e-08 -389.33178 0 9231 -389.33178 -389.33178 1.2525127e-09 1.2905318e-09 6.9626368e-10 1.7707427e-09 -389.33178 0 Loop time of 0.238689 on 1 procs for 324 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 = -389.331777505 -389.331777506 -389.331777506 Force two-norm initial, final = 0.00038132 3.53238e-12 Force max component initial, final = 0.000313985 2.13363e-12 Final line search alpha, max atom move = 1 2.13363e-12 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20753 | 0.20753 | 0.20753 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076606 | 0.0076606 | 0.0076606 | 0.0 | 3.21 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.11 Other | | 0.02318 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9231 -389.33178 -389.33178 -0.073573834 -0.26048076 -0.09854848 0.13830774 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9231 -389.33178 -389.33178 -0.073573834 -0.26048076 -0.09854848 0.13830774 -389.33178 0 9300 -389.33178 -389.33178 3.0332062e-05 0.00013036305 -0.0001644705 0.00012510363 -389.33178 0 9400 -389.33178 -389.33178 3.7496847e-07 3.6115521e-07 4.4890752e-07 3.1484267e-07 -389.33178 0 9500 -389.33178 -389.33178 -1.3359432e-08 -6.3727358e-09 -2.5496696e-08 -8.2088647e-09 -389.33178 0 9522 -389.33178 -389.33178 1.3419928e-09 -3.1802701e-09 -7.4391139e-10 7.95016e-09 -389.33178 0 Loop time of 0.211585 on 1 procs for 291 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331777501 -389.331777502 -389.331777502 Force two-norm initial, final = 0.000381078 1.05784e-11 Force max component initial, final = 0.000313863 9.57944e-12 Final line search alpha, max atom move = 1 9.57944e-12 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18412 | 0.18412 | 0.18412 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068431 | 0.0068431 | 0.0068431 | 0.0 | 3.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.12 Other | | 0.02031 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9522 -389.33178 -389.33178 -0.073628248 -0.26037872 -0.098540599 0.13803458 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9522 -389.33178 -389.33178 -0.073628248 -0.26037872 -0.098540599 0.13803458 -389.33178 0 9600 -389.33178 -389.33178 -3.618308e-06 -3.8648004e-05 -3.9033555e-05 6.6826635e-05 -389.33178 0 9700 -389.33178 -389.33178 -4.0587918e-07 -3.3652047e-07 -3.3019025e-07 -5.5092684e-07 -389.33178 0 9800 -389.33178 -389.33178 8.7871974e-10 5.2317987e-09 -2.3576315e-09 -2.380079e-10 -389.33178 0 9900 -389.33178 -389.33178 -2.3312676e-09 -3.5452625e-09 3.3375929e-09 -6.7861334e-09 -389.33178 0 9932 -389.33178 -389.33178 -2.9782714e-09 -9.589867e-10 -5.01072e-09 -2.9651074e-09 -389.33178 0 Loop time of 0.290023 on 1 procs for 410 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 = -389.331777509 -389.331777509 -389.331777509 Force two-norm initial, final = 0.000380836 7.15651e-12 Force max component initial, final = 0.00031374 6.0376e-12 Final line search alpha, max atom move = 1 6.0376e-12 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25281 | 0.25281 | 0.25281 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009275 | 0.009275 | 0.009275 | 0.0 | 3.20 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02751 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9932 -389.33178 -389.33178 0.036821531 0.1301776 0.049270748 -0.068983754 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9932 -389.33178 -389.33178 0.036821531 0.1301776 0.049270748 -0.068983754 -389.33178 0 10000 -389.33178 -389.33178 0.00026074244 0.00018499491 0.00019922626 0.00039800615 -389.33178 0 10100 -389.33178 -389.33178 9.0666514e-08 9.5745135e-08 9.3779278e-08 8.247513e-08 -389.33178 0 10132 -389.33178 -389.33178 1.4402218e-09 -4.0351393e-09 1.1878742e-09 7.1679304e-09 -389.33178 0 Loop time of 0.158439 on 1 procs for 200 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 = -389.331777504 -389.331777504 -389.331777504 Force two-norm initial, final = 0.00019039 6.2271e-11 Force max component initial, final = 0.000156856 1.61854e-11 Final line search alpha, max atom move = 1 1.61854e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13753 | 0.13753 | 0.13753 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050125 | 0.0050125 | 0.0050125 | 0.0 | 3.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.11 Other | | 0.01567 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10132 -389.33178 -389.33178 0.036807669 0.13020286 0.049272421 -0.06905228 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10132 -389.33178 -389.33178 0.036807669 0.13020286 0.049272421 -0.06905228 -389.33178 0 10200 -389.33178 -389.33178 0.00026119223 0.00018564139 0.00020110719 0.00039682811 -389.33178 0 10300 -389.33178 -389.33178 -4.7164124e-09 5.3027988e-08 1.0003357e-08 -7.7180582e-08 -389.33178 0 10400 -389.33178 -389.33178 1.4047211e-09 -4.4199022e-09 4.309653e-09 4.3244125e-09 -389.33178 0 10438 -389.33178 -389.33178 5.1077443e-11 -1.1902021e-09 2.5991405e-10 1.0835204e-09 -389.33178 0 Loop time of 0.228618 on 1 procs for 306 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 = -389.331777502 -389.331777502 -389.331777502 Force two-norm initial, final = 0.00019045 2.51291e-12 Force max component initial, final = 0.000156886 1.43412e-12 Final line search alpha, max atom move = 1 1.43412e-12 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1985 | 0.1985 | 0.1985 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007318 | 0.007318 | 0.007318 | 0.0 | 3.20 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.12 Other | | 0.02246 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55984 -388.55984 1656.7879 -418.18854 -418.18854 5806.7408 -388.55984 0 100 -389.2281 -389.2281 -1.592921 45.429664 45.429682 -95.638108 -389.2281 0 200 -389.24732 -389.24732 -41.531363 -24.839622 -43.570629 -56.183838 -389.24732 0 300 -389.24918 -389.24918 -34.135861 -12.485574 -41.133925 -48.788083 -389.24918 0 400 -389.24944 -389.24944 -5.5840453 -9.9929689 -2.6494605 -4.1097066 -389.24944 0 500 -389.24961 -389.24961 -3.3459412 -14.849104 16.682464 -11.871184 -389.24961 0 600 -389.24962 -389.24962 -0.060486434 -0.12494996 -0.063314034 0.0068046883 -389.24962 0 700 -389.24962 -389.24962 0.00015440798 0.082357728 0.064979527 -0.14687403 -389.24962 0 800 -389.24962 -389.24962 -1.5054783e-06 -0.00087513878 0.00053089934 0.00033972301 -389.24962 0 900 -389.24962 -389.24962 -2.6658838e-05 -3.8427506e-05 -2.3808915e-05 -1.7740093e-05 -389.24962 0 1000 -389.24962 -389.24962 -1.5448177e-07 -8.7280795e-08 -2.8033633e-07 -9.5828195e-08 -389.24962 0 1100 -389.24962 -389.24962 -7.8619194e-08 -6.34002e-08 -8.3008973e-08 -8.9448411e-08 -389.24962 0 1200 -389.24962 -389.24962 -5.0109495e-07 -2.2846195e-08 -5.5796091e-07 -9.2247775e-07 -389.24962 0 1300 -389.24962 -389.24962 -8.3796131e-08 -1.5101304e-08 -2.0787168e-07 -2.8415413e-08 -389.24962 0 1335 -389.24962 -389.24962 -1.4206674e-07 -1.0230121e-07 -1.4947827e-07 -1.7442076e-07 -389.24962 0 Loop time of 1.16373 on 1 procs for 1335 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 = -388.559835332 -389.24961879 -389.24961879 Force two-norm initial, final = 7.73655 3.0435e-10 Force max component initial, final = 6.98209 2.09551e-10 Final line search alpha, max atom move = 1 2.09551e-10 Iterations, force evaluations = 1335 2669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86031 | 0.86031 | 0.86031 | 0.0 | 73.93 Neigh | 0.158 | 0.158 | 0.158 | 0.0 | 13.58 Comm | 0.042161 | 0.042161 | 0.042161 | 0.0 | 3.62 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.103 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 400 Dangerous builds = 275 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 : 1335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335 -389.18159 -389.18159 -1586.5278 -1264.6766 -1241.8824 -2253.0245 -389.18159 0 1400 -389.58952 -389.58952 -441.55885 -532.71955 -338.05609 -453.9009 -389.58952 0 1500 -389.62123 -389.62123 162.04572 339.28154 32.6912 114.16442 -389.62123 0 1600 -389.62611 -389.62611 -54.988379 -79.489435 -66.220116 -19.255587 -389.62611 0 1700 -389.62661 -389.62661 -45.918318 -35.331238 -28.988002 -73.435714 -389.62661 0 1800 -389.62686 -389.62686 -7.7973838 -12.135029 -7.321338 -3.9357845 -389.62686 0 1900 -389.62691 -389.62691 1.084557 8.2085422 6.6731614 -11.628033 -389.62691 0 2000 -389.62693 -389.62693 2.5441383 0.4734811 0.097866629 7.0610672 -389.62693 0 2100 -389.62693 -389.62693 -1.5506823 -1.8778611 -1.8299508 -0.94423496 -389.62693 0 2200 -389.62694 -389.62694 0.40120596 0.2640776 0.53325024 0.40629005 -389.62694 0 2300 -389.62694 -389.62694 -0.0066981078 -0.5181203 0.49515542 0.0028705659 -389.62694 0 2400 -389.62694 -389.62694 0.092599274 0.075043614 0.072945882 0.12980833 -389.62694 0 2500 -389.62694 -389.62694 -0.00036416163 -0.0017857135 0.0021859417 -0.0014927131 -389.62694 0 2600 -389.62694 -389.62694 0.00015257269 0.028934291 0.0039088342 -0.032385407 -389.62694 0 2700 -389.62694 -389.62694 0.00023124717 0.00034899323 -1.4054861e-05 0.00035880313 -389.62694 0 2800 -389.62694 -389.62694 9.6685228e-08 5.8187586e-05 -3.6982308e-05 -2.0915222e-05 -389.62694 0 2900 -389.62694 -389.62694 -4.3160351e-08 -7.863149e-09 -5.9634155e-08 -6.1983748e-08 -389.62694 0 3000 -389.62694 -389.62694 -2.5253185e-08 5.8332915e-07 -6.1503988e-07 -4.4048818e-08 -389.62694 0 3100 -389.62694 -389.62694 3.4032747e-08 3.4685836e-08 3.7365157e-08 3.0047247e-08 -389.62694 0 3104 -389.62694 -389.62694 6.3414356e-09 3.2784776e-09 2.9843838e-09 1.2761445e-08 -389.62694 0 Loop time of 1.60434 on 1 procs for 1769 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 = -389.181589822 -389.626935852 -389.626935852 Force two-norm initial, final = 3.62815 1.71219e-11 Force max component initial, final = 2.72111 1.54128e-11 Final line search alpha, max atom move = 1 1.54128e-11 Iterations, force evaluations = 1769 3537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1571 | 1.1571 | 1.1571 | 0.0 | 72.12 Neigh | 0.25427 | 0.25427 | 0.25427 | 0.0 | 15.85 Comm | 0.058612 | 0.058612 | 0.058612 | 0.0 | 3.65 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.134 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 645 Dangerous builds = 501 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3104 -389.35013 -389.35013 436.60748 -157.81791 -158.76986 1626.4102 -389.35013 0 3200 -389.37085 -389.37085 1.0232252 -3.2241781 -7.1719394 13.465793 -389.37085 0 3300 -389.37119 -389.37119 -26.784959 -27.610821 -27.539 -25.205057 -389.37119 0 3400 -389.37122 -389.37122 0.2638851 0.26803367 0.31383757 0.20978405 -389.37122 0 3500 -389.37122 -389.37122 -0.035016696 -0.046848724 -0.0017319899 -0.056469373 -389.37122 0 3600 -389.37122 -389.37122 0.01804362 0.010585347 0.07743825 -0.033892736 -389.37122 0 3700 -389.37122 -389.37122 0.019030703 0.018672328 0.034796135 0.0036236452 -389.37122 0 3800 -389.37122 -389.37122 0.060798509 0.042021773 0.066160474 0.074213279 -389.37122 0 3900 -389.37122 -389.37122 -5.3097892e-05 -7.101147e-05 -0.00010156398 1.328177e-05 -389.37122 0 4000 -389.37122 -389.37122 -4.1548178e-08 -2.4121292e-08 -4.0286351e-08 -6.0236891e-08 -389.37122 0 4100 -389.37122 -389.37122 -3.2891053e-09 -1.4882825e-09 -3.1372029e-09 -5.2418304e-09 -389.37122 0 4114 -389.37122 -389.37122 -5.8120429e-09 -6.1012223e-09 -6.890163e-09 -4.4447434e-09 -389.37122 0 Loop time of 0.849631 on 1 procs for 1010 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 = -389.35012876 -389.37121745 -389.37121745 Force two-norm initial, final = 1.9851 1.24108e-11 Force max component initial, final = 1.95642 8.30466e-12 Final line search alpha, max atom move = 1 8.30466e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67315 | 0.67315 | 0.67315 | 0.0 | 79.23 Neigh | 0.068721 | 0.068721 | 0.068721 | 0.0 | 8.09 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 3.34 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.20 Other | | 0.07746 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 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 : 4114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4114 -389.22388 -389.22388 633.48747 870.43518 629.95415 400.07308 -389.22388 0 4200 -389.2381 -389.2381 -2.27599 -2.7252343 -0.33505293 -3.7676828 -389.2381 0 4300 -389.2381 -389.2381 2.5329656 1.3399171 3.0733718 3.185608 -389.2381 0 4400 -389.2381 -389.2381 -0.032324759 -0.032058193 -0.0074360121 -0.057480072 -389.2381 0 4500 -389.2381 -389.2381 -0.14360802 -0.28166847 -0.022905816 -0.12624976 -389.2381 0 4600 -389.2381 -389.2381 -0.001982458 -0.000708949 -0.0079767787 0.0027383538 -389.2381 0 4700 -389.2381 -389.2381 -3.5800965e-06 -9.1181525e-06 -6.855709e-06 5.2335719e-06 -389.2381 0 4800 -389.2381 -389.2381 -4.1070975e-06 -1.1807807e-05 -2.2732574e-06 1.7597715e-06 -389.2381 0 4900 -389.2381 -389.2381 3.4299591e-07 3.1353293e-07 3.7789889e-07 3.3755592e-07 -389.2381 0 4960 -389.2381 -389.2381 -9.8208914e-09 -1.6073397e-08 -7.3046786e-09 -6.0845989e-09 -389.2381 0 Loop time of 0.699055 on 1 procs for 846 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 = -389.223876079 -389.23810462 -389.23810462 Force two-norm initial, final = 1.43979 2.54688e-11 Force max component initial, final = 1.04819 1.93516e-11 Final line search alpha, max atom move = 1 1.93516e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59529 | 0.59529 | 0.59529 | 0.0 | 85.16 Neigh | 0.01429 | 0.01429 | 0.01429 | 0.0 | 2.04 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 3.14 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.11 Other | | 0.06662 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4960 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4960 -389.23807 -389.23807 -0.56127247 -2.2691756 -0.43376189 1.0191201 -389.23807 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 4960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4960 -389.23807 -389.23807 -0.56127247 -2.2691756 -0.43376189 1.0191201 -389.23807 0 5000 -389.23808 -389.23808 -0.0021269245 -0.01118809 -0.023943737 0.028751054 -389.23808 0 5100 -389.23808 -389.23808 2.3286541e-05 5.156161e-05 -0.00039610472 0.00041440273 -389.23808 0 5200 -389.23808 -389.23808 -0.00081292874 -0.00078647306 -0.0010267321 -0.00062558105 -389.23808 0 5300 -389.23808 -389.23808 2.0889634e-08 -9.5452472e-07 2.1731076e-06 -1.155914e-06 -389.23808 0 5400 -389.23808 -389.23808 -5.743289e-08 -6.1387578e-08 -5.2660192e-08 -5.82509e-08 -389.23808 0 5500 -389.23808 -389.23808 2.4851023e-09 7.6313551e-10 3.2689434e-09 3.423228e-09 -389.23808 0 5537 -389.23808 -389.23808 -2.8541726e-11 -6.0033496e-10 -1.0620672e-09 1.576777e-09 -389.23808 0 Loop time of 0.457146 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 = -389.238073883 -389.238076177 -389.238076177 Force two-norm initial, final = 0.00537541 3.3223e-12 Force max component initial, final = 0.00273458 1.90017e-12 Final line search alpha, max atom move = 1 1.90017e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39764 | 0.39764 | 0.39764 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01394 | 0.01394 | 0.01394 | 0.0 | 3.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.04491 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5537 -389.23808 -389.23808 -1.0497985 -3.3236561 -0.63936747 0.81362818 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 5537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5537 -389.23808 -389.23808 -1.0497985 -3.3236561 -0.63936747 0.81362818 -389.23808 0 5600 -389.23809 -389.23809 0.040215084 0.11503405 0.03074541 -0.025134203 -389.23809 0 5700 -389.23809 -389.23809 -0.0015608852 0.0018792641 -0.0060911701 -0.00047074958 -389.23809 0 5753 -389.23809 -389.23809 0.0034358312 0.0028005795 0.0039705693 0.0035363447 -389.23809 0 Loop time of 0.156547 on 1 procs for 216 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 = -389.238084594 -389.238086881 -389.238086881 Force two-norm initial, final = 0.0061059 7.85052e-06 Force max component initial, final = 0.00400532 4.7849e-06 Final line search alpha, max atom move = 1 4.7849e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13657 | 0.13657 | 0.13657 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004869 | 0.004869 | 0.004869 | 0.0 | 3.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.12 Other | | 0.01488 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5753 -389.23808 -389.23808 0.59803292 1.8019666 0.35069831 -0.35856618 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 5753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5753 -389.23808 -389.23808 0.59803292 1.8019666 0.35069831 -0.35856618 -389.23808 0 5800 -389.23808 -389.23808 -0.030900051 0.084206799 -0.04463224 -0.13227471 -389.23808 0 5900 -389.23808 -389.23808 6.4879158e-05 -0.00026009815 0.00098304231 -0.00052830669 -389.23808 0 6000 -389.23808 -389.23808 -6.5900105e-07 1.980063e-06 -6.0619877e-07 -3.3508674e-06 -389.23808 0 6099 -389.23808 -389.23808 -6.0053406e-08 5.4535353e-07 -1.9007871e-06 1.1752733e-06 -389.23808 0 Loop time of 0.24816 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238076091 -389.238076662 -389.238076662 Force two-norm initial, final = 0.00316423 2.841e-09 Force max component initial, final = 0.00217154 2.29063e-09 Final line search alpha, max atom move = 1 2.29063e-09 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21704 | 0.21704 | 0.21704 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080574 | 0.0080574 | 0.0080574 | 0.0 | 3.25 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.11 Other | | 0.02271 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6099 -389.23808 -389.23808 0.47112067 1.5337478 0.29487434 -0.4152601 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 6099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6099 -389.23808 -389.23808 0.47112067 1.5337478 0.29487434 -0.4152601 -389.23808 0 6100 -389.23808 -389.23808 -1.943637 -2.2643521 -1.9469598 -1.619599 -389.23808 0 6200 -389.23808 -389.23808 -0.012448852 -0.016661176 -0.014697332 -0.005988049 -389.23808 0 6233 -389.23808 -389.23808 -0.00023371149 -0.0012148907 0.00047754079 3.6215494e-05 -389.23808 0 Loop time of 0.10187 on 1 procs for 134 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238075605 -389.238076177 -389.238076177 Force two-norm initial, final = 0.00295211 3.31962e-06 Force max component initial, final = 0.00184831 1.46406e-06 Final line search alpha, max atom move = 1 1.46406e-06 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088681 | 0.088681 | 0.088681 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031831 | 0.0031831 | 0.0031831 | 0.0 | 3.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.11 Other | | 0.009847 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6233 -389.23808 -389.23808 0.34918485 1.2694009 0.24430851 -0.46615482 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 6233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6233 -389.23808 -389.23808 0.34918485 1.2694009 0.24430851 -0.46615482 -389.23808 0 6300 -389.23809 -389.23809 -0.037683403 -0.041868982 -0.050491832 -0.020689394 -389.23809 0 6400 -389.23809 -389.23809 0.0033342788 0.0029021082 0.0032875654 0.0038131627 -389.23809 0 6500 -389.23809 -389.23809 -0.00010491812 -0.00017217474 -5.2614778e-05 -8.996485e-05 -389.23809 0 6600 -389.23809 -389.23809 -2.2799802e-07 -3.1261333e-07 -1.1038945e-07 -2.6099128e-07 -389.23809 0 6700 -389.23809 -389.23809 -2.5273172e-09 8.7979359e-09 -6.368882e-09 -1.0011005e-08 -389.23809 0 6800 -389.23809 -389.23809 -6.4934189e-09 -1.1891437e-09 -1.5594399e-08 -2.6967137e-09 -389.23809 0 6829 -389.23809 -389.23809 2.414433e-09 1.2811587e-09 -5.3767409e-09 1.1338881e-08 -389.23809 0 Loop time of 0.465191 on 1 procs for 596 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 = -389.238084908 -389.238085482 -389.238085482 Force two-norm initial, final = 0.00276724 1.62934e-11 Force max component initial, final = 0.00152975 1.36645e-11 Final line search alpha, max atom move = 1 1.36645e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40428 | 0.40428 | 0.40428 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 3.15 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04554 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6829 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6829 -389.23808 -389.23808 -0.15731062 -0.60106791 -0.11504221 0.24417826 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 6829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6829 -389.23808 -389.23808 -0.15731062 -0.60106791 -0.11504221 0.24417826 -389.23808 0 6900 -389.23808 -389.23808 0.024126773 0.023820099 0.068524159 -0.01996394 -389.23808 0 7000 -389.23808 -389.23808 0.00014420852 -5.2391152e-06 0.00020952705 0.00022833762 -389.23808 0 7100 -389.23808 -389.23808 5.9303315e-08 8.9493812e-08 3.3775989e-07 -2.4934376e-07 -389.23808 0 7200 -389.23808 -389.23808 3.7379638e-08 9.529736e-08 9.6475998e-08 -7.9634444e-08 -389.23808 0 7300 -389.23808 -389.23808 6.0047954e-09 2.3018407e-09 -1.9792742e-09 1.769182e-08 -389.23808 0 7314 -389.23808 -389.23808 7.9696666e-09 5.4167032e-09 8.1993864e-09 1.029291e-08 -389.23808 0 Loop time of 0.341417 on 1 procs for 485 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 = -389.238079459 -389.238079603 -389.238079603 Force two-norm initial, final = 0.00136327 1.96342e-11 Force max component initial, final = 0.000724345 1.2404e-11 Final line search alpha, max atom move = 1 1.2404e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29882 | 0.29882 | 0.29882 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 3.08 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.11 Other | | 0.03163 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7314 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7314 -389.23808 -389.23808 -0.18794838 -0.66698047 -0.12816548 0.2313008 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 7314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7314 -389.23808 -389.23808 -0.18794838 -0.66698047 -0.12816548 0.2313008 -389.23808 0 7400 -389.23808 -389.23808 0.0021072915 0.0021398474 0.001287125 0.0028949021 -389.23808 0 7500 -389.23808 -389.23808 3.9087128e-07 3.9685321e-06 -3.7323575e-06 9.3643918e-07 -389.23808 0 7600 -389.23808 -389.23808 7.7765181e-10 2.0125552e-08 -4.706729e-09 -1.3085867e-08 -389.23808 0 7700 -389.23808 -389.23808 4.6033017e-09 -2.4883023e-11 1.1636952e-09 1.2671093e-08 -389.23808 0 7800 -389.23808 -389.23808 -1.8495411e-09 -2.5228904e-09 -2.6590719e-09 -3.6666112e-10 -389.23808 0 7870 -389.23808 -389.23808 -1.6088315e-09 -2.206001e-09 -2.2576039e-09 -3.6288965e-10 -389.23808 0 Loop time of 0.412411 on 1 procs for 556 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 = -389.238076034 -389.238076178 -389.238076178 Force two-norm initial, final = 0.00140577 4.01554e-12 Force max component initial, final = 0.000803776 2.72063e-12 Final line search alpha, max atom move = 1 2.72063e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3598 | 0.3598 | 0.3598 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 3.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.03945 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7870 -389.23808 -389.23808 -0.21810686 -0.73246162 -0.14064377 0.21878481 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 7870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7870 -389.23808 -389.23808 -0.21810686 -0.73246162 -0.14064377 0.21878481 -389.23808 0 7900 -389.23808 -389.23808 -0.024913344 0.0044061089 -0.18033681 0.10119067 -389.23808 0 8000 -389.23808 -389.23808 -5.0934334e-05 -0.00011258546 -2.0312147e-05 -1.9905396e-05 -389.23808 0 8043 -389.23808 -389.23808 8.4452327e-06 4.4153056e-05 -2.1165329e-05 2.3479713e-06 -389.23808 0 Loop time of 0.138873 on 1 procs for 173 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 = -389.238075056 -389.2380752 -389.2380752 Force two-norm initial, final = 0.00145145 7.80933e-08 Force max component initial, final = 0.000882687 5.32087e-08 Final line search alpha, max atom move = 1 5.32087e-08 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12047 | 0.12047 | 0.12047 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041509 | 0.0041509 | 0.0041509 | 0.0 | 2.99 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.12 Other | | 0.01405 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8043 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8043 -389.23808 -389.23808 -0.24897943 -0.79884395 -0.1536848 0.20559046 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 8043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8043 -389.23808 -389.23808 -0.24897943 -0.79884395 -0.1536848 0.20559046 -389.23808 0 8100 -389.23808 -389.23808 -0.023334133 -0.0010946603 -0.043586527 -0.025321212 -389.23808 0 8200 -389.23808 -389.23808 1.4366013e-05 5.1380228e-05 3.9318376e-05 -4.7600564e-05 -389.23808 0 8300 -389.23808 -389.23808 -2.7133298e-07 -2.6573856e-07 -2.5524336e-07 -2.9301701e-07 -389.23808 0 8400 -389.23808 -389.23808 1.2642335e-09 -3.3184714e-08 1.4873961e-08 2.2103454e-08 -389.23808 0 8441 -389.23808 -389.23808 9.4917184e-10 -9.2690352e-09 3.2016032e-09 8.9149475e-09 -389.23808 0 Loop time of 0.292219 on 1 procs for 398 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 = -389.238076519 -389.238076662 -389.238076662 Force two-norm initial, final = 0.00150096 1.62948e-11 Force max component initial, final = 0.000962683 1.11701e-11 Final line search alpha, max atom move = 1 1.11701e-11 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25468 | 0.25468 | 0.25468 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091648 | 0.0091648 | 0.0091648 | 0.0 | 3.14 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.12 Other | | 0.02795 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8441 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8441 -389.23808 -389.23808 0.12883891 0.40798367 0.07857406 -0.10004099 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 8441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8441 -389.23808 -389.23808 0.12883891 0.40798367 0.07857406 -0.10004099 -389.23808 0 8500 -389.23808 -389.23808 0.001757798 0.00099217094 0.0021232266 0.0021579964 -389.23808 0 8600 -389.23808 -389.23808 -6.2816709e-05 -7.835027e-05 -5.5245962e-05 -5.4853895e-05 -389.23808 0 8700 -389.23808 -389.23808 2.546516e-06 3.4722018e-06 2.7118091e-06 1.455537e-06 -389.23808 0 8800 -389.23808 -389.23808 -3.3657554e-08 -2.0499545e-08 -6.8391027e-08 -1.208209e-08 -389.23808 0 8840 -389.23808 -389.23808 1.1321649e-10 -1.381113e-09 1.0812424e-09 6.3952004e-10 -389.23808 0 Loop time of 0.304789 on 1 procs for 399 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 = -389.238075591 -389.238075626 -389.238075626 Force two-norm initial, final = 0.000756967 2.80287e-12 Force max component initial, final = 0.000491659 1.66437e-12 Final line search alpha, max atom move = 1 1.66437e-12 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26429 | 0.26429 | 0.26429 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098879 | 0.0098879 | 0.0098879 | 0.0 | 3.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.12 Other | | 0.03017 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8840 -389.23808 -389.23808 0.12115219 0.39149325 0.075231526 -0.10326821 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 8840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8840 -389.23808 -389.23808 0.12115219 0.39149325 0.075231526 -0.10326821 -389.23808 0 8887 -389.23808 -389.23808 -0.00030463872 -5.8422452e-05 -0.0006103594 -0.0002451343 -389.23808 0 Loop time of 0.034971 on 1 procs for 47 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 = -389.238075164 -389.238075199 -389.238075199 Force two-norm initial, final = 0.00074425 3.322e-06 Force max component initial, final = 0.000471786 1.10301e-06 Final line search alpha, max atom move = 1 1.10301e-06 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029756 | 0.029756 | 0.029756 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.12 Other | | 0.004069 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8887 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8887 -389.23808 -389.23808 0.11312526 0.37477608 0.071442227 -0.10684252 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 8887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8887 -389.23808 -389.23808 0.11312526 0.37477608 0.071442227 -0.10684252 -389.23808 0 8900 -389.23808 -389.23808 -0.1675417 -0.15329509 -0.19503452 -0.1542955 -389.23808 0 9000 -389.23808 -389.23808 -0.00012977038 -0.00013530958 0.00012172975 -0.00037573131 -389.23808 0 9100 -389.23808 -389.23808 2.710318e-05 3.4318245e-05 3.5789023e-05 1.1202272e-05 -389.23808 0 9191 -389.23808 -389.23808 2.8979134e-08 -6.4752998e-08 -3.0547922e-08 1.8223832e-07 -389.23808 0 Loop time of 0.230472 on 1 procs for 304 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 = -389.238075347 -389.238075383 -389.238075383 Force two-norm initial, final = 0.000732177 3.09051e-10 Force max component initial, final = 0.000451641 2.19615e-10 Final line search alpha, max atom move = 1 2.19615e-10 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19936 | 0.19936 | 0.19936 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085933 | 0.0085933 | 0.0085933 | 0.0 | 3.73 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.12 Other | | 0.02218 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9191 -389.23808 -389.23808 -0.055643264 -0.18528969 -0.035615485 0.053975385 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 9191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9191 -389.23808 -389.23808 -0.055643264 -0.18528969 -0.035615485 0.053975385 -389.23808 0 9200 -389.23808 -389.23808 0.0043895267 0.0062323112 -0.044292048 0.051228316 -389.23808 0 9300 -389.23808 -389.23808 1.273056e-05 -3.8507809e-05 1.5109821e-05 6.1589669e-05 -389.23808 0 9319 -389.23808 -389.23808 -1.2001754e-05 -0.00012913614 0.00016101699 -6.7886107e-05 -389.23808 0 Loop time of 0.0917799 on 1 procs for 128 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238075206 -389.238075215 -389.238075215 Force two-norm initial, final = 0.000364395 2.63808e-07 Force max component initial, final = 0.000223292 1.94041e-07 Final line search alpha, max atom move = 1 1.94041e-07 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080097 | 0.080097 | 0.080097 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028119 | 0.0028119 | 0.0028119 | 0.0 | 3.06 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.06 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.11 Other | | 0.008718 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9319 -389.23808 -389.23808 -0.057546172 -0.189523 -0.036240567 0.053125048 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 9319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9319 -389.23808 -389.23808 -0.057546172 -0.189523 -0.036240567 0.053125048 -389.23808 0 9400 -389.23808 -389.23808 0.0010957012 -0.00044253313 0.0011806472 0.0025489895 -389.23808 0 9500 -389.23808 -389.23808 3.4413367e-06 5.6735672e-06 -1.2395154e-07 4.7743945e-06 -389.23808 0 9587 -389.23808 -389.23808 -1.1590393e-09 -2.3708849e-10 -1.192244e-09 -2.0477853e-09 -389.23808 0 Loop time of 0.199182 on 1 procs for 268 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 = -389.238075191 -389.2380752 -389.2380752 Force two-norm initial, final = 0.00036747 6.17987e-12 Force max component initial, final = 0.000228393 2.46778e-12 Final line search alpha, max atom move = 1 2.46778e-12 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17346 | 0.17346 | 0.17346 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061595 | 0.0061595 | 0.0061595 | 0.0 | 3.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.12 Other | | 0.01928 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9587 -389.23808 -389.23808 -0.059472204 -0.1935814 -0.037182779 0.052347572 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 9587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9587 -389.23808 -389.23808 -0.059472204 -0.1935814 -0.037182779 0.052347572 -389.23808 0 9600 -389.23808 -389.23808 0.016908622 0.020729922 0.014982724 0.01501322 -389.23808 0 9700 -389.23808 -389.23808 7.1111538e-05 7.1507715e-05 6.5671035e-05 7.6155863e-05 -389.23808 0 9800 -389.23808 -389.23808 3.9221898e-07 3.2610752e-07 4.1738046e-07 4.3316896e-07 -389.23808 0 9848 -389.23808 -389.23808 5.8879684e-09 5.0357148e-09 5.950926e-09 6.6772645e-09 -389.23808 0 Loop time of 0.213078 on 1 procs for 261 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 = -389.238075328 -389.238075337 -389.238075337 Force two-norm initial, final = 0.000370532 1.45847e-11 Force max component initial, final = 0.000233284 8.04674e-12 Final line search alpha, max atom move = 1 8.04674e-12 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18426 | 0.18426 | 0.18426 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067635 | 0.0067635 | 0.0067635 | 0.0 | 3.17 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.12 Other | | 0.02175 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9848 -389.23808 -389.23808 0.030010221 0.097332425 0.018694147 -0.025995909 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 9848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9848 -389.23808 -389.23808 0.030010221 0.097332425 0.018694147 -0.025995909 -389.23808 0 9900 -389.23808 -389.23808 1.2700522e-05 -0.0012847377 -0.00014239103 0.0014652303 -389.23808 0 10000 -389.23808 -389.23808 2.7249847e-06 3.0775542e-06 1.5051025e-06 3.5922973e-06 -389.23808 0 10100 -389.23808 -389.23808 -6.6728931e-09 -5.2839502e-09 -7.3870309e-09 -7.3476983e-09 -389.23808 0 10154 -389.23808 -389.23808 -6.7678002e-09 -1.3122148e-08 -8.6612454e-10 -6.3151282e-09 -389.23808 0 Loop time of 0.240432 on 1 procs for 306 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 = -389.238075247 -389.238075249 -389.238075249 Force two-norm initial, final = 0.000185663 2.10078e-11 Force max component initial, final = 0.000117295 1.58134e-11 Final line search alpha, max atom move = 1 1.58134e-11 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.209 | 0.209 | 0.209 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073338 | 0.0073338 | 0.0073338 | 0.0 | 3.05 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.12 Other | | 0.02375 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10154 -389.23808 -389.23808 0.029524362 0.09628601 0.018497055 -0.026209979 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 10154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10154 -389.23808 -389.23808 0.029524362 0.09628601 0.018497055 -0.026209979 -389.23808 0 10200 -389.23808 -389.23808 0.0020472039 0.0078457307 -0.0030233919 0.0013192731 -389.23808 0 10300 -389.23808 -389.23808 -3.9811013e-07 -1.192743e-06 3.977061e-07 -3.9929354e-07 -389.23808 0 10400 -389.23808 -389.23808 4.4991867e-10 -3.7112468e-09 2.7114172e-08 -2.2053169e-08 -389.23808 0 10500 -389.23808 -389.23808 -5.6589702e-09 4.4604932e-10 -1.3077281e-08 -4.3456794e-09 -389.23808 0 10540 -389.23808 -389.23808 -8.4377444e-10 -5.2712577e-10 -1.5346241e-09 -4.6957348e-10 -389.23808 0 Loop time of 0.306439 on 1 procs for 386 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 = -389.238075197 -389.2380752 -389.2380752 Force two-norm initial, final = 0.000184878 2.38804e-12 Force max component initial, final = 0.000116034 1.84937e-12 Final line search alpha, max atom move = 1 1.84937e-12 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26513 | 0.26513 | 0.26513 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096457 | 0.0096457 | 0.0096457 | 0.0 | 3.15 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.12 Other | | 0.03121 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10540 -389.23808 -389.23808 0.029037749 0.09523544 0.018302196 -0.026424388 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 10540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10540 -389.23808 -389.23808 0.029037749 0.09523544 0.018302196 -0.026424388 -389.23808 0 10600 -389.23808 -389.23808 -8.8741069e-06 0.0010582526 0.00034306352 -0.0014279384 -389.23808 0 10638 -389.23808 -389.23808 0.00019550327 0.00018314663 0.00021837845 0.00018498475 -389.23808 0 Loop time of 0.0687771 on 1 procs for 98 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 = -389.238075186 -389.238075188 -389.238075188 Force two-norm initial, final = 0.000184096 4.17496e-07 Force max component initial, final = 0.000114768 2.63167e-07 Final line search alpha, max atom move = 1 2.63167e-07 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059967 | 0.059967 | 0.059967 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 3.26 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.11 Other | | 0.006476 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10638 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10638 -389.23808 -389.23808 0.028753521 0.094377998 0.01832603 -0.026443467 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 10638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10638 -389.23808 -389.23808 0.028753521 0.094377998 0.01832603 -0.026443467 -389.23808 0 10700 -389.23808 -389.23808 -3.7077793e-06 -0.00014268507 -0.000113579 0.00024514073 -389.23808 0 10800 -389.23808 -389.23808 -9.4596765e-07 -1.7277659e-06 -1.1575591e-06 4.7422076e-08 -389.23808 0 10890 -389.23808 -389.23808 -2.3988643e-09 -4.4316939e-09 -4.8434832e-09 2.0785843e-09 -389.23808 0 Loop time of 0.181994 on 1 procs for 252 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 = -389.238075213 -389.238075215 -389.238075215 Force two-norm initial, final = 0.00018346 8.85773e-12 Force max component initial, final = 0.000113734 5.83686e-12 Final line search alpha, max atom move = 1 5.83686e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15861 | 0.15861 | 0.15861 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006078 | 0.006078 | 0.006078 | 0.0 | 3.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.12 Other | | 0.01705 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10890 -389.23808 -389.23808 -0.014211896 -0.046963676 -0.0090286518 0.013356641 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 10890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10890 -389.23808 -389.23808 -0.014211896 -0.046963676 -0.0090286518 0.013356641 -389.23808 0 10900 -389.23808 -389.23808 -1.8709855e-05 0.0011577364 0.0079458284 -0.0091596944 -389.23808 0 11000 -389.23808 -389.23808 2.5575526e-06 3.0683053e-06 3.4162381e-06 1.1881143e-06 -389.23808 0 11100 -389.23808 -389.23808 -8.3813032e-09 4.2249904e-09 -1.130644e-08 -1.806246e-08 -389.23808 0 11139 -389.23808 -389.23808 5.3478892e-09 -2.3713121e-09 -4.5114563e-09 2.2926436e-08 -389.23808 0 Loop time of 0.195968 on 1 procs for 249 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 = -389.238075196 -389.238075197 -389.238075197 Force two-norm initial, final = 9.15668e-05 2.87559e-11 Force max component initial, final = 5.65957e-05 2.76285e-11 Final line search alpha, max atom move = 1 2.76285e-11 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16908 | 0.16908 | 0.16908 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066965 | 0.0066965 | 0.0066965 | 0.0 | 3.42 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.12 Other | | 0.01991 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11139 -389.23808 -389.23808 -0.014330694 -0.047221969 -0.0090768893 0.013306777 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 11139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11139 -389.23808 -389.23808 -0.014330694 -0.047221969 -0.0090768893 0.013306777 -389.23808 0 11200 -389.23808 -389.23808 -4.0991485e-05 -7.4090154e-05 -0.00015566501 0.0001067807 -389.23808 0 11300 -389.23808 -389.23808 -3.7261266e-07 3.5220461e-06 1.6468106e-07 -4.8045651e-06 -389.23808 0 11400 -389.23808 -389.23808 -4.908136e-11 -7.2929933e-10 1.2416472e-10 4.5789053e-10 -389.23808 0 11411 -389.23808 -389.23808 5.4328017e-10 5.6623525e-10 5.5310997e-10 5.1049528e-10 -389.23808 0 Loop time of 0.199071 on 1 procs for 272 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 = -389.238075188 -389.238075188 -389.238075188 Force two-norm initial, final = 9.17573e-05 1.99301e-12 Force max component initial, final = 5.6907e-05 6.82367e-13 Final line search alpha, max atom move = 1 6.82367e-13 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17338 | 0.17338 | 0.17338 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062072 | 0.0062072 | 0.0062072 | 0.0 | 3.12 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.11 Other | | 0.0192 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11411 -389.23808 -389.23808 -0.014450999 -0.047482744 -0.0091256781 0.013255425 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 11411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11411 -389.23808 -389.23808 -0.014450999 -0.047482744 -0.0091256781 0.013255425 -389.23808 0 11500 -389.23808 -389.23808 -1.4133508e-06 4.6302947e-05 -1.3775143e-05 -3.6767856e-05 -389.23808 0 11569 -389.23808 -389.23808 1.6911779e-06 -1.6904725e-06 4.3329969e-06 2.4310094e-06 -389.23808 0 Loop time of 0.127702 on 1 procs for 158 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238075189 -389.238075189 -389.238075189 Force two-norm initial, final = 9.19502e-05 6.35718e-09 Force max component initial, final = 5.72212e-05 5.22167e-09 Final line search alpha, max atom move = 1 5.22167e-09 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11069 | 0.11069 | 0.11069 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043645 | 0.0043645 | 0.0043645 | 0.0 | 3.42 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.02 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.11 Other | | 0.01249 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09 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 ***********************************************************